--- /dev/null
+#
+# CMake project file for UNRES CSA version
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_CSA_SRC0
+ arcos.f
+ banach.f
+ bank.F
+ cartder.F
+ cartprint.f
+ chainbuild.F
+ checkder_p.F
+ contact.f
+ convert.f
+ cored.f
+ csa.f
+ dfa.F
+ diff12.f
+ distfit.f
+ djacob.f
+ econstr_local.F
+ elecont.f
+ energy_p_new_barrier.F
+ fitsq.f
+ gen_rand_conf.F
+ geomout_min.F
+ gradient_p.F
+ indexx.f
+ initialize_p.F
+ intcartderiv.F
+ intcor.f
+ intlocal.f
+ int_to_cart.f
+ local_move.f
+ matmult.f
+ minimize_p.F
+ minim_jlee.F
+ minim_mult.F
+ misc.f
+ MP.F
+ newconf.F
+ parmread.F
+ pinorm.f
+ printmat.f
+ prng_32.F
+ randgens.f
+ ran.f
+ readpdb.F
+ readrtns_csa.F
+ rescode.f
+ rmdd.f
+ rmsd.F
+ sc_move.F
+ shift.F
+ sumsld.f
+ test.F
+ timing.F
+ TMscore_subroutine.f
+ together.F
+ unres_csa.F
+)
+
+set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
+
+set(UNRES_CSA_PP_SRC
+ bank.F
+ cartder.F
+ chainbuild.F
+ checkder_p.F
+ dfa.F
+ econstr_local.F
+ energy_p_new_barrier.F
+ gen_rand_conf.F
+ geomout_min.F
+ gradient_p.F
+ initialize_p.F
+ intcartderiv.F
+ minimize_p.F
+ minim_jlee.F
+ minim_mult.F
+ MP.F
+ newconf.F
+ parmread.F
+ prng_32.F
+ readpdb.F
+ readrtns_csa.F
+ rmsd.F
+ sc_move.F
+ shift.F
+ test.F
+ timing.F
+ together.F
+ unres_csa.F
+)
+
+
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(FFLAGS0 "-c -ip -w" )
+ set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
+ set(FFLAGS2 "-c -w -g -00 ")
+ #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+ set(FFLAGS3 "-c -w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-cpp -c -I. ")
+ set(FFLAGS1 "-cpp -c -g -I. " )
+ set(FFLAGS2 "-cpp -c -I. ")
+ #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+ set(FFLAGS3 "-cpp -c -I. " )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# Add MPI compiler flags
+if(UNRES_WITH_MPI)
+ set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
+ set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
+ set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
+ set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+endif(UNRES_WITH_MPI)
+
+set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+#=========================================
+# Settings for CSA force fields
+#=========================================
+
+if(UNRES_CSA_FF STREQUAL "CASP3" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_TOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DMOMENT" )
+elseif(UNRES_CSA_FF STREQUAL "ALPHA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "BETA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "CASP5")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "3P")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "4P")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+endif(UNRES_CSA_FF STREQUAL "CASP3")
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
+#=========================================
+# Compiler specific flags
+#=========================================
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+ # Add new gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#=========================================
+# Add MPI preprocessor flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
+
+# Apply preprocesor flags to *.F files
+set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+
+#=========================================
+# cinfo.f workaround for CMake
+#=========================================
+# get current time
+TODAY(DATE)
+# generate cinfo.f
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+"C CMake generated file
+ subroutine cinfo
+ include 'COMMON.IOUNITS'
+ write(iout,*)'++++ Compile info ++++'
+ write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
+ write(iout,*)'Compiled ${DATE}'
+ write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
+ write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
+ write(iout,*)'OS release: ${CMAKE_SYSTEM}'
+ write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
+ write(iout,*)'CSA Force field: ${UNRES_CSA_FF}'
+ write(iout,*)'++++ End of compile info ++++'
+ return
+ end
+")
+# set include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+
+#=========================================
+# Set full unres CSA sources
+#=========================================
+set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
+set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+#add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
+
+#=========================================
+# Link libraries
+#=========================================
+# link MPI library (libmpich.a)
+target_link_libraries( UNRES_BIN-CSA ${MPIF_LIBRARIES} )
+# link libxdrf.a
+#target_link_libraries( ${UNRES_BIN} xdrf )
+
+#=========================================
+# TESTS
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+# ala10.inp
+# )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+# ADD_CUSTOM_COMMAND (
+# TARGET ${UNRES_BIN}
+# POST_BUILD
+# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+# )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+# test_single_ala.sh
+#=========================================
+
+#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+#"#!/bin/sh
+#export POT=GB
+#export PREFIX=ala10
+#-----------------------------------------------------------------------------
+#UNRES_BIN=./${UNRES_BIN}
+#-----------------------------------------------------------------------------
+#DD=${CMAKE_SOURCE_DIR}/PARAM
+#export BONDPAR=$DD/bond.parm
+#export THETPAR=$DD/thetaml.5parm
+#export ROTPAR=$DD/scgauss.parm
+#export TORPAR=$DD/torsion_631Gdp.parm
+#export TORDPAR=$DD/torsion_double_631Gdp.parm
+#export ELEPAR=$DD/electr_631Gdp.parm
+#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+#export SCPPAR=$DD/scp.parm
+#export SCCORPAR=$DD/rotcorr_AM1.parm
+#export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+#$UNRES_BIN
+#")
+
+#=========================================
+# ala10.inp
+#=========================================
+
+#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
+#"ala10 unblocked
+#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
+#reset_moment=1000 reset_vel=1000 MDPDB
+#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
+#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
+#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
+#WVDWPP=0.11371 WHPB=1.00000 &
+#CUTOFF=7.00000 WCORR4=0.00000
+#12
+#XAAAAAAAAAAX
+# 0
+# 0
+# 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
+# 90.0000 90.0000
+# 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
+# 180.0000
+# 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
+# 110.0000 110.0000
+# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+# -120.0000 -120.0000
+#")
+
+
+# Add tests
+
+#if(NOT UNRES_WITH_MPI)
+
+# add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+#endif(NOT UNRES_WITH_MPI)
+
--- /dev/null
+ real*8 dihang,etot,bvar,bene,rene,rvar,avedif,difmin,
+ & ebmin,ebmax,ebmaxt,cutdif,dij,dihang_in
+ integer ibank,is,jbank,ibmin,ibmax,nbank,nconf,iuse,nstep,icycle,
+ & iseed,ntbank,ntbankm,iref,nconf_in,indb,ilastnstep,
+ & bvar_nss,bvar_ss,bvar_ns,bvar_s,
+ & nss_in,iss_in,jss_in,nadd
+ common/varin/dihang_in(mxang,maxres,mxch,mxio),nss_in(mxio),
+ & iss_in(maxss,mxio),jss_in(maxss,mxio)
+ common/minvar/dihang(mxang,maxres,mxch,mxio),etot(mxio),rmsn(mxio)
+ & ,pncn(mxio),nss_out(mxio),
+ & iss_out(maxss,mxio),jss_out(maxss,mxio)
+ common/bank/
+ * bvar(mxang,maxres,mxch,mxio),bene(mxio),rene(mxio),
+ * brmsn(mxio),rrmsn(mxio),
+ * bpncn(mxio),rpncn(mxio),
+ * rvar(mxang,maxres,mxch,mxio),ibank(mxio),is(mxio),
+ * avedif,difmin,ebmin,ebmax,ebmaxt,dele,difcut,cutdif,
+ * rmscut,pnccut,
+ * jbank(mxio),dij(mxio,mxio),ibmin,ibmax,
+ * nbank,ntbank,ntbankm,nconf,iuse,nstep,icycle,iseed,iref,
+ * nconf_in,ilastnstep,nadd
+ common/bank_disulfid/ bvar_nss(mxio),bvar_ss(2,maxss,mxio),
+ * bvar_ns(mxio),bvar_s(maxss,mxio)
+ common/mvstat/ movenx(mxio),movernx(mxio),
+ & nstatnx(0:mxmv,3),nstatnx_tot(0:mxmv,3),indb(mxio,9),
+ & parent(3,mxio)
+ common/send2/isend2(mxio),iff_in(maxres,mxio2),
+ & dihang_in2(mxang,maxres,mxch,mxio2),
+ & idata(5,mxio)
--- /dev/null
+ double precision phibound(2,maxres)
+ common /bounds/ phibound
--- /dev/null
+ integer i,j,k,l
+ double precision erij,rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj,
+ & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12,
+ & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1,
+ & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2,
+ & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2,
+ & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder,
+ & dsci_inv,dscj_inv,gg
+ common /calc/ erij(3),rij,xj,yj,zj,dxi,dyi,dzi,dxj,dyj,dzj,
+ & chi1,chi2,chi12,chip1,chip2,chip12,alf1,alf2,alf12,om1,om2,om12,
+ & om1om2,chiom1,chiom2,chiom12,chipom1,chipom2,chipom12,eps1,
+ & faceps1,faceps1_inv,eps1_om12,facsig,sigsq,sigsq_om1,sigsq_om2,
+ & sigsq_om12,facp,facp_inv,facp1,eps2rt,eps2rt_om1,eps2rt_om2,
+ & eps2rt_om12,eps3rt,eom1,eom2,eom12,evdwij,eps2der,eps3der,sigder,
+ & dsci_inv,dscj_inv,gg(3),i,j
--- /dev/null
+ integer nres,nsup,nstart_sup,nz_start,nz_end,iz_sc,
+ & nres0,nstart_seq
+ double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm,t,r,
+ & prod,rt,dc_work,cref,crefjlee
+ common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2),
+ & xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2),
+ & dc_work(MAXRES6),nres,nres0
+ common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
+ & rt(3,3,maxres)
+ common /refstruct/ cref(3,maxres2+2),crefjlee(3,maxres2+2),
+ & nsup,nstart_sup,nstart_seq
+ common /from_zscore/ nz_start,nz_end,iz_sc
--- /dev/null
+C Change 12/1/95 - common block CONTACTS1 included.
+ integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
+ double precision facont,gacont
+ common /contacts/ ncont,ncont_ref,icont(2,maxcont),
+ & icont_ref(2,maxcont)
+ common /contacts1/ facont(maxconts,maxres),
+ & gacont(3,maxconts,maxres),
+ & num_cont(maxres),jcont(maxconts,maxres)
+C 12/26/95 - H-bonding contacts
+ common /contacts_hb/
+ & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
+ & gacontp_hb3(3,maxconts,maxres),
+ & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
+ & gacontm_hb3(3,maxconts,maxres),
+ & gacont_hbr(3,maxconts,maxres),
+ & grij_hb_cont(3,maxconts,maxres),
+ & facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
+ & ees0m(maxconts,maxres),d_cont(maxconts,maxres),
+ & num_cont_hb(maxres),jcont_hb(maxconts,maxres)
+C 10/30/99 Added other pre-computed vectors and matrices needed
+C to calculate three - six-order el-loc correlation terms
+ double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
+ & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,
+ & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
+ common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
+ & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
+ & obrot_der(2,maxres),obrot2_der(2,maxres)
+C This common block contains vectors and matrices dependent on a single
+C amino-acid residue.
+ common /precomp1/ mu(2,maxres),muder(2,maxres),Ub2(2,maxres),
+ & Ub2der(2,maxres),Ctobr(2,maxres),Ctobrder(2,maxres),
+ & Dtobr2(2,maxres),Dtobr2der(2,maxres),
+ & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
+ & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
+ & DtUg2(2,2,maxres),DtUg2der(2,2,maxres)
+C This common block contains vectors and matrices dependent on two
+C consecutive amino-acid residues.
+ double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
+ & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
+ common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
+ & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
+ & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
+ & DtUg2EUg(2,2,maxres),Ug2DtEUg(2,2,maxres),
+ & Ug2DtEUgder(2,2,2,maxres),DtUg2EUgder(2,2,2,maxres)
+ double precision costab,sintab,costab2,sintab2
+ common /rotat_old/ costab(maxres),sintab(maxres),
+ & costab2(maxres),sintab2(maxres)
+C This common block contains dipole-interaction matrices and their
+C Cartesian derivatives.
+ double precision a_chuj,a_chuj_der
+ common /dipmat/ a_chuj(2,2,maxconts,maxres),
+ & a_chuj_der(2,2,3,5,maxconts,maxres)
+ double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
+ & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
+ & AEAb2,AEAb2derg,AEAb2derx,g_contij,ekont
+ common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
+ & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
+ & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
+ & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
+ & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
+ & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
+ & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
+ & g_contij(3,2),ekont
+C 12/13/2008 (again Poland-Jaruzel war anniversary)
+C RE: Parallelization of 4th and higher order loc-el correlations
+ integer ncont_sent,ncont_recv,iint_sent,iisent_local,
+ & itask_cont_from,itask_cont_to,ntask_cont_from,ntask_cont_to,
+ & nat_sent,iat_sent,iturn3_sent,iturn4_sent,iturn3_sent_local,
+ & iturn4_sent_local
+ common /contdistrib/ ncont_sent(maxres),ncont_recv(maxres),
+ & iint_sent(4,maxres,maxres),iint_sent_local(4,maxres,maxres),
+ & iturn3_sent(4,maxres),iturn4_sent(4,maxres),
+ & iturn3_sent_local(4,maxres),iturn4_sent_local(4,maxres),
+ & nat_sent,iat_sent(maxres),itask_cont_from(0:max_fg_procs-1),
+ & itask_cont_to(0:max_fg_procs-1),ntask_cont_from,ntask_cont_to
--- /dev/null
+C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
+C interactions
+c 7/25/08 Commented out; not needed when cumulants used
+C Interactions of pseudo-dipoles generated by loc-el interactions.
+ double precision dip,dipderg,dipderx
+ common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
+ & dipderx(3,5,4,maxconts,maxres)
--- /dev/null
+ integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad,
+ & inprint,i2ndstr,mucadyn,constr_dist
+ logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec,
+ & sideadd,lsecondary,read_cart,unres_pdb,
+ & vdisulf,searchsc,lmuca,dccart,extconf,out1file,
+ & gnorm_check,gradout,split_ene
+ common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf,
+ & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint,
+ & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
+ & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
+ & constr_dist,gnorm_check,gradout,split_ene
+C... minim = .true. means DO minimization.
+C... energy_dec = .true. means print energy decomposition matrix
--- /dev/null
+ integer ngroup,igroup,ntotgr,numch,irestart,ndiff,nbankm,iucut
+ double precision diffcut
+ common/alphaa/ ngroup(mxgr),igroup(3,mxang,mxgr),ntotgr,numch
+ common/csa_input/cut1,cut2,eglob_csa,estop,jstart,jend,
+ & n1,n2,n3,n4,n5,n6,n7,n8,n9,n14,n15,n16,n17,n18,n0,
+ & is1,is2,nseed,ntotal,icmax,nstmax,irestart,nran0,nran1,irr,
+ & nglob_csa,nmin_csa,ndiff,nbankm,iucut
+ logical ldih_bias,tm_score
+ common/dih_control/rdih_bias,ldih_bias,tm_score
+ common/diffcuta/ diffcut
+
--- /dev/null
+ double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gelc_long,
+ & gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp,
+ & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gloc_x,dtheta,dphi,dalpha,
+ & domega,gscloc,gsclocx,gradcorr,gradcorr_long,gradcorr5_long,
+ & gradcorr6_long,gcorr6_turn_long,gvdwcT,gvdwxT
+ integer nfl,icg
+ common /derivatT/ gvdwcT(3,maxres),gvdwxT(3,maxres)
+ common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
+ & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
+ & gvdwc(3,maxres),gelc(3,maxres),gelc_long(3,maxres),
+ & gvdwpp(3,maxres),gvdwc_scpp(3,maxres),
+ & gradx_scp(3,maxres),gvdwc_scp(3,maxres),ghpbx(3,maxres),
+ & ghpbc(3,maxres),gloc(maxvar,2),gradcorr(3,maxres),
+ & gradcorr_long(3,maxres),gradcorr5_long(3,maxres),
+ & gradcorr6_long(3,maxres),gcorr6_turn_long(3,maxres),
+ & gradxorr(3,maxres),gradcorr5(3,maxres),gradcorr6(3,maxres),
+ & gloc_x(maxvar,2),gel_loc(3,maxres),gel_loc_long(3,maxres),
+ & gcorr3_turn(3,maxres),
+ & gcorr4_turn(3,maxres),gcorr6_turn(3,maxres),gradb(3,maxres),
+ & gradbx(3,maxres),gel_loc_loc(maxvar),gel_loc_turn3(maxvar),
+ & gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),gcorr_loc(maxvar),
+ & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
+ & gsccorx(3,maxres),gsccor_loc(maxres),dtheta(3,2,maxres),
+ & gscloc(3,maxres),gsclocx(3,maxres),
+ & dphi(3,3,maxres),dalpha(3,3,maxres),domega(3,3,maxres),nfl,icg ,
+ & gdfad(3,maxres),gdfat(3,maxres),gdfan(3,maxres),gdfab(3,maxres)
+
+ double precision derx,derx_turn
+ common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
+ double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
+ & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres),
+ & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres),
+ & dZZ_XYZtab(3,maxres)
+ common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab,
+ & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab
+ integer igrad_start,igrad_end,jgrad_start(maxres),
+ & jgrad_end(maxres)
+ common /mpgrad/ igrad_start,igrad_end,jgrad_start,jgrad_end
--- /dev/null
+C =======
+C COMMON.DFA
+C =======
+C 2010/12/20 By Juyong Lee
+C
+c parameter
+C [ 8 * ( Nres - 8 ) ] distance restraints
+C [ 2 * ( Nres - 8 ) ] angle restraints
+C [ Nres ] neighbor restraints
+C Total : ~ 11 * Nres restraints
+C
+C
+ INTEGER IDFAMAX,IDFAMX2,IDFACMD,IDMAXMIN, MAXN
+ PARAMETER(IDFAMAX=4000,IDFAMX2=1000,IDFACMD=500,IDMAXMIN=500)
+ PARAMETER(MAXN=4)
+ real*8 wwdist,wwangle,wwnei
+ parameter(wwdist=1.0d0,wwangle=1.0d0,wwnei=1.0d0)
+
+C IDFAMAX - maximum number of DFA restraint including distance, angle and
+C number of neighbors ( Max of assign statement )
+C IDFAMX2 - maximum number of atoms which are targets of restraints
+C IDFACMD - maximum number of 'DFA' command call
+C IDMAXMIN - Maximum number of minima of dist, angle and neighbor info. from fragments
+C MAXN - Maximum Number of shell, currently 4
+C MAXRES - Maximum number of CAs
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc
+C INTEGER
+C DFANUM - Number of ALL DFA restrants
+c IDFA[DIS, PHI, THE, NEI] - NUMBER of restraints
+c IDISNUM - number of minima for a distance restraint
+c IPHINUM - number of minima for a phi angle restraint
+c ITHENUM - number of minima for a theta angle restraint
+c INEINUM - number of minima for a number of neighbors restraint
+
+c IDISLIS - atom number of two atoms for distance restraint
+c IPHILIS - atom numbers of four atoms for angle restraint
+c ITHELIS - atom numbers of four atoms for angle restraint
+c INEILIS - atom number of center of neighbor calculation
+c JNEILIS - atom number of target of neighboring calculation
+c JNEINUM - number of target atoms of neighboring term
+C KSHELL - SHELL number
+
+C ishiftca - index shift for CA atoms in UNRES (1 if the 1st aa != GLY)
+C ilastca - index of the last CA atom in UNRES (nres-1 if last aa != GLY)
+
+C old only for CHARMM
+C STOAGDF - Store assign information ( How many assign within one command )
+C NMAP - mapping between dfanum and ndis, nphi, nthe, nnei
+
+ INTEGER IDFADIS,IDFAPHI,IDFATHE,IDFANEI,
+ & IDISLIS,IPHILIS,ITHELIS,INEILIS,
+ & IDISNUM,IPHINUM,ITHENUM,INEINUM,
+ & FNEI,
+ & NCA,ICAIDX,
+ & STOAGDF, NMAP, IDFACAT, KDISNUM, KSHELL
+ & ishiftca,ilastca
+ COMMON /IDFA/ DFACMD, DFANUM,
+ & IDFADIS, IDFAPHI, IDFANEI, IDFATHE,
+ & IDISNUM(IDFAMAX), IPHINUM(IDFAMAX),
+ & ITHENUM(IDFAMAX), INEINUM(IDFAMAX),
+ & FNEI(IDFAMAX,IDMAXMIN), IDISLIS(2,IDFAMAX),
+ & IPHILIS(5,IDFAMAX), ITHELIS(5,IDFAMAX),
+ & INEILIS(IDFAMAX),
+ & KSHELL(IDFAMAX),
+ & IDFACAT(IDFACMD),
+ & KDISNUM(IDFAMAX),
+ & NCA, ICAIDX(MAXRES)
+ COMMON /IDFA2/ ishiftca,ilastca
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C REAL VARIABLES
+C
+c SCC[DIST, PHI, THE] - weight of each calculations
+c FDIST - distance minima
+C FPHI - phi minima
+c FTHE - theta minima
+C DFAEXP : calculate expential function in advance
+C
+ REAL*8 SCCDIST, SCCPHI, SCCTHE, SCCNEI, FDIST, FPHI1, FPHI2,
+ & FTHE1, FTHE2,
+ & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC,
+ & WSHET, EDFABET,
+ & CK, SCK
+c & ,DFAEXP
+
+ COMMON /RDFA/ SCCDIST(IDFAMAX,IDMAXMIN),FDIST(IDFAMAX,IDMAXMIN),
+ & SCCPHI(IDFAMAX,IDMAXMIN), SCCTHE(IDFAMAX,IDMAXMIN),
+ & SCCNEI(IDFAMAX,IDMAXMIN),
+ & FPHI1(IDFAMAX,IDMAXMIN), FPHI2(IDFAMAX,IDMAXMIN),
+ & FTHE1(IDFAMAX,IDMAXMIN), FTHE2(IDFAMAX,IDMAXMIN),
+ & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC,
+ & WSHET(MAXRES,MAXRES), EDFABET,
+ & CK(4),SCK(4),S1(4),S2(4)
+c & ,DFAEXP(15001),
+
+ DATA CK/1.0D0,1.58740105197D0,2.08008382305D0,2.51984209979D0/
+ DATA SCK/1.0D0,1.25992104989D0,1.44224957031D0,1.58740105197D0/
+ DATA S1/3.75D0,5.75D0,7.75D0,9.75D0/
+ DATA S2/4.25D0,6.25D0,8.25D0,10.25D0/
--- /dev/null
+c parameter (maxres22=maxres*(maxres+1)/2)
+ parameter (maxres22=1)
+ double precision w,d0,DRDG,DD,H,XX
+ integer nbfrag,bfrag,nhfrag,hfrag,bvar_frag,hvar_frag,nhpb0,
+ 1 lvar_frag,svar_frag,avar_frag
+ COMMON /c_frag/ nbfrag,bfrag(4,maxres/3),nhfrag,hfrag(2,maxres/3)
+ COMMON /frag/ bvar_frag(mxio,6),hvar_frag(mxio,3),
+ 1 lvar_frag(mxio,3),svar_frag(mxio,3),
+ 2 avar_frag(mxio,5)
+ COMMON /WAGI/ w(MAXRES22),d0(MAXRES22)
+ COMMON /POCHODNE/ NX,NY,DRDG(MAXRES22,MAXRES),DD(MAXRES22),
+ 1 H(MAXRES,MAXRES),XX(MAXRES)
+ COMMON /frozen/ mask(maxres)
+ COMMON /store0/ nhpb0
--- /dev/null
+C-----------------------------------------------------------------------
+C The following COMMON block selects the type of the force field used in
+C calculations and defines weights of various energy terms.
+C 12/1/95 wcorr added
+C-----------------------------------------------------------------------
+ integer n_ene_comp,rescale_mode
+ common /ffield/ wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,
+ & wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
+ & wturn6,wvdwpp,wsct,weights(n_ene),temp0,
+ & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta,
+ & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp,
+ & rescale_mode
+ common /potentials/ potname(5)
+ character*3 potname
+C-----------------------------------------------------------------------
+C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
+C corresponding to side-chain, electrostatic, torsional, valence-angle,
+C and local side-chain terms.
+C
+C IPOT determines which SC...SC interaction potential will be used:
+C 1 - LJ: 2n-n Lennard-Jones
+C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
+C 3 - BP; Berne-Pechukas (angular dependence)
+C 4 - GB; Gay-Berne (angular dependence)
+C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
+C------------------------------------------------------------------------
--- /dev/null
+ double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
+ common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
--- /dev/null
+ integer nharp_seed(max_seed),nharp_tot,
+ & iharp_seed(4,maxres/3,max_seed),iharp_use(0:4,maxres/3,max_seed),
+ & nharp_use(max_seed)
+ common /spinka/ nharp_seed,nharp_tot,iharp_seed,iharp_use,
+ & nharp_use
--- /dev/null
+ character*80 titel
+ common /header/ titel
--- /dev/null
+c NPROCS - total number of processors;
+c MyID - processor's ID;
+c MasterID - master processor's ID.
+ integer MyId,AllGrp,DontCare,MasterId,WhatsUp,ifinish
+ logical koniec
+ integer tag,status(MPI_STATUS_SIZE)
+ common /info/ myid,masterid,allgrp,dontcare,
+ & koniec(0:maxprocs-1),WhatsUp,ifinish(maxprocs-1)
+c... 5/12/96 - added variables for collective communication
+c FGPROCS - Number of fine-grain processors per coarse-grain task;
+c NCTASKS - Number of coarse-grain tasks;
+c MYGROUP - label of the processor's FG group id;
+c BOSSID - ID of group's master;
+c FGLIST - list of group's FG processors.
+c MSGLEN_VAR - length of the vector of variables passed to the fine-grain
+c slave processors
+ integer fgprocs,nctasks,mygroup,bossid,cglabel,
+ & cglist(max_cg_procs),cgGroupID,fglist(max_fg_procs),
+ & fgGroupID,MyRank
+ common /info1/ fgprocs,nctasks,mygroup,bossid,cglabel,cglist,
+ & cgGroupID,fglist,fgGroupID,MyRank,msglen_var
--- /dev/null
+ double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6
+ integer expon,expon2
+ integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,
+ & ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr,iscpstart,
+ & iscpend,iatsc_s,iatsc_e,
+ & iatel_s,iatel_e,iatscp_s,iatscp_e,iatel_s_vdw,iatel_e_vdw,
+ & ispp,iscp
+ common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp),
+ & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
+ & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
+ & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro,
+ & ielstart(maxres),ielend(maxres),ielstart_vdw(maxres),
+ & ielend_vdw(maxres),nscp_gr(maxres),
+ & iscpstart(maxres,maxint_gr),iscpend(maxres,maxint_gr),
+ & iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,iatel_e_vdw,
+ & iatscp_s,iatscp_e,ispp,iscp
+C 12/1/95 Array EPS included in the COMMON block.
+ double precision eps,sigma,sigmaii,rs0,chi,chip,alp,sigma0,sigii,
+ & rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp
+ common /body/eps(ntyp,ntyp),sigma(0:ntyp1,0:ntyp1),
+ & sigmaii(ntyp,ntyp),
+ & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp),
+ & sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2),
+ & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(20,2),rscp(20,2)
+c 12/5/03 modified 09/18/03 Bond stretching parameters.
+ double precision vbldp0,vbldsc0,akp,aksc,abond0
+ integer nbondterm
+ common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
+ & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp)
+ double precision wdti,wdti2,wdti4,wdti8,
+ & wdtii,wdtii2,wdtii4,wdtii8
+ common /nosehoover_dt/
+ & wdti(maxyosh),wdti2(maxyosh),wdti4(maxyosh),wdti8(maxyosh),
+ & wdtii(maxyosh),wdtii2(maxyosh),wdtii4(maxyosh),wdtii8(maxyosh)
--- /dev/null
+C-----------------------------------------------------------------------
+C I/O units used by the program
+C-----------------------------------------------------------------------
+C 9/18/99 - unit ifourier and filename fouriername included to identify
+C the file from which the coefficients of second-order Fourier expansion
+C of the local-interaction energy are read.
+C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
+C included.
+C-----------------------------------------------------------------------
+C General I/O units & files
+ integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,
+ & itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,
+ & ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart,
+ & irest1,isccor,ithep_pdb,irotam_pdb
+ common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,
+ & irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,
+ & istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,
+ & icart,irest1,isccor,ithep_pdb,irotam_pdb
+ character*256 outname,intname,pdbname,mol2name,statname,intinname,
+ & entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
+ & mremd_rst_name,curdir,pref_orig
+ character*4 liczba
+ common /fnames/ outname,intname,pdbname,mol2name,statname,
+ & intinname,entname,prefix,pot,secpred,rest2name,qname,
+ & cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba
+C CSA I/O units & files
+ character*256 csa_rbank,csa_seed,csa_history,csa_bank,
+ & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
+ & csa_bank_reminimized,csa_native_int,csa_in
+ common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,
+ & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
+ & csa_bank_reminimized,csa_native_int,csa_in
+ integer icsa_rbank,icsa_seed,icsa_history,icsa_bank,
+ & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
+ & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
+ common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,
+ & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
+ & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
+C Parameter files
+ character*256 bondname,thetname,rotname,torname,tordname,
+ & fouriername,elename,sidename,scpname,sccorname,patname,
+ & thetname_pdb,rotname_pdb
+ common /parfiles/ bondname,thetname,rotname,torname,tordname,
+ & fouriername,elename,sidename,scpname,sccorname,patname,
+ & thetname_pdb,rotname_pdb
+ character*3 pot
+C-----------------------------------------------------------------------
+C INP - main input file
+C IOUT - list file
+C IGEOM - geometry output in the form of virtual-chain internal coordinates
+C INTIN - geometry input (for multiple conformation processing) in int. coords.
+C IPDB - Cartesian-coordinate output in PDB format
+C IMOL2 - Cartesian-coordinate output in Tripos mol2 format
+C IPDBIN - PDB input file
+C ITHEP - virtual-bond torsional angle parametrs
+C IROTAM - side-chain geometry and local-interaction parameters
+C ITORP - torsional parameters
+C ITORDP - double torsional parameters
+C IFOURIER - coefficients of the expansion of local-interaction energy
+C IELEP - electrostatic-interaction parameters
+C ISIDEP - side-chain interaction parameters.
+C ISCPP - SCp interaction parameters.
+C IBOND - virtual-bond constant parameters and moments of inertia.
+C ISCCOR - parameters of the potential of SCCOR term
+C ICBASE - data base with Cartesian coords of known structures.
+C ISTAT - energies and other conf. characteristics from an MCM run.
+C IENTIN - entropy from preceeding simulation(s) to be read in.
+C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
+C-----------------------------------------------------------------------
--- /dev/null
+ double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
+ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
+ integer nlob
+C Parameters of the virtual-bond-angle probability distribution
+ common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
+ & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
+ & sigc0(ntyp)
+C Parameters of the side-chain probability distribution
+ common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
+ & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+ & nlob(ntyp1)
+C Parameters of ab initio-derived potential of virtual-bond-angle bending
+ integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+ & ithetyp(ntyp1),nntheterm
+ double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
+ & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
+ & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
+ & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
+ & maxthetyp1),
+ & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
+ & maxthetyp1)
+ common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+ & ffthet,
+ & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+ & ndouble,nntheterm
+C Virtual-bond lenghts
+ double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
+ integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
+ & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+ & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+ & iint_end,iphi1_start,iphi1_end,
+ & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
+ & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
+ & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
+ & iphi1_displ(0:max_fg_procs-1),iphi1_count(0:max_fg_procs-1),
+ & ivec_displ(0:max_fg_procs-1),ivec_count(0:max_fg_procs-1),
+ & iset_displ(0:max_fg_procs-1),iset_count(0:max_fg_procs-1),
+ & iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
+ common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
+ common /indices/ loc_start,loc_end,ithet_start,ithet_end,
+ & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+ & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+ & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
+ & ivec_count,iset_displ,
+ & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
+ & iphi_displ,iphi_count,iphi1_displ,iphi1_count
+C Inverses of the actual virtual bond lengths
+ common /invlen/ vbld_inv(maxres2)
--- /dev/null
+c Variables (set in init routine) never modified by local_move
+ integer init_called
+ logical locmove_output
+ double precision min_theta, max_theta
+ double precision dmin2,dmax2
+ double precision flag,small,small2
+
+ common /loc_const/ init_called,locmove_output,min_theta,
+ + max_theta,dmin2,dmax2,flag,small,small2
+
+c Workspace for local_move
+ integer a_n,b_n,res_n
+ double precision a_ang,b_ang,res_ang
+ logical a_tab,b_tab,res_tab
+
+ common /loc_work/ res_ang(0:11),a_ang(0:7),b_ang(0:3),
+ + res_n,res_tab(0:2,0:2,0:11),
+ + a_n,a_tab(0:2,0:7),
+ + b_n,b_tab(0:2,0:3)
--- /dev/null
+ double precision
+ & gvdwc_max,gvdwc_scp_max,gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
+ & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
+ & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
+ & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
+ & gsccorx_max,gsclocx_max
+ common /maxgrad/
+ & gvdwc_max,gvdwc_scp_max,gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
+ & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
+ & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
+ & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
+ & gsccorx_max,gsclocx_max
--- /dev/null
+C... Following COMMON block contains general variables controlling the MC/MCM
+C... procedure
+c-----------------------------------------------------------------------------
+ double precision Tcur,Tmin,Tmax,TstepH,TstepC,RanFract,
+ & overlap_cut,e_up,delte
+ integer nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,
+ & maxrepm,ngen,ntrial,ntherm,nrepm,neneval,nsave,maxoverlap,
+ & nsave_part,max_mcm_it,nsweep,print_mc
+ logical print_stat,print_int
+ common /mcm/ Tcur,Tmin,Tmax,TstepH,TstepC,Rbol,betbol,RanFract,
+ & overlap_cut,e_up,delte,
+ & nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,maxrepm,
+ & maxoverlap,ntrial,max_mcm_it,
+ & ngen,ntherm,nrepm,neneval,nsave,nsave_part(max_cg_procs),nsweep,
+ & print_mc,print_stat,print_int
+c-----------------------------------------------------------------------------
+C... The meaning of the above variables is as follows:
+C... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively;
+C... NstepC,NStepH - Number of cooling and heating steps, respectively;
+C... TstepH,TstepC - factors by which T is multiplied in order to be
+C... increased or decreased.
+C... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur));
+C... Rbol - the gas constant;
+C... RanFract - the chance that a new conformation will be random-generated;
+C... maxacc - maximum number of accepted conformations;
+C... maxgen,ngen - Maximum and current number of generated conformations;
+C... maxtrial,ntrial - maximum number of trials before temperature is increased
+C... and current number of trials, respectively;
+C... maxrepm,nrepm - maximum number of allowed minima repetition and current
+C... number of minima repetitions, respectively;
+C... maxoverlap - max. # of overlapping confs generated in a single iteration;
+C... neneval - number of energy evaluations;
+C... nsave - number of confs. in the backup array;
+C... nsweep - the number of macroiterations in generating the distributions.
+c------------------------------------------------------------------------------
+C... Following COMMON block contains variables controlling motion.
+c------------------------------------------------------------------------------
+ double precision sumpro_type,sumpro_bond
+ integer koniecl, Nbm,MaxSideMove,nmove,moves(-1:MaxMoveType+1),
+ & moves_acc(-1:MaxMoveType+1),nacc_tot,nacc_part(0:MaxProcs)
+ common /move/ sumpro_type(0:MaxMoveType),sumpro_bond(0:maxres),
+ & koniecl,Nbm,MaxSideMove,nmove,nbond_move(maxres),
+ & nbond_acc(maxres),moves,moves_acc
+ common /accept_stats/ nacc_tot,nacc_part
+ integer nwindow,winstart,winend,winlen
+ common /windows/ nwindow,winstart(maxres),winend(maxres),
+ & winlen(maxres)
+ character*16 MovTypID
+ common /moveID/ MovTypID(-1:MaxMoveType+1)
+c------------------------------------------------------------------------------
+C... koniecl - the number of bonds to be considered "end bonds" subjected to
+C... end moves;
+C... Nbm - The maximum length of N-bond segment to be moved;
+C... MaxSideMove - maximum number of side chains subjected to local moves
+C... simultaneously;
+C... nmove - the current number of attempted moves;
+C... nbond_move(*) array that stores the total numbers of 2-bond,3-bond,...
+C... moves;
+C... nendmove - number of endmoves;
+C... nbackmove - number of backbone moves;
+C... nsidemove - number of local side chain moves;
+C... sumpro_type(*) - array that stores the lower and upper boundary of the
+C... random-number range that determines the type of move
+C... (N-bond, backbone or side chain);
+C... sumpro_bond(*) - array that stores the probabilities to perform bond
+C... moves of consecutive segment length.
+C... winstart(*) - the starting position of the perturbation window;
+C... winend(*) - the end position of the perturbation window;
+C... winlen(*) - length of the perturbation window;
+C... nwindow - the number of perturbation windows (0 - entire chain).
--- /dev/null
+ double precision gcart, gxcart, gradcag,gradxag
+ common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
+ & gradcag(3,MAXRES),gradxag(3,MAXRES)
+ integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20),
+ & ipair(2,100,maxprocs/20),iset,
+ & mset(maxprocs/20),nset
+ double precision IP,ISC(ntyp+1),mp,
+ & msc(ntyp+1),d_t_work(MAXRES6),
+ & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
+ & d_af_work(MAXRES6),d_as_work(MAXRES6),
+ & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2),
+ & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2),
+ & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
+ & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
+ & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
+ double precision v_ini,d_time,d_time0,t_bath,tau_bath,
+ & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
+ & edriftmax,
+ & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
+ & qfrag(50),qpair(100),
+ & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
+ & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
+ & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
+ & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
+ & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
+ & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
+ & uconst_back
+ integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
+ & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
+ & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
+ & maxtime_split
+ integer nresn,nyosh,nnos
+ double precision glogs,qmass,vlogs,xlogs
+ logical large,print_compon,tbf,rest,reset_moment,reset_vel,
+ & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp
+ integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
+ & nginv_start,nginv_counts,myginv_ng_count
+ common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
+ & dutheta,dugamma,duscdiff,duscdiffx,
+ & wfrag_back,nfrag_back,ifrag_back
+ common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
+ & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
+ & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
+ common /mdpar/ v_ini,d_time,d_time0,scal_fric,
+ & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
+ & ntime_split,ntime_split0,maxtime_split,
+ & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
+ common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
+ & kinetic_T
+ common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
+ & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
+ & kinetic_force,
+ & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
+ & vtot,dimen,dimen1,dimen3,lang,
+ & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
+ & rattle,RESPA
+ common /inertia/ IP,ISC,MP,MSC
+ double precision scal_fric,rwat,etawat,gamp,
+ & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
+ & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
+ common /langevin/ pstok,restok,gamp,gamsc,
+ & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
+ & reset_fricmat
+ common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
+ & myginv_ng_count,
+ & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
+ & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
+ double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
+ & sold_np,d_t_half,Csplit
+ common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
+ & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit
+ common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
+ & vlogs(maxmnh),xlogs(maxmnh),
+ & nresn,nyosh,nnos,xiresp
--- /dev/null
+ double precision tolf,rtolf
+ integer maxfun,maxmin,minfun,minmin,
+ & print_min_ini,print_min_stat,print_min_res
+ common /minimm/ tolf,rtolf,maxfun,maxmin,minfun,minmin,
+ & print_min_ini,print_min_stat,print_min_res
--- /dev/null
+ character*3 restyp
+ character*1 onelet
+ common /names/ restyp(ntyp+1),onelet(ntyp+1)
+ character*10 ename,wname
+ integer nprint_ene,print_order
+ common /namterm/ ename(n_ene),wname(n_ene),nprint_ene,
+ & print_order(n_ene)
--- /dev/null
+ double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
+ integer ns,nss,nfree,iss
+ common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,
+ & ns,nss,nfree,iss(maxss)
+ double precision dhpb,forcon
+ integer ihpb,jhpb,nhpb
+ common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim),
+ & jhpb(maxdim),nhpb
+ double precision weidis
+ common /restraints/ weidis
+ integer link_start,link_end
+ common /links_split/ link_start,link_end
--- /dev/null
+C Parameters of the SCCOR term
+ double precision v1sccor,v2sccor
+ integer nterm_sccor
+ common/torsion/v1sccor(maxterm_sccor,20,20),
+ & v2sccor(maxterm_sccor,20,20),
+ & nterm_sccor
--- /dev/null
+C Parameters of the SC rotamers (local) term
+ double precision sc_parmin
+ common/scrot/sc_parmin(maxsccoef,20)
--- /dev/null
+ integer king,idint,idreal,idchar,is_done
+ parameter (king=0,idint=1105,idreal=1729,idchar=1597,is_done=1)
+ integer me,cg_rank,fg_rank,fg_rank1,nodes,Nprocs,nfgtasks,kolor,
+ & koniec(0:maxprocs-1),WhatsUp,ifinish(maxprocs-1),CG_COMM,FG_COMM,
+ & FG_COMM1,CONT_FROM_COMM,CONT_TO_COMM,lentyp(0:maxprocs-1),
+ & kolor1,key1,nfgtasks1,MyRank,
+ & max_gs_size
+ logical yourjob, finished, cgdone
+ common/setup/me,MyRank,cg_rank,fg_rank,fg_rank1,nodes,Nprocs,
+ & nfgtasks,nfgtasks1,
+ & max_gs_size,kolor,koniec,WhatsUp,ifinish,CG_COMM,FG_COMM,
+ & FG_COMM1,CONT_FROM_COMM,CONT_TO_COMM,lentyp
+ integer MPI_UYZ,MPI_UYZGRAD,MPI_MU,MPI_MAT1,MPI_MAT2,
+ & MPI_THET,MPI_GAM,
+ & MPI_ROTAT1(0:1),MPI_ROTAT2(0:1),MPI_ROTAT_OLD(0:1),
+ & MPI_PRECOMP11(0:1),MPI_PRECOMP12(0:1),MPI_PRECOMP22(0:1),
+ & MPI_PRECOMP23(0:1)
+ common /types/ MPI_UYZ,MPI_UYZGRAD,MPI_MU,MPI_MAT1,MPI_MAT2,
+ & MPI_THET,MPI_GAM,
+ & MPI_ROTAT1,MPI_ROTAT2,MPI_ROTAT_OLD,MPI_PRECOMP11,MPI_PRECOMP12,
+ & MPI_PRECOMP22,MPI_PRECOMP23
--- /dev/null
+ double precision r_cut,rlamb
+ common /splitele/ r_cut,rlamb
--- /dev/null
+ integer nthread,nexcl,iexam,ipatt
+ double precision ener0,ener,max_time_for_thread,
+ & ave_time_for_thread
+ common /thread/ nthread,nexcl,iexam(2,maxthread),
+ & ipatt(2,maxthread)
+ common /thread1/ ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread),
+ & max_time_for_thread,ave_time_for_thread
--- /dev/null
+ DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY
+ DOUBLE PRECISION WALLTIME
+ INTEGER ISTOP
+c FOUND_NAN - set by calcf to stop sumsl via stopx
+ logical FOUND_NAN
+ COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,WALLTIME
+ COMMON/STOPTIM/ISTOP
+ common /sumsl_flag/ FOUND_NAN
+ double precision t_init,t_MDsetup,t_langsetup,t_MD,
+ & t_enegrad,t_sdsetup,time_bcast,time_reduce,time_gather,
+ & time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,
+ & t_eelecij,time_bcast7,time_bcastc,time_bcastw,time_allreduce,
+ & time_enecalc,time_sumene,time_lagrangian,time_cartgrad,
+ & time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,
+ & time_vec,time_mat,time_ginvmult,time_fricmatmult,time_fric,
+ & time_scatter_fmat,time_scatter_ginv,
+ & time_fsample,time_scatter_fmatmult,time_scatter_ginvmult,
+ & time_stoch,t_eshort,t_elong,t_etotal
+ common /timing/ t_init,t_MDsetup,t_langsetup,
+ & t_MD,t_enegrad,t_sdsetup,time_bcast,time_reduce,time_gather,
+ & time_sendrecv,time_scatter,time_barrier_e,time_barrier_g,
+ & time_bcast7,time_bcastc,time_bcastw,time_allreduce,
+ & t_eelecij,time_enecalc,time_sumene,time_lagrangian,time_cartgrad,
+ & time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,
+ & time_vec,time_mat,time_ginvmult,time_fricmatmult,time_fric,
+ & time_fsample,time_scatter_fmatmult,time_scatter_ginvmult,
+ & time_scatter_fmat,time_scatter_ginv,
+ & time_stoch,t_eshort,t_elong,t_etotal
--- /dev/null
+ integer ndih_constr,idih_constr(maxdih_constr)
+ integer ndih_nconstr,idih_nconstr(maxdih_constr)
+ integer idihconstr_start,idihconstr_end
+ double precision phi0(maxdih_constr),drange(maxdih_constr),ftors
+ common /torcnstr/ phi0,drange,ftors,ndih_constr,idih_constr,
+ & ndih_nconstr,idih_nconstr,idihconstr_start,idihconstr_end
--- /dev/null
+C Torsional constants of the rotation about virtual-bond dihedral angles
+ double precision v1,v2,vlor1,vlor2,vlor3,v0
+ integer itortyp,ntortyp,nterm,nlor,nterm_old
+ common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
+ & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+ & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
+ & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor)
+ & ,nterm_old
+C 6/23/01 - constants for double torsionals
+ double precision v1c,v1s,v2c,v2s
+ integer ntermd_1,ntermd_2
+ common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
+ & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
+ & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
+ & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
+ & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+C 9/18/99 - added Fourier coeffficients of the expansion of local energy
+C surface
+ double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde
+ integer nloctyp
+ common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
+ & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
+ & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
--- /dev/null
+C Store the geometric variables in the following COMMON block.
+ integer ntheta,nphi,nside,nvar,Origin,nstore,ialph,ivar,
+ & mask_theta,mask_phi,mask_side
+ double precision theta,phi,alph,omeg,varsave,esave,varall,vbld,
+ & thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
+ & xxtab,yytab,zztab,xxref,yyref,zzref
+ common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
+ & vbld(2*maxres),thetaref(maxres),phiref(maxres),
+ & costtab(maxres), sinttab(maxres), cost2tab(maxres),
+ & sint2tab(maxres),xxtab(maxres),yytab(maxres),
+ & zztab(maxres),xxref(maxres),yyref(maxres),zzref(maxres),
+ & ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar
+C Store the angles and variables corresponding to old conformations (for use
+C in MCM).
+ common /oldgeo/ varsave(maxvar,maxsave),esave(maxsave),
+ & Origin(maxsave),nstore
+C freeze some variables
+ logical mask_r
+ common /restr/ varall(maxvar),mask_r,mask_theta(maxres),
+ & mask_phi(maxres),mask_side(maxres)
--- /dev/null
+ common /vectors/ uy(3,maxres),uz(3,maxres),
+ & uygrad(3,3,2,maxres),uzgrad(3,3,2,maxres)
+
--- /dev/null
+********************************************************************************
+* Settings for the program of united-residue peptide simulation in real space *
+* *
+* ------- As of 6/23/01 ----------- *
+* *
+********************************************************************************
+C Max. number of processors.
+ integer maxprocs
+ parameter (maxprocs=2048)
+C Max. number of fine-grain processors
+ integer max_fg_procs
+c parameter (max_fg_procs=maxprocs)
+ parameter (max_fg_procs=512)
+C Max. number of coarse-grain processors
+ integer max_cg_procs
+ parameter (max_cg_procs=maxprocs)
+C Max. number of AA residues
+ integer maxres
+ parameter (maxres=800)
+C Appr. max. number of interaction sites
+ integer maxres2,maxres6,mmaxres2
+ parameter (maxres2=2*maxres,maxres6=6*maxres)
+ parameter (mmaxres2=(maxres2*(maxres2+1)/2))
+C Max. number of variables
+ integer maxvar
+ parameter (maxvar=6*maxres)
+C Max. number of groups of interactions that a given SC is involved in
+ integer maxint_gr
+ parameter (maxint_gr=2)
+C Max. number of derivatives of virtual-bond and side-chain vectors in theta
+C or phi.
+ integer maxdim
+ parameter (maxdim=(maxres-1)*(maxres-2)/2)
+C Max. number of SC contacts
+ integer maxcont
+ parameter (maxcont=12*maxres)
+C Max. number of contacts per residue
+ integer maxconts
+ parameter (maxconts=maxres/4)
+c parameter (maxconts=50)
+C Number of AA types (at present only natural AA's will be handled
+ integer ntyp,ntyp1
+ parameter (ntyp=20,ntyp1=ntyp+1)
+C Max. number of types of dihedral angles & multiplicity of torsional barriers
+C and the number of terms in double torsionals
+ integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
+ parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
+C Max. number of residue types and parameters in expressions for
+C virtual-bond angle bending potentials
+ integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
+ & maxsingle,maxdouble,mmaxtheterm
+ parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
+ & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
+ & mmaxtheterm=maxtheterm)
+c Max number of torsional terms in SCCOR
+ integer maxterm_sccor
+ parameter (maxterm_sccor=3)
+C Max. number of lobes in SC distribution
+ integer maxlob
+ parameter (maxlob=4)
+C Max. number of S-S bridges
+ integer maxss
+ parameter (maxss=20)
+C Max. number of dihedral angle constraints
+ integer maxdih_constr
+ parameter (maxdih_constr=maxres)
+C Max. number of patterns in the pattern database
+ integer maxseq
+ parameter (maxseq=10)
+C Max. number of residues in a peptide in the database
+ integer maxres_base
+ parameter (maxres_base=10)
+C Max. number of threading attempts
+ integer maxthread
+ parameter (maxthread=20)
+C Max. number of move types in MCM
+ integer maxmovetype
+ parameter (maxmovetype=4)
+C Max. number of stored confs. in MC/MCM simulation
+ integer maxsave
+ parameter (maxsave=20)
+C Max. number of energy intervals
+ integer max_ene
+ parameter (max_ene=10)
+C Max. number of conformations in Master's cache array
+ integer max_cache
+ parameter (max_cache=10)
+C Max. number of conformations in the pool
+ integer max_pool
+ parameter (max_pool=10)
+C Number of energy components
+ integer n_ene,n_ene2
+ parameter (n_ene=27,n_ene2=2*n_ene)
+C Number of threads in deformation
+ integer max_thread,max_thread2
+ parameter (max_thread=4,max_thread2=2*max_thread)
+C Number of structures to compare at t=0
+ integer max_threadss,max_threadss2
+ parameter (max_threadss=8,max_threadss2=2*max_threadss)
+C Maxmimum number of angles per residue
+ integer mxang
+ parameter (mxang=4)
+C Maximum number of groups of angles
+ integer mxgr
+ parameter (mxgr=2*maxres)
+C Maximum number of chains
+ integer mxch
+ parameter (mxch=1)
+C Maximum number of generated conformations
+ integer mxio
+ parameter (mxio=1000)
+C Maximum number of n7 generated conformations
+ integer mxio2
+ parameter (mxio2=100)
+C Maximum number of moves (n1-n8)
+ integer mxmv
+ parameter (mxmv=18)
+C Maximum number of seed
+ integer max_seed
+ parameter (max_seed=200)
+C Maximum number of timesteps for which stochastic MD matrices can be stored
+ integer maxflag_stoch
+ parameter (maxflag_stoch=0)
+C Maximum number of backbone fragments in restraining
+ integer maxfrag_back
+ parameter (maxfrag_back=4)
+C Maximum number of SC local term fitting function coefficiants
+ integer maxsccoef
+ parameter (maxsccoef=65)
+C Maximum number of terms in SC bond-stretching potential
+ integer maxbondterm
+ parameter (maxbondterm=3)
+C Maximum number of conformation stored in cache on each CPU before sending
+C to master; depends on nstex / ntwx ratio
+ integer max_cache_traj
+ parameter (max_cache_traj=10)
+C Nose-Hoover chain - chain length and order of Yoshida algorithm
+ integer maxmnh,maxyosh
+ parameter(maxmnh=10,maxyosh=5)
--- /dev/null
+#ifdef MPI
+ subroutine init_task
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ logical lprn /.false./
+c real*8 text1 /'group_i '/,text2/'group_f '/,
+c & text3/'initialb'/,text4/'initiale'/,
+c & text5/'openb'/,text6/'opene'/
+ integer cgtasks(0:max_cg_procs)
+ character*3 cfgprocs
+ integer cg_size,fg_size,fg_size1
+c start parallel processing
+c print *,'Initializing MPI'
+ call mpi_init(ierr)
+ if (ierr.ne.0) then
+ print *, ' cannot initialize MPI'
+ stop
+ endif
+c determine # of nodes and current node
+ call MPI_Comm_rank( MPI_COMM_WORLD, me, ierr )
+ if (ierr.ne.0) then
+ print *, ' cannot determine rank of all processes'
+ call MPI_Finalize( MPI_COMM_WORLD, IERR )
+ stop
+ endif
+ call MPI_Comm_size( MPI_Comm_world, nodes, ierr )
+ if (ierr.ne.0) then
+ print *, ' cannot determine number of processes'
+ stop
+ endif
+ Nprocs=nodes
+ MyRank=me
+C Determine the number of "fine-grain" tasks
+ call getenv_loc("FGPROCS",cfgprocs)
+ read (cfgprocs,'(i3)') nfgtasks
+ if (nfgtasks.eq.0) nfgtasks=1
+ call getenv_loc("MAXGSPROCS",cfgprocs)
+ read (cfgprocs,'(i3)') max_gs_size
+ if (max_gs_size.eq.0) max_gs_size=2
+ if (lprn)
+ & print *,"Processor",me," nfgtasks",nfgtasks,
+ & " max_gs_size",max_gs_size
+ if (nfgtasks.eq.1) then
+ CG_COMM = MPI_COMM_WORLD
+ fg_size=1
+ fg_rank=0
+ nfgtasks1=1
+ fg_rank1=0
+ else
+ nodes=nprocs/nfgtasks
+ if (nfgtasks*nodes.ne.nprocs) then
+ write (*,'(a)') 'ERROR: Number of processors assigned',
+ & ' to coarse-grained tasks must be divisor',
+ & ' of the total number of processors.'
+ call MPI_Finalize( MPI_COMM_WORLD, IERR )
+ stop
+ endif
+C Put the ranks of coarse-grain processes in one table and create
+C the respective communicator. The processes with ranks "in between"
+C the ranks of CG processes will perform fine graining for the CG
+C process with the next lower rank.
+ do i=0,nprocs-1,nfgtasks
+ cgtasks(i/nfgtasks)=i
+ enddo
+ if (lprn) then
+ print*,"Processor",me," cgtasks",(cgtasks(i),i=0,nodes-1)
+c print "(a,i5,a)","Processor",myrank," Before MPI_Comm_group"
+ endif
+c call memmon_print_usage()
+ call MPI_Comm_group(MPI_COMM_WORLD,world_group,IERR)
+ call MPI_Group_incl(world_group,nodes,cgtasks,cg_group,IERR)
+ call MPI_Comm_create(MPI_COMM_WORLD,cg_group,CG_COMM,IERR)
+ call MPI_Group_rank(cg_group,me,ierr)
+ call MPI_Group_free(world_group,ierr)
+ call MPI_Group_free(cg_group,ierr)
+c print "(a,i5,a)","Processor",myrank," After MPI_Comm_group"
+c call memmon_print_usage()
+ if (me.ne.MPI_UNDEFINED) call MPI_Comm_Rank(CG_COMM,me,ierr)
+ if (lprn) print *," Processor",myrank," CG rank",me
+C Create communicators containig processes doing "fine grain" tasks.
+C The processes within each FG_COMM should have fast communication.
+ kolor=MyRank/nfgtasks
+ key=mod(MyRank,nfgtasks)
+ call MPI_Comm_split(MPI_COMM_WORLD,kolor,key,FG_COMM,ierr)
+ call MPI_Comm_size(FG_COMM,fg_size,ierr)
+ if (fg_size.ne.nfgtasks) then
+ write (*,*) "OOOOps... the number of fg tasks is",fg_size,
+ & " but",nfgtasks," was requested. MyRank=",MyRank
+ endif
+ call MPI_Comm_rank(FG_COMM,fg_rank,ierr)
+ if (fg_size.gt.max_gs_size) then
+ kolor1=fg_rank/max_gs_size
+ key1=mod(fg_rank,max_gs_size)
+ call MPI_Comm_split(FG_COMM,kolor1,key1,FG_COMM1,ierr)
+ call MPI_Comm_size(FG_COMM1,nfgtasks1,ierr)
+ call MPI_Comm_rank(FG_COMM1,fg_rank1,ierr)
+ else
+ FG_COMM1=FG_COMM
+ nfgtasks1=nfgtasks
+ fg_rank1=fg_rank
+ endif
+ endif
+ if (fg_rank.eq.0) then
+ write (*,*) "Processor",MyRank," out of",nprocs,
+ & " rank in CG_COMM",me," size of CG_COMM",nodes,
+ & " size of FG_COMM",fg_size,
+ & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1
+ else
+ write (*,*) "Processor",MyRank," out of",nprocs,
+ & " rank in FG_COMM",fg_rank," size of FG_COMM",fg_size,
+ & " rank in FG_COMM1",fg_rank1," size of FG_COMM1",nfgtasks1
+ endif
+C Initialize other variables.
+c print '(a)','Before initialize'
+c call memmon_print_usage()
+ call initialize
+c print '(a,i5,a)','Processor',myrank,' After initialize'
+c call memmon_print_usage()
+C Open task-dependent files.
+c print '(a,i5,a)','Processor',myrank,' Before openunits'
+c call memmon_print_usage()
+ call openunits
+c print '(a,i5,a)','Processor',myrank,' After openunits'
+c call memmon_print_usage()
+ if (me.eq.king .or. fg_rank.eq.0 .and. .not. out1file)
+ & write (iout,'(80(1h*)/a/80(1h*))')
+ & 'United-residue force field calculation - parallel job.'
+c print *,"Processor",myrank," exited OPENUNITS"
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine finish_task
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+c include 'COMMON.REMD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TIME1'
+ include 'COMMON.MD_'
+ integer ilen
+ external ilen
+c
+ call MPI_Barrier(CG_COMM,ierr)
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(-1,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ time1=MPI_WTIME()
+ if (me.eq.king .or. .not. out1file) then
+ write (iout,'(a,i4,a)') 'CG processor',me,' is finishing work.'
+ write (iout,*) 'Total wall clock time',time1-walltime,' sec'
+ if (nfgtasks.gt.1) then
+ write (iout,'(80(1h=)/a/(80(1h=)))')
+ & "Details of FG communication time"
+ write (iout,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))')
+ & "BROADCAST:",time_bcast,"REDUCE:",time_reduce,
+ & "GATHER:",time_gather,
+ & "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,
+ & "BARRIER ene",time_barrier_e,
+ & "BARRIER grad",time_barrier_g,"TOTAL:",
+ & time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
+ & +time_barrier_e+time_barrier_g
+ write (*,*) 'Total wall clock time',time1-walltime,' sec'
+ write (*,*) "Processor",me," BROADCAST time",time_bcast,
+ & " REDUCE time",
+ & time_reduce," GATHER time",time_gather," SCATTER time",
+ & time_scatter," SENDRECV",time_sendrecv,
+ & " BARRIER ene",time_barrier_e," BARRIER grad",time_barrier_g
+ endif
+ endif
+ write (*,'(a,i4,a)') 'CG processor',me,' is finishing work.'
+ if (ilen(tmpdir).gt.0) then
+ write (*,*) "Processor",me,
+ & ": moving output files to the parent directory..."
+ close(inp)
+ close(istat,status='keep')
+ if (ntwe.gt.0) call move_from_tmp(statname)
+ close(irest2,status='keep')
+cremd if (modecalc.eq.12.or.
+cremd & (modecalc.eq.14 .and. .not.restart1file)) then
+cremd call move_from_tmp(rest2name)
+cremd else if (modecalc.eq.14.and. me.eq.king) then
+cremd call move_from_tmp(mremd_rst_name)
+cremd endif
+cmd if (mdpdb) then
+cmd close(ipdb,status='keep')
+cmd call move_from_tmp(pdbname)
+cmd else if (me.eq.king .or. .not.traj1file) then
+cmd close(icart,status='keep')
+cmd call move_from_tmp(cartname)
+cmd endif
+ if (me.eq.king .or. .not. out1file) then
+ close (iout,status='keep')
+ call move_from_tmp(outname)
+ endif
+ endif
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine pattern_receive
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.THREAD'
+ include 'COMMON.IOUNITS'
+ integer tag,status(MPI_STATUS_SIZE)
+ integer source,ThreadType
+ logical flag
+ ThreadType=45
+ source=mpi_any_source
+ call mpi_iprobe(source,ThreadType,
+ & CG_COMM,flag,status,ierr)
+ do while (flag)
+ write (iout,*) 'Processor ',Me,' is receiving threading',
+ & ' pattern from processor',status(mpi_source)
+ write (*,*) 'Processor ',Me,' is receiving threading',
+ & ' pattern from processor',status(mpi_source)
+ nexcl=nexcl+1
+ call mpi_irecv(iexam(1,nexcl),2,mpi_integer,status(mpi_source),
+ & ThreadType, CG_COMM,ireq,ierr)
+ write (iout,*) 'Received pattern:',nexcl,iexam(1,nexcl),
+ & iexam(2,nexcl)
+ source=mpi_any_source
+ call mpi_iprobe(source,ThreadType,
+ & CG_COMM,flag,status,ierr)
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine pattern_send
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.INFO'
+ include 'COMMON.THREAD'
+ include 'COMMON.IOUNITS'
+ integer source,ThreadType,ireq
+ ThreadType=45
+ do iproc=0,nprocs-1
+ if (iproc.ne.me .and. .not.Koniec(iproc) ) then
+ call mpi_isend(iexam(1,nexcl),2,mpi_integer,iproc,
+ & ThreadType, CG_COMM, ireq, ierr)
+ write (iout,*) 'CG processor ',me,' has sent pattern ',
+ & 'to processor',iproc
+ write (*,*) 'CG processor ',me,' has sent pattern ',
+ & 'to processor',iproc
+ write (iout,*) 'Pattern:',nexcl,iexam(1,nexcl),iexam(2,nexcl)
+ endif
+ enddo
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine send_stop_sig(Kwita)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.INFO'
+ include 'COMMON.IOUNITS'
+ integer StopType,StopId,iproc,Kwita,NBytes
+ StopType=66
+c Kwita=-1
+C print *,'CG processor',me,' StopType=',StopType
+ Koniec(me)=.true.
+ if (me.eq.king) then
+C Master sends the STOP signal to everybody.
+ write (iout,'(a,a)')
+ & 'Master is sending STOP signal to other processors.'
+ do iproc=1,nprocs-1
+ print *,'Koniec(',iproc,')=',Koniec(iproc)
+ if (.not. Koniec(iproc)) then
+ call mpi_send(Kwita,1,mpi_integer,iproc,StopType,
+ & mpi_comm_world,ierr)
+ write (iout,*) 'Iproc=',iproc,' StopID=',StopID
+ write (*,*) 'Iproc=',iproc,' StopID=',StopID
+ endif
+ enddo
+ else
+C Else send the STOP signal to Master.
+ call mpi_send(Kwita,1,mpi_integer,MasterID,StopType,
+ & mpi_comm_world,ierr)
+ write (iout,*) 'CG processor=',me,' StopID=',StopID
+ write (*,*) 'CG processor=',me,' StopID=',StopID
+ endif
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine recv_stop_sig(Kwita)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.INFO'
+ include 'COMMON.IOUNITS'
+ integer source,StopType,StopId,iproc,Kwita
+ logical flag
+ StopType=66
+ Kwita=0
+ source=mpi_any_source
+c print *,'CG processor:',me,' StopType=',StopType
+ call mpi_iprobe(source,StopType,
+ & mpi_comm_world,flag,status,ierr)
+ do while (flag)
+ Koniec(status(mpi_source))=.true.
+ write (iout,*) 'CG processor ',me,' is receiving STOP signal',
+ & ' from processor',status(mpi_source)
+ write (*,*) 'CG processor ',me,' is receiving STOP signal',
+ & ' from processor',status(mpi_source)
+ call mpi_irecv(Kwita,1,mpi_integer,status(mpi_source),StopType,
+ & mpi_comm_world,ireq,ierr)
+ call mpi_iprobe(source,StopType,
+ & mpi_comm_world,flag,status,ierr)
+ enddo
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine send_MCM_info(ione)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.MCM'
+ include 'COMMON.IOUNITS'
+ integer tag,status(MPI_STATUS_SIZE)
+ integer MCM_info_Type,MCM_info_ID,iproc,one,NBytes
+ common /aaaa/ isend,irecv
+ integer nsend
+ save nsend
+ nsend=nsend+1
+ MCM_info_Type=77
+cd write (iout,'(a,i4,a)') 'CG Processor',me,
+cd & ' is sending MCM info to Master.'
+ write (*,'(a,i4,a,i8)') 'CG processor',me,
+ & ' is sending MCM info to Master, MCM_info_ID=',MCM_info_ID
+ call mpi_isend(ione,1,mpi_integer,MasterID,
+ & MCM_info_Type,mpi_comm_world, MCM_info_ID, ierr)
+cd write (iout,*) 'CG processor',me,' has sent info to the master;',
+cd & ' MCM_info_ID=',MCM_info_ID
+ write (*,*) 'CG processor',me,' has sent info to the master;',
+ & ' MCM_info_ID=',MCM_info_ID,' ierr ',ierr
+ isend=0
+ irecv=0
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine receive_MCM_info
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.MCM'
+ include 'COMMON.IOUNITS'
+ integer tag,status(MPI_STATUS_SIZE)
+ integer source,MCM_info_Type,MCM_info_ID,iproc,ione
+ logical flag
+ MCM_info_Type=77
+ source=mpi_any_source
+c print *,'source=',source,' dontcare=',dontcare
+ call mpi_iprobe(source,MCM_info_Type,
+ & mpi_comm_world,flag,status,ierr)
+ do while (flag)
+ source=status(mpi_source)
+ itask=source/fgProcs+1
+cd write (iout,*) 'Master is receiving MCM info from processor ',
+cd & source,' itask',itask
+ write (*,*) 'Master is receiving MCM info from processor ',
+ & source,' itask',itask
+ call mpi_irecv(ione,1,mpi_integer,source,MCM_info_type,
+ & mpi_comm_world,MCM_info_ID,ierr)
+cd write (iout,*) 'Received from processor',source,' IONE=',ione
+ write (*,*) 'Received from processor',source,' IONE=',ione
+ nacc_tot=nacc_tot+1
+ if (ione.eq.2) nsave_part(itask)=nsave_part(itask)+1
+cd print *,'nsave_part(',itask,')=',nsave_part(itask)
+cd write (iout,*) 'Nacc_tot=',Nacc_tot
+cd write (*,*) 'Nacc_tot=',Nacc_tot
+ source=mpi_any_source
+ call mpi_iprobe(source,MCM_info_Type,
+ & mpi_comm_world,flag,status,ierr)
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine send_thread_results
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ include 'COMMON.THREAD'
+ include 'COMMON.IOUNITS'
+ integer tag,status(MPI_STATUS_SIZE)
+ integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType,
+ & EnerID,msglen,nbytes
+ double precision buffer(20*maxthread+2)
+ ThreadType=444
+ EnerType=555
+ ipatt(1,nthread+1)=nthread
+ ipatt(2,nthread+1)=nexcl
+ do i=1,nthread
+ do j=1,n_ene
+ ener(j,i+nthread)=ener0(j,i)
+ enddo
+ enddo
+ ener(1,2*nthread+1)=max_time_for_thread
+ ener(2,2*nthread+1)=ave_time_for_thread
+C Send the IPATT array
+ write (iout,*) 'CG processor',me,
+ & ' is sending IPATT array to master: NTHREAD=',nthread
+ write (*,*) 'CG processor',me,
+ & ' is sending IPATT array to master: NTHREAD=',nthread
+ msglen=2*nthread+2
+ call mpi_send(ipatt(1,1),msglen,MPI_INTEGER,MasterID,
+ & ThreadType,mpi_comm_world,ierror)
+ write (iout,*) 'CG processor',me,
+ & ' has sent IPATT array to master MSGLEN',msglen
+ write (*,*) 'CG processor',me,
+ & ' has sent IPATT array to master MSGLEN',msglen
+C Send the energies.
+ msglen=n_ene2*nthread+2
+ write (iout,*) 'CG processor',me,' is sending energies to master.'
+ write (*,*) 'CG processor',me,' is sending energies to master.'
+ call mpi_send(ener(1,1),msglen,MPI_DOUBLE_PRECISION,MasterID,
+ & EnerType,mpi_comm_world,ierror)
+ write (iout,*) 'CG processor',me,' has sent energies to master.'
+ write (*,*) 'CG processor',me,' has sent energies to master.'
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine receive_thread_results(iproc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.INFO'
+ include 'COMMON.THREAD'
+ include 'COMMON.IOUNITS'
+ integer ibuffer(2*maxthread+2),ThreadType,ThreadID,EnerType,
+ & EnerID,ReadyType,ReadyID,Ready,msglen,nbytes,nthread_temp
+ double precision buffer(20*maxthread+2),max_time_for_thread_t,
+ & ave_time_for_thread_t
+ logical flag
+ ThreadType=444
+ EnerType=555
+C Receive the IPATT array
+ call mpi_probe(iproc,ThreadType,
+ & mpi_comm_world,status,ierr)
+ call MPI_GET_COUNT(STATUS, MPI_INTEGER, MSGLEN, IERROR)
+ write (iout,*) 'Master is receiving IPATT array from processor:',
+ & iproc,' MSGLEN',msglen
+ write (*,*) 'Master is receiving IPATT array from processor:',
+ & iproc,' MSGLEN',msglen
+ call mpi_recv(ipatt(1,nthread+1),msglen,mpi_integer,iproc,
+ & ThreadType,
+ & mpi_comm_world,status,ierror)
+ write (iout,*) 'Master has received IPATT array from processor:',
+ & iproc,' MSGLEN=',msglen
+ write (*,*) 'Master has received IPATT array from processor:',
+ & iproc,' MSGLEN=',msglen
+ nthread_temp=ipatt(1,nthread+msglen/2)
+ nexcl_temp=ipatt(2,nthread+msglen/2)
+C Receive the energies.
+ call mpi_probe(iproc,EnerType,
+ & mpi_comm_world,status,ierr)
+ call MPI_GET_COUNT(STATUS, MPI_DOUBLE_PRECISION, MSGLEN, IERROR)
+ write (iout,*) 'Master is receiving energies from processor:',
+ & iproc,' MSGLEN=',MSGLEN
+ write (*,*) 'Master is receiving energies from processor:',
+ & iproc,' MSGLEN=',MSGLEN
+ call mpi_recv(ener(1,nthread+1),msglen,
+ & MPI_DOUBLE_PRECISION,iproc,
+ & EnerType,MPI_COMM_WORLD,status,ierror)
+ write (iout,*) 'Msglen=',Msglen
+ write (*,*) 'Msglen=',Msglen
+ write (iout,*) 'Master has received energies from processor',iproc
+ write (*,*) 'Master has received energies from processor',iproc
+ write (iout,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp
+ write (*,*) 'NTHREAD_TEMP=',nthread_temp,' NEXCL=',nexcl_temp
+ do i=1,nthread_temp
+ do j=1,n_ene
+ ener0(j,nthread+i)=ener(j,nthread+nthread_temp+i)
+ enddo
+ enddo
+ max_time_for_thread_t=ener(1,nthread+2*nthread_temp+1)
+ ave_time_for_thread_t=ener(2,nthread+2*nthread_temp+1)
+ write (iout,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t
+ write (iout,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t
+ write (*,*) 'MAX_TIME_FOR_THREAD:',max_time_for_thread_t
+ write (*,*) 'AVE_TIME_FOR_THREAD:',ave_time_for_thread_t
+ if (max_time_for_thread_t.gt.max_time_for_thread)
+ & max_time_for_thread=max_time_for_thread_t
+ ave_time_for_thread=(nthread*ave_time_for_thread+
+ & nthread_temp*ave_time_for_thread_t)/(nthread+nthread_temp)
+ nthread=nthread+nthread_temp
+ return
+ end
+#else
+ subroutine init_task
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SETUP'
+ me=0
+ myrank=0
+ fg_rank=0
+ fg_size=1
+ nodes=1
+ nprocs=1
+ call initialize
+ call openunits
+ write (iout,'(80(1h*)/a/80(1h*))')
+ & 'United-residue force field calculation - serial job.'
+ return
+ end
+#endif
--- /dev/null
+Makefile-DFA-NEWPARM.piasek
\ No newline at end of file
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#-DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
+
+FC= ifort
+
+OPT = -O3 -ip -w
+#OPT = -O0
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../bin/unres_Tc_procor_new_em64_nh_hremd_021811_dfa_csa.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#-DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+#INSTALL_DIR = /usr/local/mpich-1.2.0
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/
+#INSTALL_DIR = /opt/mpi/mvapich
+INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
+#
+#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
+FC= ifort
+#FCL = ${INSTALL_DIR}/bin/mpif77
+#CC = cc
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+BIN = ../../../bin/unres/CSA/unres_dfa_csa-Yi.exe
+#BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+#all: unresCSA
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o TMscore_subroutine.o minim_mult.o
+
+#unresCSA: ${object}
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo
+ ${FC} ${FFLAGS} cinfo.f
+# ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
+ -DPGI -DSPLITELE -DISNAN -DAMD64 \
+ -DPROCOR \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+## -DMOMENT
+#-DCO_BIAS
+#-DCRYST_TOR
+#-DDEBUG
+
+#INSTALL_DIR = /usr/local/mpich-1.2.0
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/
+INSTALL_DIR = /opt/mpi/mvapich
+#
+#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
+FC= ifort
+FCL = ${INSTALL_DIR}/bin/mpif77
+CC = cc
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+BIN = ../bin/unres_Tc_procor_new_em64_dfa_csa-4P.exe
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread -g -d2 -CA -CB
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+all: unresCSA
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o
+
+unresCSA: ${object}
+ cc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} ${FFLAGS} cinfo.f
+ ${FCL} -static-libcxa ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS} ${CPPFLAGS} dfa.F
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#-DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
+INSTALL_DIR = /users/local/mpich2-1.3.1/
+
+
+FC= gfortran
+
+OPT = -O
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -O -I$(INSTALL_DIR)/include
+FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
+
+
+BIN = ../bin/unres_dfa_csa_4P_gfortran.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich -lmpl -lpthread
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#-DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
+#INSTALL_DIR =/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh/
+
+FC= ifort
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../bin/unres_Tc_procor_050711_dfa_csa_4P_800.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#-DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+#INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
+INSTALL_DIR = /users/local/mpi64/mpich-1.2.7p1/
+
+FC= ifort
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o TMscore_subroutine.o minim_mult.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+
+FC= ifort
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT}
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../../../bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe
+LIBS =
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o TMscore_subroutine.o minim_mult.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 -DPROCOR \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+
+FC= ifort
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../../../bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o TMscore_subroutine.o minim_mult.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
+ -DSPLITELE -DAMD64 -DLANG0 -DMOMENT \
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR
+# -DPROCOR
+# -DTSCSC
+#-DTIMING \
+# -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+# -DMOMENT
+#-DPARVEC
+#-DPARINT -DPARINTDER
+
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+
+FC= ifort
+
+OPT = -O3 -ip -w
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+FFLAGS1 = -c -w -g -O0 -d2 -CA -CB -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+FFLAGS3 = -c -w -O3 -mp
+FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+
+
+BIN = ../../../bin/unres/CSA/unres_csa-CASP3_ifort_mpich-1.2.7p1.exe
+LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
+ matmult.o readrtns_csa.o parmread.o \
+ pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+ cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+ gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout_min.o readpdb.o \
+ intcartderiv.o \
+ MP.o printmat.o convert.o int_to_cart.o \
+ dfa.o \
+ together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
+ indexx.o prng_32.o contact.o gen_rand_conf.o \
+ sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
+ distfit.o banach.o TMscore_subroutine.o minim_mult.o
+
+unres: ${object}
+# cc -o compinfo compinfo.c
+# ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+
+clean:
+ /bin/rm *.o *.il
+
+chainbuild.o: chainbuild.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+ ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+ ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+
+cored.o : cored.f
+ ${FC} ${FFLAGS3} ${CPPFLAGS} cored.f
+
+rmdd.o : rmdd.f
+ ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+ ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+dfa.o : dfa.F
+ ${FC} -mp ${FFLAGS3} ${CPPFLAGS} dfa.F
+
+
+
--- /dev/null
+2010/12/20
+
+0. added lines in the molread subroutine in readrtns_min.F file
+ to read dfa_weight functions, WDFA, "wdfa" variable is added in COMMON.FFIELD
+
+0-1. added lines in readrtns_min.F to print out dfa weights!
+0-2. add subroutines to setup DFA variables & "READ fragment info"
+ -> init_dfa_vars
+ -> read_dfa_info
+
+1. added "gdfa_dist, gdfa_tor, gdfa_nei, gdfa_beta" to COMMON.DERIV
+
+2. changed n_ene in DIMENSIONS from 23 to 27, since DFA has four terms......
--- /dev/null
+*************************************************************************
+*************************************************************************
+* This is a subroutine to compare two structures and find the
+* superposition that has the maximum TM-score.
+* Reference: Yang Zhang, Jeffrey Skolnick, Proteins 2004 57:702-10.
+*
+* Explanations:
+* L1--Length of the first structure
+* (x1(i),y1(i),z1(i))--coordinates of i'th residue at the first structure
+* n1(i)--Residue sequence number of i'th residue at the first structure
+* L2--Length of the second structure
+* (x2(i),y2(i),z2(i))--coordinates of i'th residue at the second structure
+* n2(i)--Residue sequence number of i'th residue at the second structure
+* TM--TM-score of the comparison
+* Rcomm--RMSD of two structures in the common aligned residues
+* Lcomm--Length of the common aligned regions
+*
+* Note:
+* 1, Always put native as the second structure, by which TM-score
+* is normalized.
+* 2, The returned (x1(i),y1(i),z1(i)) are the rotated structure after
+* TM-score superposition.
+*************************************************************************
+*************************************************************************
+ subroutine TMscore(L1,x1,y1,z1,n1,L2,x2,y2,z2,n2,TM,Rcomm,Lcomm)
+ include 'DIMENSIONS'
+ PARAMETER(nmax=maxres)
+ common/stru/xt(nmax),yt(nmax),zt(nmax),xb(nmax),yb(nmax),zb(nmax)
+ common/nres/nresA(nmax),nresB(nmax),nseqA,nseqB
+ common/para/d,d0
+ common/align/n_ali,iA(nmax),iB(nmax)
+ common/nscore/i_ali(nmax),n_cut ![1,n_ali],align residues for the score
+ dimension k_ali(nmax),k_ali0(nmax)
+ dimension L_ini(100),iq(nmax)
+ common/scores/score
+ double precision score,score_max
+ dimension xa(nmax),ya(nmax),za(nmax)
+
+ dimension x1(nmax),y1(nmax),z1(nmax),n1(nmax)
+ dimension x2(nmax),y2(nmax),z2(nmax),n2(nmax)
+
+ccc RMSD:
+ double precision r_1(3,nmax),r_2(3,nmax),r_3(3,nmax),w(nmax)
+ double precision u(3,3),t(3),rms,drms !armsd is real
+ data w /nmax*1.0/
+ccc
+
+********* convert input data ****************
+ nseqA=L1
+ do i=1,nseqA
+ xa(i)=x1(i)
+ ya(i)=y1(i)
+ za(i)=z1(i)
+ nresA(i)=n1(i)
+ enddo
+ nseqB=L2
+ do i=1,L2
+ xb(i)=x2(i)
+ yb(i)=y2(i)
+ zb(i)=z2(i)
+ nresB(i)=n2(i)
+ enddo
+
+******************************************************************
+* pickup the aligned residues:
+******************************************************************
+ k=0
+ do i=1,nseqA
+ do j=1,nseqB
+ if(nresA(i).eq.nresB(j))then
+ k=k+1
+ iA(k)=i
+ iB(k)=j
+ goto 205
+ endif
+ enddo
+ 205 continue
+ enddo
+ n_ali=k !number of aligned residues
+ Lcomm=n_ali
+ if(n_ali.lt.1)then
+c write(*,*)'There is no common residues in the input structures'
+ TM=0
+ Rcomm=0
+ return
+ endif
+
+************/////
+* parameters:
+*****************
+*** d0------------->
+ d0=1.24*(nseqB-15)**(1.0/3.0)-1.8
+ if(d0.lt.0.5)d0=0.5
+*** d0_search ----->
+ d0_search=d0
+ if(d0_search.gt.8)d0_search=8
+ if(d0_search.lt.4.5)d0_search=4.5
+*** iterative parameters ----->
+ n_it=20 !maximum number of iterations
+ d_output=5 !for output alignment
+ n_init_max=6 !maximum number of L_init
+ n_init=0
+ L_ini_min=4
+ if(n_ali.lt.4)L_ini_min=n_ali
+ do i=1,n_init_max-1
+ n_init=n_init+1
+ L_ini(n_init)=n_ali/2**(n_init-1)
+ if(L_ini(n_init).le.L_ini_min)then
+ L_ini(n_init)=L_ini_min
+ goto 402
+ endif
+ enddo
+ n_init=n_init+1
+ L_ini(n_init)=L_ini_min
+ 402 continue
+
+******************************************************************
+* find the maximum score starting from local structures superposition
+******************************************************************
+ score_max=-1 !TM-score
+ do 333 i_init=1,n_init
+ L_init=L_ini(i_init)
+ iL_max=n_ali-L_init+1
+ do 300 iL=1,iL_max !on aligned residues, [1,nseqA]
+ LL=0
+ ka=0
+ do i=1,L_init
+ k=iL+i-1 ![1,n_ali] common aligned
+ r_1(1,i)=xa(iA(k))
+ r_1(2,i)=ya(iA(k))
+ r_1(3,i)=za(iA(k))
+ r_2(1,i)=xb(iB(k))
+ r_2(2,i)=yb(iB(k))
+ r_2(3,i)=zb(iB(k))
+ LL=LL+1
+ ka=ka+1
+ k_ali(ka)=k
+ enddo
+ call u3b(w,r_1,r_2,LL,1,rms,u,t,ier) !u rotate r_1 to r_2
+ if(i_init.eq.1)then !global superposition
+ armsd=dsqrt(rms/LL)
+ Rcomm=armsd
+ endif
+ do j=1,nseqA
+ xt(j)=t(1)+u(1,1)*xa(j)+u(1,2)*ya(j)+u(1,3)*za(j)
+ yt(j)=t(2)+u(2,1)*xa(j)+u(2,2)*ya(j)+u(2,3)*za(j)
+ zt(j)=t(3)+u(3,1)*xa(j)+u(3,2)*ya(j)+u(3,3)*za(j)
+ enddo
+ d=d0_search-1
+ call score_fun !init, get scores, n_cut+i_ali(i) for iteration
+ if(score_max.lt.score)then
+ score_max=score
+ ka0=ka
+ do i=1,ka0
+ k_ali0(i)=k_ali(i)
+ enddo
+ endif
+*** iteration for extending ---------------------------------->
+ d=d0_search+1
+ do 301 it=1,n_it
+ LL=0
+ ka=0
+ do i=1,n_cut
+ m=i_ali(i) ![1,n_ali]
+ r_1(1,i)=xa(iA(m))
+ r_1(2,i)=ya(iA(m))
+ r_1(3,i)=za(iA(m))
+ r_2(1,i)=xb(iB(m))
+ r_2(2,i)=yb(iB(m))
+ r_2(3,i)=zb(iB(m))
+ ka=ka+1
+ k_ali(ka)=m
+ LL=LL+1
+ enddo
+ call u3b(w,r_1,r_2,LL,1,rms,u,t,ier) !u rotate r_1 to r_2
+ do j=1,nseqA
+ xt(j)=t(1)+u(1,1)*xa(j)+u(1,2)*ya(j)+u(1,3)*za(j)
+ yt(j)=t(2)+u(2,1)*xa(j)+u(2,2)*ya(j)+u(2,3)*za(j)
+ zt(j)=t(3)+u(3,1)*xa(j)+u(3,2)*ya(j)+u(3,3)*za(j)
+ enddo
+ call score_fun !get scores, n_cut+i_ali(i) for iteration
+ if(score_max.lt.score)then
+ score_max=score
+ ka0=ka
+ do i=1,ka
+ k_ali0(i)=k_ali(i)
+ enddo
+ endif
+ if(it.eq.n_it)goto 302
+ if(n_cut.eq.ka)then
+ neq=0
+ do i=1,n_cut
+ if(i_ali(i).eq.k_ali(i))neq=neq+1
+ enddo
+ if(n_cut.eq.neq)goto 302
+ endif
+ 301 continue !for iteration
+ 302 continue
+ 300 continue !for shift
+ 333 continue !for initial length, L_ali/M
+
+******** return the final rotation ****************
+ LL=0
+ do i=1,ka0
+ m=k_ali0(i) !record of the best alignment
+ r_1(1,i)=xa(iA(m))
+ r_1(2,i)=ya(iA(m))
+ r_1(3,i)=za(iA(m))
+ r_2(1,i)=xb(iB(m))
+ r_2(2,i)=yb(iB(m))
+ r_2(3,i)=zb(iB(m))
+ LL=LL+1
+ enddo
+ call u3b(w,r_1,r_2,LL,1,rms,u,t,ier) !u rotate r_1 to r_2
+ do j=1,nseqA
+ x1(j)=t(1)+u(1,1)*xa(j)+u(1,2)*ya(j)+u(1,3)*za(j)
+ y1(j)=t(2)+u(2,1)*xa(j)+u(2,2)*ya(j)+u(2,3)*za(j)
+ z1(j)=t(3)+u(3,1)*xa(j)+u(3,2)*ya(j)+u(3,3)*za(j)
+ enddo
+ TM=score_max
+
+c^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+ return
+ END
+
+ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+c 1, collect those residues with dis<d;
+c 2, calculate score_GDT, score_maxsub, score_TM
+ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine score_fun
+ include 'DIMENSIONS'
+ PARAMETER(nmax=maxres)
+
+ common/stru/xa(nmax),ya(nmax),za(nmax),xb(nmax),yb(nmax),zb(nmax)
+ common/nres/nresA(nmax),nresB(nmax),nseqA,nseqB
+ common/para/d,d0
+ common/align/n_ali,iA(nmax),iB(nmax)
+ common/nscore/i_ali(nmax),n_cut ![1,n_ali],align residues for the score
+ common/scores/score
+ double precision score,score_max
+
+ d_tmp=d
+ 21 n_cut=0 !number of residue-pairs dis<d, for iteration
+ score_sum=0 !TMscore
+ do k=1,n_ali
+ i=iA(k) ![1,nseqA] reoder number of structureA
+ j=iB(k) ![1,nseqB]
+ dis=sqrt((xa(i)-xb(j))**2+(ya(i)-yb(j))**2+(za(i)-zb(j))**2)
+ if(dis.lt.d_tmp)then
+ n_cut=n_cut+1
+ i_ali(n_cut)=k ![1,n_ali], mark the residue-pairs in dis<d
+ endif
+ score_sum=score_sum+1/(1+(dis/d0)**2)
+ enddo
+ if(n_cut.lt.3.and.n_ali.gt.3)then
+ d_tmp=d_tmp+.5
+ goto 21
+ endif
+ score=score_sum/float(nseqB) !TM-score
+
+ return
+ end
+
+cccccccccccccccc Calculate sum of (r_d-r_m)^2 cccccccccccccccccccccccccc
+c w - w(m) is weight for atom pair c m (given)
+c x - x(i,m) are coordinates of atom c m in set x (given)
+c y - y(i,m) are coordinates of atom c m in set y (given)
+c n - n is number of atom pairs (given)
+c mode - 0:calculate rms only (given)
+c 1:calculate rms,u,t (takes longer)
+c rms - sum of w*(ux+t-y)**2 over all atom pairs (result)
+c u - u(i,j) is rotation matrix for best superposition (result)
+c t - t(i) is translation vector for best superposition (result)
+c ier - 0: a unique optimal superposition has been determined(result)
+c -1: superposition is not unique but optimal
+c -2: no result obtained because of negative weights w
+c or all weights equal to zero.
+cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine u3b(w, x, y, n, mode, rms, u, t, ier)
+ double precision w(*), x(3,*), y(3,*)
+ integer n, mode
+
+ double precision rms, u(3,3), t(3)
+ integer ier
+
+ integer i, j, k, l, m1, m
+ integer ip(9), ip2312(4)
+ double precision r(3,3), xc(3), yc(3), wc
+ double precision a(3,3), b(3,3), e(3), rr(6), ss(6)
+ double precision e0, d, spur, det, cof, h, g
+ double precision cth, sth, sqrth, p, sigma
+
+ double precision sqrt3, tol, zero
+
+ data sqrt3 / 1.73205080756888d+00 /
+ data tol / 1.0d-2 /
+ data zero / 0.0d+00 /
+ data ip / 1, 2, 4, 2, 3, 5, 4, 5, 6 /
+ data ip2312 / 2, 3, 1, 2 /
+
+ wc = zero
+ rms = zero
+ e0 = zero
+
+ do i=1, 3
+ xc(i) = zero
+ yc(i) = zero
+ t(i) = zero
+ do j=1, 3
+ r(i,j) = zero
+ u(i,j) = zero
+ a(i,j) = zero
+ if( i .eq. j ) then
+ u(i,j) = 1.0
+ a(i,j) = 1.0
+ end if
+ end do
+ end do
+
+ ier = -1
+ if( n .lt. 1 ) return
+ ier = -2
+ do m=1, n
+ if( w(m) .lt. 0.0 ) return
+ wc = wc + w(m)
+ do i=1, 3
+ xc(i) = xc(i) + w(m)*x(i,m)
+ yc(i) = yc(i) + w(m)*y(i,m)
+ end do
+ end do
+ if( wc .le. zero ) return
+ do i=1, 3
+ xc(i) = xc(i) / wc
+ yc(i) = yc(i) / wc
+ end do
+
+ do m=1, n
+ do i=1, 3
+ e0=e0+w(m)*((x(i,m)-xc(i))**2+(y(i,m)-yc(i))**2)
+ d = w(m) * ( y(i,m) - yc(i) )
+ do j=1, 3
+ r(i,j) = r(i,j) + d*( x(j,m) - xc(j) )
+ end do
+ end do
+ end do
+
+ det = r(1,1) * ( (r(2,2)*r(3,3)) - (r(2,3)*r(3,2)) )
+ & - r(1,2) * ( (r(2,1)*r(3,3)) - (r(2,3)*r(3,1)) )
+ & + r(1,3) * ( (r(2,1)*r(3,2)) - (r(2,2)*r(3,1)) )
+
+ sigma = det
+
+ m = 0;
+ do j=1, 3
+ do i=1, j
+ m = m+1
+ rr(m) = r(1,i)*r(1,j) + r(2,i)*r(2,j) + r(3,i)*r(3,j)
+ end do
+ end do
+
+ spur = (rr(1)+rr(3)+rr(6)) / 3.0
+ cof = (((((rr(3)*rr(6) - rr(5)*rr(5)) + rr(1)*rr(6))
+ & - rr(4)*rr(4)) + rr(1)*rr(3)) - rr(2)*rr(2)) / 3.0
+ det = det*det
+
+ do i=1, 3
+ e(i) = spur
+ end do
+ if( spur .le. zero ) goto 40
+ d = spur*spur
+ h = d - cof
+ g = (spur*cof - det)/2.0 - spur*h
+ if( h .le. zero ) then
+ if( mode .eq. 0 ) then
+ goto 50
+ else
+ goto 30
+ end if
+ end if
+ sqrth = dsqrt(h)
+ d = h*h*h - g*g
+ if( d .lt. zero ) d = zero
+ d = datan2( dsqrt(d), -g ) / 3.0
+ cth = sqrth * dcos(d)
+ sth = sqrth*sqrt3*dsin(d)
+ e(1) = (spur + cth) + cth
+ e(2) = (spur - cth) + sth
+ e(3) = (spur - cth) - sth
+
+ if( mode .eq. 0 ) then
+ goto 50
+ end if
+
+ do l=1, 3, 2
+ d = e(l)
+ ss(1) = (d-rr(3)) * (d-rr(6)) - rr(5)*rr(5)
+ ss(2) = (d-rr(6)) * rr(2) + rr(4)*rr(5)
+ ss(3) = (d-rr(1)) * (d-rr(6)) - rr(4)*rr(4)
+ ss(4) = (d-rr(3)) * rr(4) + rr(2)*rr(5)
+ ss(5) = (d-rr(1)) * rr(5) + rr(2)*rr(4)
+ ss(6) = (d-rr(1)) * (d-rr(3)) - rr(2)*rr(2)
+
+ if( dabs(ss(1)) .ge. dabs(ss(3)) ) then
+ j=1
+ if( dabs(ss(1)) .lt. dabs(ss(6)) ) j = 3
+ else if( dabs(ss(3)) .ge. dabs(ss(6)) ) then
+ j = 2
+ else
+ j = 3
+ end if
+
+ d = zero
+ j = 3 * (j - 1)
+
+ do i=1, 3
+ k = ip(i+j)
+ a(i,l) = ss(k)
+ d = d + ss(k)*ss(k)
+ end do
+ if( d .gt. zero ) d = 1.0 / dsqrt(d)
+ do i=1, 3
+ a(i,l) = a(i,l) * d
+ end do
+ end do
+
+ d = a(1,1)*a(1,3) + a(2,1)*a(2,3) + a(3,1)*a(3,3)
+ if ((e(1) - e(2)) .gt. (e(2) - e(3))) then
+ m1 = 3
+ m = 1
+ else
+ m1 = 1
+ m = 3
+ endif
+
+ p = zero
+ do i=1, 3
+ a(i,m1) = a(i,m1) - d*a(i,m)
+ p = p + a(i,m1)**2
+ end do
+ if( p .le. tol ) then
+ p = 1.0
+ do i=1, 3
+ if (p .lt. dabs(a(i,m))) cycle
+ p = dabs( a(i,m) )
+ j = i
+ end do
+ k = ip2312(j)
+ l = ip2312(j+1)
+ p = dsqrt( a(k,m)**2 + a(l,m)**2 )
+ if( p .le. tol ) goto 40
+ a(j,m1) = zero
+ a(k,m1) = -a(l,m)/p
+ a(l,m1) = a(k,m)/p
+ else
+ p = 1.0 / dsqrt(p)
+ do i=1, 3
+ a(i,m1) = a(i,m1)*p
+ end do
+ end if
+
+ a(1,2) = a(2,3)*a(3,1) - a(2,1)*a(3,3)
+ a(2,2) = a(3,3)*a(1,1) - a(3,1)*a(1,3)
+ a(3,2) = a(1,3)*a(2,1) - a(1,1)*a(2,3)
+
+ 30 do l=1, 2
+ d = zero
+ do i=1, 3
+ b(i,l) = r(i,1)*a(1,l) + r(i,2)*a(2,l) + r(i,3)*a(3,l)
+ d = d + b(i,l)**2
+ end do
+ if( d .gt. zero ) d = 1.0 / dsqrt(d)
+ do i=1, 3
+ b(i,l) = b(i,l)*d
+ end do
+ end do
+ d = b(1,1)*b(1,2) + b(2,1)*b(2,2) + b(3,1)*b(3,2)
+ p = zero
+
+ do i=1, 3
+ b(i,2) = b(i,2) - d*b(i,1)
+ p = p + b(i,2)**2
+ end do
+ if( p .le. tol ) then
+ p = 1.0
+ do i=1, 3
+ if( p .lt. dabs(b(i,1)) ) cycle
+ p = dabs( b(i,1) )
+ j = i
+ end do
+ k = ip2312(j)
+ l = ip2312(j+1)
+ p = dsqrt( b(k,1)**2 + b(l,1)**2 )
+ if( p .le. tol ) goto 40
+ b(j,2) = zero
+ b(k,2) = -b(l,1)/p
+ b(l,2) = b(k,1)/p
+ else
+ p = 1.0 / dsqrt(p)
+ do i=1, 3
+ b(i,2) = b(i,2)*p
+ end do
+ end if
+
+ b(1,3) = b(2,1)*b(3,2) - b(2,2)*b(3,1)
+ b(2,3) = b(3,1)*b(1,2) - b(3,2)*b(1,1)
+ b(3,3) = b(1,1)*b(2,2) - b(1,2)*b(2,1)
+
+ do i=1, 3
+ do j=1, 3
+ u(i,j) = b(i,1)*a(j,1) + b(i,2)*a(j,2) + b(i,3)*a(j,3)
+ end do
+ end do
+
+ 40 do i=1, 3
+ t(i) = ((yc(i) - u(i,1)*xc(1)) - u(i,2)*xc(2)) - u(i,3)*xc(3)
+ end do
+ 50 do i=1, 3
+ if( e(i) .lt. zero ) e(i) = zero
+ e(i) = dsqrt( e(i) )
+ end do
+
+ ier = 0
+ if( e(2) .le. (e(1) * 1.0d-05) ) ier = -1
+
+ d = e(3)
+ if( sigma .lt. 0.0 ) then
+ d = - d
+ if( (e(2) - e(3)) .le. (e(1) * 1.0d-05) ) ier = -1
+ end if
+ d = (d + e(2)) + e(1)
+
+ rms = (e0 - d) - d
+ if( rms .lt. 0.0 ) rms = 0.0
+
+ return
+ end
--- /dev/null
+ FUNCTION ARCOS(X)
+ implicit real*8 (a-h,o-z)
+ include 'COMMON.GEO'
+ IF (DABS(X).LT.1.0D0) GOTO 1
+ ARCOS=0.5D0*(PI+DSIGN(1.0D0,X)*PI)
+ RETURN
+ 1 ARCOS=DACOS(X)
+ RETURN
+ END
--- /dev/null
+C
+C**********************
+ SUBROUTINE BANACH(N,NMAX,A,X,osob)
+C**********************
+C Banachiewicz
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A(NMAX,NMAX),X(NMAX),D(MAXRES6)
+ COMMON /BANII/ D
+ logical osob
+ osob=.false.
+ if (dabs(a(1,1)).lt.1.0d-15) then
+ osob=.true.
+ return
+ endif
+ D(1)=1./A(1,1)
+ DO 80 I=2,N
+ A(I,1)=A(1,I)
+ DO 81 J=2,I-1
+ XX=A(J,I)
+ DO 82 K=1,J-1
+ XX=XX-A(I,K)*A(J,K)
+ 82 CONTINUE
+ A(I,J)=XX
+ 81 CONTINUE
+ XX=A(I,I)
+ JJJJ=I-1
+ DO 83 J=1,JJJJ
+ AIJ=A(I,J)
+ AIJD=AIJ*D(J)
+ A(I,J)=AIJD
+ XX=XX-AIJ*AIJD
+ 83 CONTINUE
+ if (dabs(xx).lt.1.0d-15) then
+ osob=.true.
+ return
+ endif
+ D(I)=1./XX
+ 80 CONTINUE
+C
+ CALL BANAII(N,NMAX,A,X)
+ RETURN
+ END
+C************************
+ SUBROUTINE BANAII(N,NMAX,A,X)
+C************************
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A(NMAX,NMAX),X(NMAX),D(MAXRES6)
+ COMMON /BANII/ D
+ DO 90 I=1,N
+ Z=X(I)
+ JJJJ=I-1
+ DO 91 J=JJJJ,1,-1
+ Z=Z-A(I,J)*X(J)
+ 91 CONTINUE
+ X(I)=Z
+ 90 CONTINUE
+ DO 92 I=N,1,-1
+ Z=X(I)*D(I)
+ JJJJ=I+1
+ DO 93 J=JJJJ,N
+ Z=Z-A(J,I)*X(J)
+ 93 CONTINUE
+ X(I)=Z
+ 92 CONTINUE
+ RETURN
+ END
+C
+ SUBROUTINE MATINVERT(N,NMAX,A,A1,osob)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A(NMAX,NMAX),A1(NMAX,NMAX),D(MAXRES6)
+ COMMON /BANII/ D
+ DIMENSION X(NMAX)
+ logical osob
+ DO I=1,N
+ X(I)=0.0
+ ENDDO
+ X(1)=1.0
+ CALL BANACH(N,NMAX,A,X,osob)
+ if (osob) return
+ DO I=1,N
+ A1(I,1)=X(I)
+ ENDDO
+ DO I=2,N
+ DO J=1,N
+ X(J)=0.0
+ ENDDO
+ X(I)=1.0
+ CALL BANAII(N,NMAX,A,X)
+ DO J=1,N
+ A1(J,I)=X(J)
+ ENDDO
+ ENDDO
+ RETURN
+ END
+
+
--- /dev/null
+#ifdef MPI
+cc---------------------------------
+ subroutine refresh_bank(ntrial)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ character chacc
+ integer iaccn
+ double precision l_diff(mxio),denep
+
+ do i=0,mxmv
+ do j=1,3
+ nstatnx_tot(i,j)=nstatnx_tot(i,j)+nstatnx(i,j)
+ nstatnx(i,j)=0
+ enddo
+ enddo
+
+c loop over all newly obtained conformations
+ do n=1,ntrial
+ chacc=' '
+ iaccn=0
+ nstatnx(movernx(n),1)=nstatnx(movernx(n),1)+1
+cccccccccccccccccccccccccccccccccccccccccccc
+cjlee
+ if(iref.ne.0) then
+ if(rmsn(n).gt.rmscut.or.pncn(n).lt.pnccut) goto 100
+ endif
+cjlee
+ if(etot(n).gt.ebmax) goto 100
+c Find the conformation closest to the conformation n in the bank
+ difmin=9.d9
+ do m=1,nbank
+ call get_diff12(dihang(1,1,1,n),bvar(1,1,1,m),l_diff(m))
+ if(l_diff(m).lt.difmin) then
+ difmin=l_diff(m)
+ idmin=m
+ endif
+ enddo
+
+ if(difmin.lt.cutdif) then
+c n is redundant to idmin
+ if(etot(n).lt.bene(idmin)) then
+ if(etot(n).lt.bene(idmin)-0.01d0) then
+ ibank(idmin)=0
+ jbank(idmin)=0
+ endif
+ denep=bene(idmin)-etot(n)
+ call replace_bvar(idmin,n)
+crc Update dij
+ do i1=1,nbank
+ if (i1.ne.idmin) then
+ dij(i1,idmin)=l_diff(i1)
+ dij(idmin,i1)=l_diff(i1)
+ endif
+ enddo
+ chacc='c'
+ iaccn=idmin
+ nstatnx(movernx(n),2)=nstatnx(movernx(n),2)+1
+ if(idmin.eq.ibmax) call find_max
+ endif
+ else
+c got new conformation
+ del_ene=0.0d0
+ if(ebmax-ebmin.gt.del_ene) then
+ denep=ebmax-etot(n)
+ call replace_bvar(ibmax,n)
+crc Update dij
+ do i1=1,nbank
+ if (i1.ne.ibmax) then
+ dij(i1,ibmax)=l_diff(i1)
+ dij(ibmax,i1)=l_diff(i1)
+ endif
+ enddo
+ chacc='f'
+ iaccn=ibmax
+ nstatnx(movernx(n),3)=nstatnx(movernx(n),3)+1
+ ibank(ibmax)=0
+ jbank(ibmax)=0
+ call find_max
+ else
+ if(del_ene.lt.0.0001) then
+ write (iout,*) 'ERROR in refresh_bank: '
+ write (iout,*) 'ebmax: ',ebmax
+ write (iout,*) 'ebmin: ',ebmin
+ write (iout,*) 'del_ene: ',del_ene
+crc call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+cjp nbmax is never defined so condition below is always false
+c if(nbank.lt.nbmax) then
+c nbank=nbank+1
+c call replace_bvar(nbank,n)
+c ibank(nbank)=0
+c jbank(nbank)=0
+c else
+ call replace_bvar(ibmax,n)
+ ibank(ibmax)=0
+ jbank(ibmax)=0
+ call find_max
+c endif
+ endif
+ endif
+cccccccccccccccccccccccccccccccccccccccccccc
+ 100 continue
+ if (iaccn.eq.0) then
+ if (iref.eq.0) then
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',etot(n),' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9)
+ else
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5
+ & ,a5,0pf4.1,a5,f3.0)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',etot(n),' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & ' rms ',rmsn(n),' %NC ',pncn(n)*100
+ endif
+ else
+ if (iref.eq.0) then
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,
+ & 1x,a1,i4,0pf8.1,0pf8.1)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',etot(n),' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & chacc,iaccn,difmin,denep
+ else
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,a5,
+ & 0pf4.1,a5,f3.0,1x,a1,i4,0pf8.1,0pf8.1)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',etot(n),' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & ' rms ',rmsn(n),' %NC ',pncn(n)*100,
+ & chacc,iaccn,difmin,denep
+ endif
+ endif
+ enddo
+c end of loop over all newly obtained conformations
+ call print_mv_stat
+crc Update dij
+crc moved up, saves some get_diff12 calls
+crc
+crc do i1=1,nbank-1
+crc do i2=i1+1,nbank
+crc if(jbank(i1).eq.0.or.jbank(i2).eq.0) then
+crc call get_diff12(bvar(1,1,1,i1),bvar(1,1,1,i2),diff)
+crc dij(i1,i2)=diff
+crc dij(i2,i1)=diff
+crc endif
+crc enddo
+crc enddo
+
+ do i=1,nbank
+ jbank(i)=1
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine replace_bvar(iold,inew)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+
+ if (iold.gt.mxio .or. iold.lt.1 .or. inew.gt.mxio .or. inew.lt.1)
+ & then
+ write (iout,*) 'Dimension ERROR in REPLACE_BVAR: IOLD',iold,
+ & ' INEW',inew
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ bvar(i,j,k,iold)=dihang(i,j,k,inew)
+ enddo
+ enddo
+ enddo
+ bene(iold)=etot(inew)
+ brmsn(iold)=rmsn(inew)
+ bpncn(iold)=pncn(inew)
+
+ if(bene(iold).lt.ebmin) then
+ ebmin=bene(iold)
+ ibmin=iold
+ endif
+
+ if(vdisulf) then
+ bvar_nss(iold)=nss_out(inew)
+cd write(iout,*) 'SS BANK',iold,bvar_nss(iold)
+ do i=1,bvar_nss(iold)
+ bvar_ss(1,i,iold)=iss_out(i,inew)
+ bvar_ss(2,i,iold)=jss_out(i,inew)
+cd write(iout,*) 'SS',bvar_ss(1,i,iold)-nres,
+cd & bvar_ss(2,i,iold)-nres
+ enddo
+
+ bvar_ns(iold)=ns-2*bvar_nss(iold)
+cd write(iout,*) 'CYS #free ', bvar_ns(iold)
+ k=0
+ do i=1,ns
+ j=1
+ do while( iss(i).ne.iss_out(j,inew)-nres .and.
+ & iss(i).ne.jss_out(j,inew)-nres .and.
+ & j.le.nss_out(inew))
+ j=j+1
+ enddo
+ if (j.gt.nss_out(inew)) then
+ k=k+1
+ bvar_s(k,iold)=iss(i)
+ endif
+ enddo
+cd write(iout,*) 'CYS free',(bvar_s(k,iold),k=1,bvar_ns(iold))
+ endif
+
+ return
+ end
+c---------------------------------------
+ subroutine write_rbank(jlee,adif,nft)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+
+ open(icsa_rbank,file=csa_rbank,status="unknown")
+ write (icsa_rbank,900) jlee,nbank,nstep,nft,icycle,adif
+ do k=1,nbank
+ write (icsa_rbank,952) k,rene(k),rrmsn(k),rpncn(k)
+ do j=1,numch
+ do l=2,nres-1
+ write (icsa_rbank,850) (rad2deg*rvar(i,l,j,k),i=1,4)
+ enddo
+ enddo
+ enddo
+ close(icsa_rbank)
+
+ 850 format (10f8.3)
+ 900 format (1x,"jlee =",i3,3x,"nbank =",i4,3x,"nstep =",
+ & i8,i10,i2,f15.5)
+ 952 format (1x,'#',i4,' total E ',1pe14.5,' rmsd from N ',0pf8.3
+ & ,' %NC ',0pf5.2)
+
+ return
+ end
+c---------------------------------------
+ subroutine read_rbank(jlee,adif)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.SETUP'
+ character*80 karta
+
+ open(icsa_rbank,file=csa_rbank,status="old")
+ read (icsa_rbank,901) jleer,nbankr,nstepr,nftr,icycler,adif
+ print *,jleer,nbankr,nstepr,nftr,icycler,adif
+c print *, 'adif from read_rbank ',adif
+ if(nbankr.ne.nbank) then
+ write (iout,*) 'ERROR in READ_BANK: NBANKR',nbankr,
+ & ' NBANK',nbank
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ if(jleer.ne.jlee) then
+ write (iout,*) 'ERROR in READ_BANK: JLEER',jleer,
+ & ' JLEE',jlee
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+
+ kk=0
+ do k=1,nbankr
+ read (icsa_rbank,'(a80)') karta
+ write(iout,*) "READ_RBANK: kk=",kk
+ write(iout,*) karta
+c if (index(karta,"*").gt.0) then
+c write (iout,*) "***** Stars in bankr ***** k=",k,
+c & " skipped"
+c do j=1,numch
+c do l=2,nres-1
+c read (30,850) (rdummy,i=1,4)
+c enddo
+c enddo
+c else
+ kk=kk+1
+ call reada(karta,"total E",rene(kk),1.0d20)
+ call reada(karta,"rmsd from N",rrmsn(kk),0.0d0)
+ call reada(karta,"%NC",rpncn(kk),0.0d0)
+ write(iout,*)"total E",bene(kk),"rmsd from N",brmsn(kk),
+ & "%NC",bpncn(kk),ibank(kk)
+c read (icsa_rbank,953) kdummy,rene(kk),rrmsn(kk),rpncn(kk)
+ do j=1,numch
+ do l=2,nres-1
+ read (icsa_rbank,850) (rvar(i,l,j,kk),i=1,4)
+c write (iout,850) (rvar(i,l,j,kk),i=1,4)
+ do i=1,4
+ rvar(i,l,j,kk)=deg2rad*rvar(i,l,j,kk)
+ enddo
+ enddo
+ enddo
+c endif
+ enddo
+cd write (*,*) "read_rbank ******************* kk",kk,
+cd & "nbankr",nbankr
+ if (kk.lt.nbankr) nbankr=kk
+cd do kk=1,nbankr
+cd print *,"kk=",kk
+cd do j=1,numch
+cd do l=2,nres-1
+cd write (*,850) (rvar(i,l,j,kk),i=1,4)
+cd enddo
+cd enddo
+cd enddo
+ close(icsa_rbank)
+
+ 850 format (10f8.3)
+ 901 format (1x,6x,i3,3x,7x,i4,3x,7x,i8,i10,i2,f15.5)
+ 953 format (1x,1x,i4,9x,f12.3,13x,f8.3,5x,f5.2)
+
+ return
+ end
+c---------------------------------------
+ subroutine write_bank(jlee,nft)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ character*7 chtmp
+ character*40 chfrm
+ external ilen
+
+ open(icsa_bank,file=csa_bank,status="unknown")
+ write (icsa_bank,900) jlee,nbank,nstep,nft,icycle,cutdif
+ write (icsa_bank,902) nglob_csa, eglob_csa
+ open (igeom,file=intname,status='UNKNOWN')
+ do k=1,nbank
+ write (icsa_bank,952) k,bene(k),brmsn(k),bpncn(k),ibank(k)
+ if (vdisulf) write (icsa_bank,'(101i4)')
+ & bvar_nss(k),((bvar_ss(j,i,k),j=1,2),i=1,bvar_nss(k))
+ do j=1,numch
+ do l=2,nres-1
+ write (icsa_bank,850) (rad2deg*bvar(i,l,j,k),i=1,4)
+ enddo
+ enddo
+ if (bvar_nss(k).le.9) then
+ write (igeom,'(I5,F10.2,I2,9(1X,2I3))') k,bene(k),
+ & bvar_nss(k),(bvar_ss(1,i,k),bvar_ss(2,i,k),i=1,bvar_nss(k))
+ else
+ write (igeom,'(I5,F10.2,I2,9(1X,2I3))') k,bene(k),
+ & bvar_nss(k),(bvar_ss(1,i,k),bvar_ss(2,i,k),i=1,9)
+ write (igeom,'(3X,11(1X,2I3))') (bvar_ss(1,i,k),
+ & bvar_ss(2,i,k),i=10,bvar_nss(k))
+ endif
+ write (igeom,200) (rad2deg*bvar(1,i,1,k),i=2,nres-1)
+ write (igeom,200) (rad2deg*bvar(2,i,1,k),i=2,nres-2)
+ write (igeom,200) (rad2deg*bvar(3,i,1,k),i=2,nres-1)
+ write (igeom,200) (rad2deg*bvar(4,i,1,k),i=2,nres-1)
+ enddo
+ close(icsa_bank)
+ close(igeom)
+
+ if (nstep/200.gt.ilastnstep) then
+
+ ilastnstep=(ilastnstep+1)*1.5
+ write(chfrm,'(a2,i1,a1)') '(i',int(dlog10(dble(nstep))+1),')'
+ write(chtmp,chfrm) nstep
+ open(icsa_int,file=prefix(:ilen(prefix))
+ & //'_'//chtmp(:ilen(chtmp))//'.int',status='UNKNOWN')
+ do k=1,nbank
+ if (bvar_nss(k).le.9) then
+ write (icsa_int,'(I5,F10.3,I2,9(1X,2I3))') k,bene(k),
+ & bvar_nss(k),(bvar_ss(1,i,k),bvar_ss(2,i,k),i=1,bvar_nss(k))
+ else
+ write (icsa_int,'(I5,F10.3,I2,9(1X,2I3))') k,bene(k),
+ & bvar_nss(k),(bvar_ss(1,i,k),bvar_ss(2,i,k),i=1,9)
+ write (icsa_int,'(3X,11(1X,2I3))') (bvar_ss(1,i,k),
+ & bvar_ss(2,i,k),i=10,bvar_nss(k))
+ endif
+ write (icsa_int,200) (rad2deg*bvar(1,i,1,k),i=2,nres-1)
+ write (icsa_int,200) (rad2deg*bvar(2,i,1,k),i=2,nres-2)
+ write (icsa_int,200) (rad2deg*bvar(3,i,1,k),i=2,nres-1)
+ write (icsa_int,200) (rad2deg*bvar(4,i,1,k),i=2,nres-1)
+ enddo
+ close(icsa_int)
+ endif
+
+
+ 200 format (8f10.4)
+ 850 format (10f8.3)
+ 900 format (1x,"jlee =",i3,3x,"nbank =",i4,3x,"nstep =",
+ & i8,i10,i2,f15.5)
+ 902 format (1x,'nglob_csa =',i4,' eglob_csa =',1pe14.5)
+ 952 format (1x,'#',i4,' total E ',1pe14.5,' rmsd from N ',0pf8.3,
+ & ' %NC ',0pf5.2,i5)
+
+ return
+ end
+c---------------------------------------
+ subroutine write_bank_reminimized(jlee,nft)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.SBRIDGE'
+
+ open(icsa_bank_reminimized,file=csa_bank_reminimized,
+ & status="unknown")
+ write (icsa_bank_reminimized,900)
+ & jlee,nbank,nstep,nft,icycle,cutdif
+ open (igeom,file=intname,status='UNKNOWN')
+ do k=1,nbank
+ write (icsa_bank_reminimized,952) k,bene(k),brmsn(k),
+ & bpncn(k),ibank(k)
+ do j=1,numch
+ do l=2,nres-1
+ write (icsa_bank_reminimized,850) (rad2deg*bvar(i,l,j,k),i=1,4)
+ enddo
+ enddo
+ if (nss.le.9) then
+ write (igeom,'(I5,F10.2,I2,9(1X,2I3))') k,bene(k),
+ & nss,(ihpb(i),jhpb(i),i=1,nss)
+ else
+ write (igeom,'(I5,F10.2,I2,9(1X,2I3))') k,bene(k),
+ & nss,(ihpb(i),jhpb(i),i=1,9)
+ write (igeom,'(3X,11(1X,2I3))') (ihpb(i),jhpb(i),i=10,nss)
+ endif
+ write (igeom,200) (rad2deg*bvar(1,i,1,k),i=2,nres-1)
+ write (igeom,200) (rad2deg*bvar(2,i,1,k),i=2,nres-2)
+ write (igeom,200) (rad2deg*bvar(3,i,1,k),i=2,nres-1)
+ write (igeom,200) (rad2deg*bvar(4,i,1,k),i=2,nres-1)
+ enddo
+ close(icsa_bank_reminimized)
+ close(igeom)
+
+ 200 format (8f10.4)
+ 850 format (10f8.3)
+ 900 format (1x,"jlee =",i3,3x,"nbank =",i4,3x,"nstep =",
+ & i8,i10,i2,f15.5)
+ 952 format (1x,'#',i4,' total E ',1pe14.5,' rmsd from N ',0pf8.3
+ & ,' %NC ',0pf5.2,i5)
+
+ return
+ end
+c---------------------------------
+ subroutine read_bank(jlee,nft,cutdifr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ character*80 karta
+ integer ilen
+ external ilen
+
+ open(icsa_bank,file=csa_bank,status="old")
+ read (icsa_bank,901) jlee,nbank,nstep,nft,icycle,cutdifr
+ read (icsa_bank,902) nglob_csa, eglob_csa
+c if(jleer.ne.jlee) then
+c write (iout,*) 'ERROR in READ_BANK: JLEER',jleer,
+c & ' JLEE',jlee
+c call mpi_abort(mpi_comm_world,ierror,ierrcode)
+c endif
+
+ kk=0
+ do k=1,nbank
+ read (icsa_bank,'(a80)') karta
+ write(iout,*) "READ_BANK: kk=",kk
+ write(iout,*) karta
+c if (index(karta,"*").gt.0) then
+c write (iout,*) "***** Stars in bank ***** k=",k,
+c & " skipped"
+c do j=1,numch
+c do l=2,nres-1
+c read (33,850) (rdummy,i=1,4)
+c enddo
+c enddo
+c else
+ kk=kk+1
+ call reada(karta,"total E",bene(kk),1.0d20)
+ call reada(karta,"rmsd from N",brmsn(kk),0.0d0)
+ call reada(karta,"%NC",bpncn(kk),0.0d0)
+ read (karta(ilen(karta)-1:),*,end=111,err=111) ibank(kk)
+ goto 112
+ 111 ibank(kk)=0
+ 112 continue
+ write(iout,*)"total E",bene(kk),"rmsd from N",brmsn(kk),
+ & "%NC",bpncn(kk),ibank(kk)
+c read (icsa_bank,953) kdummy,bene(k),brmsn(k),bpncn(k),ibank(k)
+ if (vdisulf) then
+ read (icsa_bank,'(101i4)')
+ & bvar_nss(kk),((bvar_ss(j,i,kk),j=1,2),i=1,bvar_nss(kk))
+ bvar_ns(kk)=ns-2*bvar_nss(kk)
+ write(iout,*) 'read SSBOND',bvar_nss(kk),
+ & ((bvar_ss(j,i,kk),j=1,2),i=1,bvar_nss(kk))
+cd write(iout,*) 'read CYS #free ', bvar_ns(kk)
+ l=0
+ do i=1,ns
+ j=1
+ do while( iss(i).ne.bvar_ss(1,j,kk)-nres .and.
+ & iss(i).ne.bvar_ss(2,j,kk)-nres .and.
+ & j.le.bvar_nss(kk))
+ j=j+1
+ enddo
+ if (j.gt.bvar_nss(kk)) then
+ l=l+1
+ bvar_s(l,kk)=iss(i)
+ endif
+ enddo
+cd write(iout,*)'read CYS free',(bvar_s(l,kk),l=1,bvar_ns(kk))
+ endif
+ do j=1,numch
+ do l=2,nres-1
+ read (icsa_bank,850) (bvar(i,l,j,kk),i=1,4)
+c write (iout,850) (bvar(i,l,j,kk),i=1,4)
+ do i=1,4
+ bvar(i,l,j,kk)=deg2rad*bvar(i,l,j,kk)
+ enddo ! l
+ enddo ! l
+ enddo ! j
+c endif
+ enddo ! k
+
+ if (kk.lt.nbank) nbank=kk
+cd write (*,*) "read_bank ******************* kk",kk,
+cd & "nbank",nbank
+cd do kk=1,nbank
+cd print *,"kk=",kk
+cd do j=1,numch
+cd do l=2,nres-1
+cd write (*,850) (bvar(i,l,j,kk),i=1,4)
+cd enddo
+cd enddo
+cd enddo
+
+c do k=1,nbank
+c read (33,953) kdummy,bene(k),brmsn(k),bpncn(k),ibank(k)
+c do j=1,numch
+c do l=2,nres-1
+c read (33,850) (bvar(i,l,j,k),i=1,4)
+c do i=1,4
+c bvar(i,l,j,k)=deg2rad*bvar(i,l,j,k)
+c enddo
+c enddo
+c enddo
+c enddo
+ close(icsa_bank)
+
+ 850 format (10f8.3)
+ 952 format (1x,'#',i4,' total E ',f12.3,' rmsd from N ',f8.3,i5)
+ 901 format (1x,6x,i3,3x,7x,i4,3x,7x,i8,i10,i2,f15.5)
+ 902 format (1x,11x,i4,12x,1pe14.5)
+ 953 format (1x,1x,i4,9x,f12.3,13x,f8.3,5x,f5.2,i5)
+
+ return
+ end
+c---------------------------------------
+ subroutine write_bank1(jlee)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+
+#if defined(AIX) || defined(PGI)
+ open(icsa_bank1,file=csa_bank1,position="append")
+#else
+ open(icsa_bank1,file=csa_bank1,access="append")
+#endif
+ write (icsa_bank1,900) jlee,nbank,nstep,cutdif
+ do k=1,nbank
+ write (icsa_bank1,952) k,bene(k),brmsn(k),bpncn(k),ibank(k)
+ do j=1,numch
+ do l=2,nres-1
+ write (icsa_bank1,850) (rad2deg*bvar(i,l,j,k),i=1,4)
+ enddo
+ enddo
+ enddo
+ close(icsa_bank1)
+ 850 format (10f8.3)
+ 900 format (4x,"jlee =",i5,3x,"nbank =",i5,3x,"nstep =",i10,f15.5)
+ 952 format (1x,'#',i4,' total E ',1pe14.5,' rmsd from N ',0pf8.3
+ & ,' %NC ',0pf5.2,i5)
+
+ return
+ end
+c---------------------------------
+ subroutine save_is(ind)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+
+ index=nbank+ind
+c print *, "nbank,ind,index,is(ind) ",nbank,ind,index,is(ind)
+ if (index.gt.mxio .or. index.lt.1 .or.
+ & is(ind).gt.mxio .or. is(ind).lt.1) then
+ write (iout,*) 'Dimension ERROR in SAVE_IS: INDEX',index,
+ & ' IND',ind,' IS',is(ind)
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ bvar(i,j,k,index)=bvar(i,j,k,is(ind))
+ enddo
+ enddo
+ enddo
+ bene(index)=bene(is(ind))
+ ibank(is(ind))=1
+
+ return
+ end
+c---------------------------------
+ subroutine select_is(n,ifar,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ dimension itag(mxio),adiff(mxio)
+
+ iuse=0
+ do i=1,nbank
+ if(ibank(i).eq.0) then
+ iuse=iuse+1
+ itag(iuse)=i
+ endif
+ enddo
+ iusesv=iuse
+
+ if(iuse.eq.0) then
+ icycle=icycle+1
+ do i=1,nbank
+ if(ibank(i).eq.2) then
+ ibank(i)=1
+ else
+ ibank(i)=0
+ endif
+ enddo
+ imade=0
+ call get_is(idum,ifar,n,imade,0)
+ctest3 call get_is_max(idum,ifar,n,imade,0)
+ else if(iuse.eq.n) then
+ do i=1,iuse
+ is(i)=itag(i)
+ call save_is(i)
+ enddo
+ else if(iuse.lt.n) then
+c if(icycle.eq.0) then
+c do i=1,n
+c ind=mod(i-1,iuse)+1
+c is(i)=itag(ind)
+c call save_is(i)
+c enddo
+c else
+c endif
+ do i=1,iuse
+ is(i)=itag(i)
+ call save_is(i)
+ enddo
+ imade=iuse
+c call get_is_ran(idum,n,imade,1)
+ call get_is(idum,ifar,n,imade,1)
+ctest3 call get_is_max(idum,ifar,n,imade,1)
+c if(iusesv.le.n/10) then
+ if(iusesv.le.0) then
+ icycle=icycle+1
+ do i=1,nbank
+c if(ibank(i).eq.2) then
+c ibank(i)=1
+ if(ibank(i).ge.2) then
+ ibank(i)=ibank(i)-1
+ else
+ ibank(i)=0
+ endif
+ enddo
+ endif
+ else
+ imade=0
+ call get_is(idum,ifar,n,imade,0)
+ctest3 call get_is_max(idum,ifar,n,imade,0)
+ endif
+ iuse=iusesv
+
+ if (iuse.le.iucut) then
+ icycle=icycle+1
+ do i=1, nbank
+ ibank(i)=0
+ enddo
+ endif
+
+
+ return
+ end
+c---------------------------------
+ subroutine get_is_ran(idum,n,imade,k)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ real ran1,ran2
+ dimension itag(mxio),adiff(mxio)
+
+ do j=imade+1,n
+ iuse=0
+ do i=1,nbank
+ if(ibank(i).eq.k) then
+ iuse=iuse+1
+ itag(iuse)=i
+ endif
+ enddo
+ iran=iuse* ran1(idum)+1
+ is(j)=itag(iran)
+ call save_is(j)
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine get_is(idum,ifar,n,imade,k)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ real ran1,ran2
+ dimension itag(mxio),adiff(mxio)
+
+ iuse=0
+ do i=1,nbank
+ if(ibank(i).eq.k) then
+ iuse=iuse+1
+ itag(iuse)=i
+ endif
+ enddo
+ iran=iuse* ran1(idum)+1
+ imade=imade+1
+ is(imade)=itag(iran)
+ call save_is(imade)
+
+ do i=imade+1,ifar-1
+ if(icycle.eq.-1) then
+ call select_iseed_max(i,k)
+ else
+ call select_iseed_min(i,k)
+ctest4 call select_iseed_max(i,k)
+ endif
+ call save_is(i)
+ enddo
+
+ do i=ifar,n
+ call select_iseed_far(i,k)
+ call save_is(i)
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine select_iseed_max(imade1,ik)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ dimension itag(mxio),adiff(mxio)
+
+ iuse=0
+ avedif=0.d0
+ difmax=0.d0
+ do n=1,nbank
+ if(ibank(n).eq.ik) then
+ iuse=iuse+1
+ diffmn=9.d190
+ do imade=1,imade1-1
+c m=nbank+imade
+c call get_diff12(bvar(1,1,1,n),bvar(1,1,1,m),diff,idiff)
+ m=is(imade)
+ diff=dij(n,m)
+ if(diff.lt.diffmn) diffmn=diff
+ enddo
+ if(diffmn.gt.difmax) difmax=diffmn
+ adiff(iuse)=diffmn
+ itag(iuse)=n
+ avedif=avedif+diffmn
+ endif
+ enddo
+
+ avedif=avedif/iuse
+c avedif=(avedif+difmax)/2
+ emax=-9.d190
+ do i=1,iuse
+ if(adiff(i).ge.avedif) then
+ itagi=itag(i)
+ benei=bene(itagi)
+ if(benei.gt.emax) then
+ emax=benei
+ is(imade1)=itagi
+ endif
+ endif
+ enddo
+
+ if(ik.eq.0) iuse=iuse-1
+
+ return
+ end
+c---------------------------------
+ subroutine select_iseed_min(imade1,ik)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ dimension itag(mxio),adiff(mxio)
+
+ iuse=0
+ avedif=0.d0
+ difmax=0.d0
+ do n=1,nbank
+ if(ibank(n).eq.ik) then
+ iuse=iuse+1
+ diffmn=9.d190
+ do imade=1,imade1-1
+c m=nbank+imade
+c call get_diff12(bvar(1,1,1,n),bvar(1,1,1,m),diff,idiff)
+ m=is(imade)
+ diff=dij(n,m)
+ if(diff.lt.diffmn) diffmn=diff
+ enddo
+ if(diffmn.gt.difmax) difmax=diffmn
+ adiff(iuse)=diffmn
+ itag(iuse)=n
+ avedif=avedif+diffmn
+ endif
+ enddo
+
+ avedif=avedif/iuse
+c avedif=(avedif+difmax)/2
+ emin=9.d190
+ do i=1,iuse
+c print *,"i, adiff(i),avedif : ",i,adiff(i),avedif
+ if(adiff(i).ge.avedif) then
+ itagi=itag(i)
+ benei=bene(itagi)
+c print *,"i, benei,emin : ",i,benei,emin
+ if(benei.lt.emin) then
+ emin=benei
+ is(imade1)=itagi
+ endif
+ endif
+ enddo
+
+ if(ik.eq.0) iuse=iuse-1
+
+c print *, "exiting select_iseed_min",is(imade1)
+
+ return
+ end
+c---------------------------------
+ subroutine select_iseed_far(imade1,ik)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+ dmax=-9.d190
+ do n=1,nbank
+ if(ibank(n).eq.ik) then
+ diffmn=9.d190
+ do imade=1,imade1-1
+c m=nbank+imade
+c call get_diff12(bvar(1,1,1,n),bvar(1,1,1,m),diff,idiff)
+ m=is(imade)
+ diff=dij(n,m)
+ if(diff.lt.diffmn) diffmn=diff
+ enddo
+ endif
+ if(diffmn.gt.dmax) then
+ dmax=diffmn
+ is(imade1)=n
+ endif
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine find_min
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+ ebmin=9.d190
+
+ do i=1,nbank
+ benei=bene(i)
+ if(benei.lt.ebmin) then
+ ebmin=benei
+ ibmin=i
+ endif
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine write_csa_pdb(var,ene,nft,ik,iw_pdb)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MINIM'
+ include 'COMMON.SETUP'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.SBRIDGE'
+ integer lenpre,lenpot,ilen
+ external ilen
+ dimension var(maxvar)
+ character*50 titelloc
+ character*3 zahl
+
+ nmin_csa=nmin_csa+1
+ if(ene.lt.eglob_csa) then
+ eglob_csa=ene
+ nglob_csa=nglob_csa+1
+ call numstr(nglob_csa,zahl)
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call secondary2(.false.)
+
+ lenpre=ilen(prefix)
+ open(icsa_pdb,file=prefix(:lenpre)//'@'//zahl//'.pdb')
+
+ if (iw_pdb.eq.1) then
+ write(titelloc,'(a2,i3,a3,i9,a3,i6)')
+ & 'GM',nglob_csa,' e ',nft,' m ',nmin_csa
+ else
+ write(titelloc,'(a2,i3,a3,i9,a3,i6,a5,f5.2,a5,f5.1)')
+ & 'GM',nglob_csa,' e ',nft,' m ',nmin_csa,' rms '
+ & ,rmsn(ik),' %NC ',pncn(ik)*100
+ endif
+ call pdbout(eglob_csa,titelloc,icsa_pdb)
+ close(icsa_pdb)
+ endif
+
+ return
+ end
+c---------------------------------
+ subroutine find_max
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+ ebmax=-9.d190
+
+ do i=1,nbank
+ benei=bene(i)
+ if(benei.gt.ebmax) then
+ ebmax=benei
+ ibmax=i
+ endif
+ enddo
+
+ return
+ end
+c---------------------------------
+ subroutine get_diff
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+ tdiff=0.d0
+ difmin=9.d190
+ do i1=1,nbank-1
+ do i2=i1+1,nbank
+ if(jbank(i1).eq.0.or.jbank(i2).eq.0) then
+ call get_diff12(bvar(1,1,1,i1),bvar(1,1,1,i2),diff)
+ dij(i1,i2)=diff
+ dij(i2,i1)=diff
+ else
+ diff=dij(i1,i2)
+ endif
+ tdiff=tdiff+diff
+ if(diff.lt.difmin) difmin=diff
+ enddo
+ dij(i1,i1)=0.0
+ enddo
+
+ do i=1,nbank
+ jbank(i)=1
+ enddo
+
+ avedif=tdiff/nbank/(nbank-1)*2
+
+ return
+ end
+c---------------------------------
+ subroutine get_diff_p
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'mpif.h'
+ integer ij(mxio*mxio/2,2)
+ double precision dij_local(mxio,mxio)
+
+c write (iout,*) 'Processor ',me,' broadcasting'
+ call mpi_bcast(nbank,1,mpi_integer,0,CG_COMM,ierr)
+ call mpi_bcast(numch,1,mpi_integer,0,CG_COMM,ierr)
+ call mpi_bcast(bvar,mxang*maxres*mxch*nbank,
+ & mpi_double_precision,0,CG_COMM,ierr)
+ call mpi_bcast(jbank,nbank,mpi_integer,0,CG_COMM,ierr)
+c write (iout,*) 'Processor ',me,' after broadcasting'
+c call flush(iout)
+
+ k=0
+ do i1=1,nbank-1
+ do i2=i1+1,nbank
+ k=k+1
+ ij(k,1)=i1
+ ij(k,2)=i2
+ dij_local(i1,i2)=0.0
+ dij_local(i2,i1)=0.0
+ if(jbank(i1).eq.0.or.jbank(i2).eq.0) then
+ dij(i1,i2)=0.0
+ dij(i2,i1)=0.0
+ else
+ if(me.eq.king) then
+ dij_local(i1,i2)=dij(i1,i2)
+ dij_local(i2,i1)=dij(i2,i1)
+ endif
+ endif
+ enddo
+ dij(i1,i1)=0.0
+ dij_local(i1,i1)=0.0
+ enddo
+
+ do i12=me+1,nbank*(nbank-1)/2,nodes
+ i1=ij(i12,1)
+ i2=ij(i12,2)
+ if(jbank(i1).eq.0.or.jbank(i2).eq.0) then
+ call get_diff12(bvar(1,1,1,i1),bvar(1,1,1,i2),diff)
+ dij_local(i1,i2)=diff
+ dij_local(i2,i1)=diff
+ endif
+ enddo
+
+ call mpi_reduce(dij_local,dij,mxio*nbank,
+ & mpi_double_precision,mpi_sum,0,CG_COMM,ierr)
+
+
+ if (me.eq.king) then
+
+ tdiff=0.d0
+ difmin=9.d190
+ do i1=1,nbank-1
+ do i2=i1+1,nbank
+cd write (iout,*) "!!!ppp",i1,i2,dij(i1,i2)
+cd call get_diff12(bvar(1,1,1,i1),bvar(1,1,1,i2),diff)
+cd write (iout,*) "!!!",i1,i2,diff
+ tdiff=tdiff+dij(i1,i2)
+ if(diff.lt.difmin) difmin=diff
+ enddo
+ enddo
+
+ do i=1,nbank
+ jbank(i)=1
+ enddo
+
+ avedif=tdiff/nbank/(nbank-1)*2
+
+ endif
+
+ return
+ end
+
+c---------------------------------
+ subroutine estimate_cutdif(adif,xct,cutdifr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+ ctdif1=adif/cut2
+
+ exponent = cutdifr*cut1/adif
+ exponent = dlog(exponent)/dlog(xct)
+
+ nexp=exponent+0.25
+ cutdif= adif/cut1*xct**nexp
+ if(cutdif.lt.ctdif1) cutdif=ctdif1
+
+ return
+ end
+c---------------------------------
+ subroutine get_is_max(idum,ifar,n,imade,k)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ double precision emax
+
+ do i=imade+1,n
+ emax=-9.d190
+ do j=1,nbank
+ if(ibank(j).eq.k .and. bene(j).gt.emax) then
+ emax=bene(j)
+ is(i)=j
+ endif
+ enddo
+ call save_is(i)
+ enddo
+
+ return
+ end
+c-----------------------------------------
+ subroutine refresh_bank_master_tmscore(ifrom,econf,n)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ include 'mpif.h'
+ character chacc
+ integer iaccn
+ double precision l_diff(mxio),denep
+ integer info(12),idmin
+
+cd write(iout,*) 'refresh_bank_master_tmscore',ifrom
+cd flush(iout)
+
+ info(1)=0
+ info(2)=-2
+ call mpi_send(info,12,mpi_integer,ifrom,idint,CG_COMM,
+ * ierr)
+ call mpi_send(bvar,mxang*maxres*mxch*nbank,mpi_double_precision,
+ * ifrom,idreal,CG_COMM,ierr)
+ call mpi_recv(idmin,1,mpi_integer,
+ * ifrom,idint,CG_COMM,muster,ierr)
+ call mpi_recv(l_diff,nbank,mpi_double_precision,
+ * ifrom,idreal,CG_COMM,muster,ierr)
+
+ chacc=' '
+ iaccn=0
+ nstatnx(movernx(n),1)=nstatnx(movernx(n),1)+1
+
+ difmin=l_diff(idmin)
+ if(difmin.lt.cutdif) then
+c n is redundant to idmin
+ if(econf.lt.bene(idmin)) then
+ if(econf.lt.bene(idmin)-0.01d0) then
+ ibank(idmin)=0
+ jbank(idmin)=0
+ endif
+ denep=bene(idmin)-econf
+ call replace_bvar(idmin,n)
+crc Update dij
+ do i1=1,nbank
+ if (i1.ne.idmin) then
+ dij(i1,idmin)=l_diff(i1)
+ dij(idmin,i1)=l_diff(i1)
+ endif
+ enddo
+ chacc='c'
+ iaccn=idmin
+ nstatnx(movernx(n),2)=nstatnx(movernx(n),2)+1
+ if(idmin.eq.ibmax) call find_max
+ endif
+ else
+c got new conformation
+ del_ene=0.0d0
+ if(ebmax-ebmin.gt.del_ene) then
+ denep=ebmax-econf
+ call replace_bvar(ibmax,n)
+crc Update dij
+ do i1=1,nbank
+ if (i1.ne.ibmax) then
+ dij(i1,ibmax)=l_diff(i1)
+ dij(ibmax,i1)=l_diff(i1)
+ endif
+ enddo
+ chacc='f'
+ iaccn=ibmax
+ nstatnx(movernx(n),3)=nstatnx(movernx(n),3)+1
+ ibank(ibmax)=0
+ jbank(ibmax)=0
+ call find_max
+ else
+ call replace_bvar(ibmax,n)
+ ibank(ibmax)=0
+ jbank(ibmax)=0
+ call find_max
+ endif
+ endif
+cccccccccccccccccccccccccccccccccccccccccccc
+ if (iaccn.eq.0) then
+ if (iref.eq.0) then
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',econf,' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9)
+ else
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5
+ & ,a5,0pf4.1,a5,f3.0)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',econf,' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & ' rms ',rmsn(n),' %NC ',pncn(n)*100
+ endif
+ else
+ if (iref.eq.0) then
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,
+ & 1x,a1,i4,0pf8.2,0pf9.1)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',econf,' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & chacc,iaccn,difmin,denep
+ else
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,a5,
+ & 0pf4.1,a5,f3.0,1x,a1,i4,0pf8.2,0pf9.1)')
+ & indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',econf,' mv ',
+ & indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),
+ & ' rms ',rmsn(n),' %NC ',pncn(n)*100,
+ & chacc,iaccn,difmin,denep
+ endif
+ endif
+
+ do i=1,nbank
+ jbank(i)=1
+ enddo
+
+ return
+ end
+c-----------------------------------------
+ subroutine refresh_bank_worker_tmscore(var)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.BANK'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'mpif.h'
+ integer muster(mpi_status_size)
+ double precision var(maxvar)
+ double precision dihang_l(mxang,maxres,mxch)
+ double precision l_diff(mxio)
+
+ call mpi_recv(bvar,mxang*maxres*mxch*nbank,mpi_double_precision,
+ * 0,idreal,CG_COMM,muster,ierr)
+
+ call var_to_geom(nvar,var)
+ do j=2,nres-1
+ dihang_l(1,j,1)=theta(j+1)
+ dihang_l(2,j,1)=phi(j+2)
+ dihang_l(3,j,1)=alph(j)
+ dihang_l(4,j,1)=omeg(j)
+ enddo
+
+ difmin=9.d9
+ do m=1,nbank
+ call get_diff12(dihang_l,bvar(1,1,1,m),l_diff(m))
+ if(l_diff(m).lt.difmin) then
+ difmin=l_diff(m)
+ idmin=m
+ endif
+ enddo
+
+ tm_score=.false.
+ call get_diff12(dihang_l,bvar(1,1,1,idmin),a_diff)
+ tm_score=.true.
+
+cd write(iout,*) idmin,l_diff(idmin),a_diff
+ call mpi_send(idmin,1,mpi_integer,0,idint,CG_COMM,
+ * ierr)
+ call mpi_send(l_diff,nbank,mpi_double_precision,
+ * 0,idreal,CG_COMM,ierr)
+
+ return
+ end
+c------------------------------------------------
+ subroutine print_mv_stat
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+
+ do i=0,mxmv
+ if(nstatnx(i,1).ne.0) then
+ if (i.le.9) then
+ write(iout,'(a4,i1,a7,i4,a7,i4,a5,i4,a5,f5.1)')
+ & '## N',i,' total=',nstatnx(i,1),
+ & ' close=',nstatnx(i,2),' far=',nstatnx(i,3),
+ & ' %acc',(nstatnx(i,2)+nstatnx(i,3))*100.0/nstatnx(i,1)
+ else
+ write(iout,'(a3,i2,a7,i4,a7,i4,a5,i4,a5,f5.1)')
+ & '##N',i,' total=',nstatnx(i,1),
+ & ' close=',nstatnx(i,2),' far=',nstatnx(i,3),
+ & ' %acc',(nstatnx(i,2)+nstatnx(i,3))*100.0/nstatnx(i,1)
+ endif
+ else
+ if (i.le.9) then
+ write(iout,'(a4,i1,a7,i4,a7,i4,a5,i4,a5,f5.1)')
+ & '## N',i,' total=',nstatnx(i,1),
+ & ' close=',nstatnx(i,2),' far=',nstatnx(i,3),
+ & ' %acc',0.0
+ else
+ write(iout,'(a3,i2,a7,i4,a7,i4,a5,i4,a5,f5.1)')
+ & '##N',i,' total=',nstatnx(i,1),
+ & ' close=',nstatnx(i,2),' far=',nstatnx(i,3),
+ & ' %acc',0.0
+ endif
+ endif
+ enddo
+ call flush(iout)
+ return
+ end
+#endif
--- /dev/null
+ subroutine cartder
+***********************************************************************
+* This subroutine calculates the derivatives of the consecutive virtual
+* bond vectors and the SC vectors in the virtual-bond angles theta and
+* virtual-torsional angles phi, as well as the derivatives of SC vectors
+* in the angles alpha and omega, describing the location of a side chain
+* in its local coordinate system.
+*
+* The derivatives are stored in the following arrays:
+*
+* DDCDV - the derivatives of virtual-bond vectors DC in theta and phi.
+* The structure is as follows:
+*
+* dDC(x,2)/dT(3),...,dDC(z,2)/dT(3),0, 0, 0
+* dDC(x,3)/dT(4),...,dDC(z,3)/dT(4),dDC(x,3)/dP(4),dDC(y,4)/dP(4),dDC(z,4)/dP(4)
+* . . . . . . . . . . . . . . . . . .
+* dDC(x,N-1)/dT(4),...,dDC(z,N-1)/dT(4),dDC(x,N-1)/dP(4),dDC(y,N-1)/dP(4),dDC(z,N-1)/dP(4)
+* .
+* .
+* .
+* dDC(x,N-1)/dT(N),...,dDC(z,N-1)/dT(N),dDC(x,N-1)/dP(N),dDC(y,N-1)/dP(N),dDC(z,N-1)/dP(N)
+*
+* DXDV - the derivatives of the side-chain vectors in theta and phi.
+* The structure is same as above.
+*
+* DCDS - the derivatives of the side chain vectors in the local spherical
+* andgles alph and omega:
+*
+* dX(x,2)/dA(2),dX(y,2)/dA(2),dX(z,2)/dA(2),dX(x,2)/dO(2),dX(y,2)/dO(2),dX(z,2)/dO(2)
+* dX(x,3)/dA(3),dX(y,3)/dA(3),dX(z,3)/dA(3),dX(x,3)/dO(3),dX(y,3)/dO(3),dX(z,3)/dO(3)
+* .
+* .
+* .
+* dX(x,N-1)/dA(N-1),dX(y,N-1)/dA(N-1),dX(z,N-1)/dA(N-1),dX(x,N-1)/dO(N-1),dX(y,N-1)/dO(N-1),dX(z,N-1)/dO(N-1)
+*
+* Version of March '95, based on an early version of November '91.
+*
+***********************************************************************
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ dimension drt(3,3,maxres),rdt(3,3,maxres),dp(3,3),temp(3,3),
+ & fromto(3,3,maxdim),prordt(3,3,maxres),prodrt(3,3,maxres)
+ dimension xx(3),xx1(3)
+c common /przechowalnia/ fromto
+* get the position of the jth ijth fragment of the chain coordinate system
+* in the fromto array.
+ indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
+*
+* calculate the derivatives of transformation matrix elements in theta
+*
+ do i=1,nres-2
+ rdt(1,1,i)=-rt(1,2,i)
+ rdt(1,2,i)= rt(1,1,i)
+ rdt(1,3,i)= 0.0d0
+ rdt(2,1,i)=-rt(2,2,i)
+ rdt(2,2,i)= rt(2,1,i)
+ rdt(2,3,i)= 0.0d0
+ rdt(3,1,i)=-rt(3,2,i)
+ rdt(3,2,i)= rt(3,1,i)
+ rdt(3,3,i)= 0.0d0
+ enddo
+*
+* derivatives in phi
+*
+ do i=2,nres-2
+ drt(1,1,i)= 0.0d0
+ drt(1,2,i)= 0.0d0
+ drt(1,3,i)= 0.0d0
+ drt(2,1,i)= rt(3,1,i)
+ drt(2,2,i)= rt(3,2,i)
+ drt(2,3,i)= rt(3,3,i)
+ drt(3,1,i)=-rt(2,1,i)
+ drt(3,2,i)=-rt(2,2,i)
+ drt(3,3,i)=-rt(2,3,i)
+ enddo
+*
+* generate the matrix products of type r(i)t(i)...r(j)t(j)
+*
+ do i=2,nres-2
+ ind=indmat(i,i+1)
+ do k=1,3
+ do l=1,3
+ temp(k,l)=rt(k,l,i)
+ enddo
+ enddo
+ do k=1,3
+ do l=1,3
+ fromto(k,l,ind)=temp(k,l)
+ enddo
+ enddo
+ do j=i+1,nres-2
+ ind=indmat(i,j+1)
+ do k=1,3
+ do l=1,3
+ dpkl=0.0d0
+ do m=1,3
+ dpkl=dpkl+temp(k,m)*rt(m,l,j)
+ enddo
+ dp(k,l)=dpkl
+ fromto(k,l,ind)=dpkl
+ enddo
+ enddo
+ do k=1,3
+ do l=1,3
+ temp(k,l)=dp(k,l)
+ enddo
+ enddo
+ enddo
+ enddo
+*
+* Calculate derivatives.
+*
+ ind1=0
+ do i=1,nres-2
+ ind1=ind1+1
+*
+* Derivatives of DC(i+1) in theta(i+2)
+*
+ do j=1,3
+ do k=1,2
+ dpjk=0.0D0
+ do l=1,3
+ dpjk=dpjk+prod(j,l,i)*rdt(l,k,i)
+ enddo
+ dp(j,k)=dpjk
+ prordt(j,k,i)=dp(j,k)
+ enddo
+ dp(j,3)=0.0D0
+ dcdv(j,ind1)=vbld(i+1)*dp(j,1)
+ enddo
+*
+* Derivatives of SC(i+1) in theta(i+2)
+*
+ xx1(1)=-0.5D0*xloc(2,i+1)
+ xx1(2)= 0.5D0*xloc(1,i+1)
+ do j=1,3
+ xj=0.0D0
+ do k=1,2
+ xj=xj+r(j,k,i)*xx1(k)
+ enddo
+ xx(j)=xj
+ enddo
+ do j=1,3
+ rj=0.0D0
+ do k=1,3
+ rj=rj+prod(j,k,i)*xx(k)
+ enddo
+ dxdv(j,ind1)=rj
+ enddo
+*
+* Derivatives of SC(i+1) in theta(i+3). The have to be handled differently
+* than the other off-diagonal derivatives.
+*
+ do j=1,3
+ dxoiij=0.0D0
+ do k=1,3
+ dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
+ enddo
+ dxdv(j,ind1+1)=dxoiij
+ enddo
+cd print *,ind1+1,(dxdv(j,ind1+1),j=1,3)
+*
+* Derivatives of DC(i+1) in phi(i+2)
+*
+ do j=1,3
+ do k=1,3
+ dpjk=0.0
+ do l=2,3
+ dpjk=dpjk+prod(j,l,i)*drt(l,k,i)
+ enddo
+ dp(j,k)=dpjk
+ prodrt(j,k,i)=dp(j,k)
+ enddo
+ dcdv(j+3,ind1)=vbld(i+1)*dp(j,1)
+ enddo
+*
+* Derivatives of SC(i+1) in phi(i+2)
+*
+ xx(1)= 0.0D0
+ xx(3)= xloc(2,i+1)*r(2,2,i)+xloc(3,i+1)*r(2,3,i)
+ xx(2)=-xloc(2,i+1)*r(3,2,i)-xloc(3,i+1)*r(3,3,i)
+ do j=1,3
+ rj=0.0D0
+ do k=2,3
+ rj=rj+prod(j,k,i)*xx(k)
+ enddo
+ dxdv(j+3,ind1)=-rj
+ enddo
+*
+* Derivatives of SC(i+1) in phi(i+3).
+*
+ do j=1,3
+ dxoiij=0.0D0
+ do k=1,3
+ dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
+ enddo
+ dxdv(j+3,ind1+1)=dxoiij
+ enddo
+*
+* Calculate the derivatives of DC(i+1) and SC(i+1) in theta(i+3) thru
+* theta(nres) and phi(i+3) thru phi(nres).
+*
+ do j=i+1,nres-2
+ ind1=ind1+1
+ ind=indmat(i+1,j+1)
+cd print *,'i=',i,' j=',j,' ind=',ind,' ind1=',ind1
+ do k=1,3
+ do l=1,3
+ tempkl=0.0D0
+ do m=1,2
+ tempkl=tempkl+prordt(k,m,i)*fromto(m,l,ind)
+ enddo
+ temp(k,l)=tempkl
+ enddo
+ enddo
+cd print '(9f8.3)',((fromto(k,l,ind),l=1,3),k=1,3)
+cd print '(9f8.3)',((prod(k,l,i),l=1,3),k=1,3)
+cd print '(9f8.3)',((temp(k,l),l=1,3),k=1,3)
+* Derivatives of virtual-bond vectors in theta
+ do k=1,3
+ dcdv(k,ind1)=vbld(i+1)*temp(k,1)
+ enddo
+cd print '(3f8.3)',(dcdv(k,ind1),k=1,3)
+* Derivatives of SC vectors in theta
+ do k=1,3
+ dxoijk=0.0D0
+ do l=1,3
+ dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
+ enddo
+ dxdv(k,ind1+1)=dxoijk
+ enddo
+*
+*--- Calculate the derivatives in phi
+*
+ do k=1,3
+ do l=1,3
+ tempkl=0.0D0
+ do m=1,3
+ tempkl=tempkl+prodrt(k,m,i)*fromto(m,l,ind)
+ enddo
+ temp(k,l)=tempkl
+ enddo
+ enddo
+ do k=1,3
+ dcdv(k+3,ind1)=vbld(i+1)*temp(k,1)
+ enddo
+ do k=1,3
+ dxoijk=0.0D0
+ do l=1,3
+ dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
+ enddo
+ dxdv(k+3,ind1+1)=dxoijk
+ enddo
+ enddo
+ enddo
+*
+* Derivatives in alpha and omega:
+*
+ do i=2,nres-1
+c dsci=dsc(itype(i))
+ dsci=vbld(i+nres)
+#ifdef OSF
+ alphi=alph(i)
+ omegi=omeg(i)
+ if(alphi.ne.alphi) alphi=100.0
+ if(omegi.ne.omegi) omegi=-100.0
+#else
+ alphi=alph(i)
+ omegi=omeg(i)
+#endif
+cd print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi
+ cosalphi=dcos(alphi)
+ sinalphi=dsin(alphi)
+ cosomegi=dcos(omegi)
+ sinomegi=dsin(omegi)
+ temp(1,1)=-dsci*sinalphi
+ temp(2,1)= dsci*cosalphi*cosomegi
+ temp(3,1)=-dsci*cosalphi*sinomegi
+ temp(1,2)=0.0D0
+ temp(2,2)=-dsci*sinalphi*sinomegi
+ temp(3,2)=-dsci*sinalphi*cosomegi
+ theta2=pi-0.5D0*theta(i+1)
+ cost2=dcos(theta2)
+ sint2=dsin(theta2)
+ jjj=0
+cd print *,((temp(l,k),l=1,3),k=1,2)
+ do j=1,2
+ xp=temp(1,j)
+ yp=temp(2,j)
+ xxp= xp*cost2+yp*sint2
+ yyp=-xp*sint2+yp*cost2
+ zzp=temp(3,j)
+ xx(1)=xxp
+ xx(2)=yyp*r(2,2,i-1)+zzp*r(2,3,i-1)
+ xx(3)=yyp*r(3,2,i-1)+zzp*r(3,3,i-1)
+ do k=1,3
+ dj=0.0D0
+ do l=1,3
+ dj=dj+prod(k,l,i-1)*xx(l)
+ enddo
+ dxds(jjj+k,i)=dj
+ enddo
+ jjj=jjj+3
+ enddo
+ enddo
+ return
+ end
+
--- /dev/null
+ subroutine cartprint
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ write (iout,100)
+ do i=1,nres
+ write (iout,110) restyp(itype(i)),i,c(1,i),c(2,i),
+ & c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i)
+ enddo
+ 100 format (//' alpha-carbon coordinates ',
+ & ' centroid coordinates'/
+ 1 ' ', 6X,'X',11X,'Y',11X,'Z',
+ & 10X,'X',11X,'Y',11X,'Z')
+ 110 format (a,'(',i3,')',6f12.5)
+ return
+ end
--- /dev/null
+ subroutine chainbuild
+C
+C Build the virtual polypeptide chain. Side-chain centroids are moveable.
+C As of 2/17/95.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn = .false.
+C
+C Define the origin and orientation of the coordinate system and locate the
+C first three CA's and SC(2).
+C
+ call orig_frame
+*
+* Build the alpha-carbon chain.
+*
+ do i=4,nres
+ call locate_next_res(i)
+ enddo
+C
+C First and last SC must coincide with the corresponding CA.
+C
+ do j=1,3
+ dc(j,nres+1)=0.0D0
+ dc_norm(j,nres+1)=0.0D0
+ dc(j,nres+nres)=0.0D0
+ dc_norm(j,nres+nres)=0.0D0
+ c(j,nres+1)=c(j,1)
+ c(j,nres+nres)=c(j,nres)
+ enddo
+*
+* Temporary diagnosis
+*
+ if (lprn) then
+
+ call cartprint
+ write (iout,'(/a)') 'Recalculated internal coordinates'
+ do i=2,nres-1
+ do j=1,3
+ c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1))
+ enddo
+ be=0.0D0
+ if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i)
+ be1=rad2deg*beta(nres+i,i,maxres2,i+1)
+ alfai=0.0D0
+ if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
+ write (iout,1212) restyp(itype(i)),i,dist(i-1,i),
+ & alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,maxres2),be1
+ enddo
+ 1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
+
+ endif
+
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine orig_frame
+C
+C Define the origin and orientation of the coordinate system and locate
+C the first three atoms.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ cost=dcos(theta(3))
+ sint=dsin(theta(3))
+ t(1,1,1)=-cost
+ t(1,2,1)=-sint
+ t(1,3,1)= 0.0D0
+ t(2,1,1)=-sint
+ t(2,2,1)= cost
+ t(2,3,1)= 0.0D0
+ t(3,1,1)= 0.0D0
+ t(3,2,1)= 0.0D0
+ t(3,3,1)= 1.0D0
+ r(1,1,1)= 1.0D0
+ r(1,2,1)= 0.0D0
+ r(1,3,1)= 0.0D0
+ r(2,1,1)= 0.0D0
+ r(2,2,1)= 1.0D0
+ r(2,3,1)= 0.0D0
+ r(3,1,1)= 0.0D0
+ r(3,2,1)= 0.0D0
+ r(3,3,1)= 1.0D0
+ do i=1,3
+ do j=1,3
+ rt(i,j,1)=t(i,j,1)
+ enddo
+ enddo
+ do i=1,3
+ do j=1,3
+ prod(i,j,1)=0.0D0
+ prod(i,j,2)=t(i,j,1)
+ enddo
+ prod(i,i,1)=1.0D0
+ enddo
+ c(1,1)=0.0D0
+ c(2,1)=0.0D0
+ c(3,1)=0.0D0
+ c(1,2)=vbld(2)
+ c(2,2)=0.0D0
+ c(3,2)=0.0D0
+ dc(1,0)=0.0d0
+ dc(2,0)=0.0D0
+ dc(3,0)=0.0D0
+ dc(1,1)=vbld(2)
+ dc(2,1)=0.0D0
+ dc(3,1)=0.0D0
+ dc_norm(1,0)=0.0D0
+ dc_norm(2,0)=0.0D0
+ dc_norm(3,0)=0.0D0
+ dc_norm(1,1)=1.0D0
+ dc_norm(2,1)=0.0D0
+ dc_norm(3,1)=0.0D0
+ do j=1,3
+ dc_norm(j,2)=prod(j,1,2)
+ dc(j,2)=vbld(3)*prod(j,1,2)
+ c(j,3)=c(j,2)+dc(j,2)
+ enddo
+ call locate_side_chain(2)
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine locate_next_res(i)
+C
+C Locate CA(i) and SC(i-1)
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+C
+C Define the rotation matrices corresponding to CA(i)
+C
+#ifdef OSF
+ theti=theta(i)
+ if (theti.ne.theti) theti=100.0
+ phii=phi(i)
+ if (phii.ne.phii) phii=180.0
+#else
+ theti=theta(i)
+ phii=phi(i)
+#endif
+ cost=dcos(theti)
+ sint=dsin(theti)
+ cosphi=dcos(phii)
+ sinphi=dsin(phii)
+* Define the matrices of the rotation about the virtual-bond valence angles
+* theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this
+* program), R(i,j,k), and, the cumulative matrices of rotation RT
+ t(1,1,i-2)=-cost
+ t(1,2,i-2)=-sint
+ t(1,3,i-2)= 0.0D0
+ t(2,1,i-2)=-sint
+ t(2,2,i-2)= cost
+ t(2,3,i-2)= 0.0D0
+ t(3,1,i-2)= 0.0D0
+ t(3,2,i-2)= 0.0D0
+ t(3,3,i-2)= 1.0D0
+ r(1,1,i-2)= 1.0D0
+ r(1,2,i-2)= 0.0D0
+ r(1,3,i-2)= 0.0D0
+ r(2,1,i-2)= 0.0D0
+ r(2,2,i-2)=-cosphi
+ r(2,3,i-2)= sinphi
+ r(3,1,i-2)= 0.0D0
+ r(3,2,i-2)= sinphi
+ r(3,3,i-2)= cosphi
+ rt(1,1,i-2)=-cost
+ rt(1,2,i-2)=-sint
+ rt(1,3,i-2)=0.0D0
+ rt(2,1,i-2)=sint*cosphi
+ rt(2,2,i-2)=-cost*cosphi
+ rt(2,3,i-2)=sinphi
+ rt(3,1,i-2)=-sint*sinphi
+ rt(3,2,i-2)=cost*sinphi
+ rt(3,3,i-2)=cosphi
+ call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1))
+ do j=1,3
+ dc_norm(j,i-1)=prod(j,1,i-1)
+ dc(j,i-1)=vbld(i)*prod(j,1,i-1)
+ c(j,i)=c(j,i-1)+dc(j,i-1)
+ enddo
+cd print '(2i3,2(3f10.5,5x))', i-1,i,(dc(j,i-1),j=1,3),(c(j,i),j=1,3)
+C
+C Now calculate the coordinates of SC(i-1)
+C
+ call locate_side_chain(i-1)
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine locate_side_chain(i)
+C
+C Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i).
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ dimension xx(3)
+
+c dsci=dsc(itype(i))
+c dsci_inv=dsc_inv(itype(i))
+ dsci=vbld(i+nres)
+ dsci_inv=vbld_inv(i+nres)
+#ifdef OSF
+ alphi=alph(i)
+ omegi=omeg(i)
+ if (alphi.ne.alphi) alphi=100.0
+ if (omegi.ne.omegi) omegi=-100.0
+#else
+ alphi=alph(i)
+ omegi=omeg(i)
+#endif
+ cosalphi=dcos(alphi)
+ sinalphi=dsin(alphi)
+ cosomegi=dcos(omegi)
+ sinomegi=dsin(omegi)
+ xp= dsci*cosalphi
+ yp= dsci*sinalphi*cosomegi
+ zp=-dsci*sinalphi*sinomegi
+* Now we have to rotate the coordinate system by 180-theta(i)/2 so as to get its
+* X-axis aligned with the vector DC(*,i)
+ theta2=pi-0.5D0*theta(i+1)
+ cost2=dcos(theta2)
+ sint2=dsin(theta2)
+ xx(1)= xp*cost2+yp*sint2
+ xx(2)=-xp*sint2+yp*cost2
+ xx(3)= zp
+cd print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i)),i,
+cd & xp,yp,zp,(xx(k),k=1,3)
+ do j=1,3
+ xloc(j,i)=xx(j)
+ enddo
+* Bring the SC vectors to the common coordinate system.
+ xx(1)=xloc(1,i)
+ xx(2)=xloc(2,i)*r(2,2,i-1)+xloc(3,i)*r(2,3,i-1)
+ xx(3)=xloc(2,i)*r(3,2,i-1)+xloc(3,i)*r(3,3,i-1)
+ do j=1,3
+ xrot(j,i)=xx(j)
+ enddo
+ do j=1,3
+ rj=0.0D0
+ do k=1,3
+ rj=rj+prod(j,k,i-1)*xx(k)
+ enddo
+ dc(j,nres+i)=rj
+ dc_norm(j,nres+i)=rj*dsci_inv
+ c(j,nres+i)=c(j,i)+rj
+ enddo
+ return
+ end
--- /dev/null
+ subroutine check_cartgrad
+C Check the gradient of Cartesian coordinates in internal coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.DERIV'
+ dimension temp(6,maxres),xx(3),gg(3)
+ indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
+*
+* Check the gradient of the virtual-bond and SC vectors in the internal
+* coordinates.
+*
+ aincr=1.0d-7
+ aincr2=5.0d-8
+ call cartder
+ write (iout,'(a)') '**************** dx/dalpha'
+ write (iout,'(a)')
+ do i=2,nres-1
+ alphi=alph(i)
+ alph(i)=alph(i)+aincr
+ do k=1,3
+ temp(k,i)=dc(k,nres+i)
+ enddo
+ call chainbuild
+ do k=1,3
+ gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
+ xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
+ enddo
+ write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
+ & i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ alph(i)=alphi
+ call chainbuild
+ enddo
+ write (iout,'(a)')
+ write (iout,'(a)') '**************** dx/domega'
+ write (iout,'(a)')
+ do i=2,nres-1
+ omegi=omeg(i)
+ omeg(i)=omeg(i)+aincr
+ do k=1,3
+ temp(k,i)=dc(k,nres+i)
+ enddo
+ call chainbuild
+ do k=1,3
+ gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
+ xx(k)=dabs((gg(k)-dxds(k+3,i))/
+ & (aincr*dabs(dxds(k+3,i))+aincr))
+ enddo
+ write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
+ & i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ omeg(i)=omegi
+ call chainbuild
+ enddo
+ write (iout,'(a)')
+ write (iout,'(a)') '**************** dx/dtheta'
+ write (iout,'(a)')
+ do i=3,nres
+ theti=theta(i)
+ theta(i)=theta(i)+aincr
+ do j=i-1,nres-1
+ do k=1,3
+ temp(k,j)=dc(k,nres+j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i-1,nres-1
+ ii = indmat(i-2,j)
+c print *,'i=',i-2,' j=',j-1,' ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dxdv(k,ii))/
+ & (aincr*dabs(dxdv(k,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
+ write(iout,'(a)')
+ enddo
+ write (iout,'(a)')
+ theta(i)=theti
+ call chainbuild
+ enddo
+ write (iout,'(a)') '***************** dx/dphi'
+ write (iout,'(a)')
+ do i=4,nres
+ phi(i)=phi(i)+aincr
+ do j=i-1,nres-1
+ do k=1,3
+ temp(k,j)=dc(k,nres+j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i-1,nres-1
+ ii = indmat(i-2,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dxdv(k+3,ii))/
+ & (aincr*dabs(dxdv(k+3,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
+ write(iout,'(a)')
+ enddo
+ phi(i)=phi(i)-aincr
+ call chainbuild
+ enddo
+ write (iout,'(a)') '****************** ddc/dtheta'
+ do i=1,nres-2
+ thet=theta(i+2)
+ theta(i+2)=thet+aincr
+ do j=i,nres
+ do k=1,3
+ temp(k,j)=dc(k,j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i+1,nres-1
+ ii = indmat(i,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dcdv(k,ii))/
+ & (aincr*dabs(dcdv(k,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ enddo
+ do j=1,nres
+ do k=1,3
+ dc(k,j)=temp(k,j)
+ enddo
+ enddo
+ theta(i+2)=thet
+ enddo
+ write (iout,'(a)') '******************* ddc/dphi'
+ do i=1,nres-3
+ phii=phi(i+3)
+ phi(i+3)=phii+aincr
+ do j=1,nres
+ do k=1,3
+ temp(k,j)=dc(k,j)
+ enddo
+ enddo
+ call chainbuild
+ do j=i+2,nres-1
+ ii = indmat(i+1,j)
+c print *,'ii=',ii
+ do k=1,3
+ gg(k)=(dc(k,j)-temp(k,j))/aincr
+ xx(k)=dabs((gg(k)-dcdv(k+3,ii))/
+ & (aincr*dabs(dcdv(k+3,ii))+aincr))
+ enddo
+ write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
+ & i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
+ write (iout,'(a)')
+ enddo
+ do j=1,nres
+ do k=1,3
+ dc(k,j)=temp(k,j)
+ enddo
+ enddo
+ phi(i+3)=phii
+ enddo
+ return
+ end
+C----------------------------------------------------------------------------
+ subroutine check_ecart
+C Check the gradient of the energy in Cartesian coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ common /srutu/ icall
+ dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
+ dimension grad_s(6,maxres)
+ double precision energia(0:n_ene),energia1(0:n_ene)
+ integer uiparm(1)
+ double precision urparm(1)
+ external fdum
+ icg=1
+ nf=0
+ nfl=0
+ call zerograd
+ aincr=1.0D-7
+ print '(a)','CG processor',me,' calling CHECK_CART.'
+ nf=0
+ icall=0
+ call geom_to_var(nvar,x)
+ call etotal(energia(0))
+ etot=energia(0)
+ call enerprint(energia(0))
+ call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
+ icall =1
+ do i=1,nres
+ write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ enddo
+ do i=1,nres
+ do j=1,3
+ grad_s(j,i)=gradc(j,i,icg)
+ grad_s(j+3,i)=gradx(j,i,icg)
+ enddo
+ enddo
+ call flush(iout)
+ write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
+ do i=1,nres
+ do j=1,3
+ xx(j)=c(j,i+nres)
+ ddc(j)=dc(j,i)
+ ddx(j)=dc(j,i+nres)
+ enddo
+ do j=1,3
+ dc(j,i)=dc(j,i)+aincr
+ do k=i+1,nres
+ c(j,k)=c(j,k)+aincr
+ c(j,k+nres)=c(j,k+nres)+aincr
+ enddo
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ ggg(j)=(etot1-etot)/aincr
+ dc(j,i)=ddc(j)
+ do k=i+1,nres
+ c(j,k)=c(j,k)-aincr
+ c(j,k+nres)=c(j,k+nres)-aincr
+ enddo
+ enddo
+ do j=1,3
+ c(j,i+nres)=c(j,i+nres)+aincr
+ dc(j,i+nres)=dc(j,i+nres)+aincr
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ ggg(j+3)=(etot1-etot)/aincr
+ c(j,i+nres)=xx(j)
+ dc(j,i+nres)=ddx(j)
+ enddo
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6)
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine check_ecartint
+C Check the gradient of the energy in Cartesian coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.MD_'
+ include 'COMMON.LOCAL'
+ include 'COMMON.SPLITELE'
+ common /srutu/ icall
+ dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
+ & g(maxvar)
+ dimension dcnorm_safe(3),dxnorm_safe(3)
+ dimension grad_s(6,0:maxres),grad_s1(6,0:maxres)
+ double precision phi_temp(maxres),theta_temp(maxres),
+ & alph_temp(maxres),omeg_temp(maxres)
+ double precision energia(0:n_ene),energia1(0:n_ene)
+ integer uiparm(1)
+ double precision urparm(1)
+ external fdum
+ r_cut=2.0d0
+ rlambd=0.3d0
+ icg=1
+ nf=0
+ nfl=0
+ call intout
+c call intcartderiv
+c call checkintcartgrad
+ call zerograd
+ aincr=1.0D-5
+ write(iout,*) 'Calling CHECK_ECARTINT.'
+ nf=0
+ icall=0
+ call geom_to_var(nvar,x)
+ if (.not.split_ene) then
+ call etotal(energia(0))
+ etot=energia(0)
+ call enerprint(energia(0))
+ call flush(iout)
+ write (iout,*) "enter cartgrad"
+ call flush(iout)
+ call cartgrad
+ write (iout,*) "exit cartgrad"
+ call flush(iout)
+ icall =1
+ do i=1,nres
+ write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ enddo
+ do j=1,3
+ grad_s(j,0)=gcart(j,0)
+ enddo
+ do i=1,nres
+ do j=1,3
+ grad_s(j,i)=gcart(j,i)
+ grad_s(j+3,i)=gxcart(j,i)
+ enddo
+ enddo
+ else
+!- split gradient check
+ write (iout,*) "split_ene not supported"
+c call zerograd
+c call etotal_long(energia(0))
+c call enerprint(energia(0))
+c call flush(iout)
+c write (iout,*) "enter cartgrad"
+c call flush(iout)
+c call cartgrad
+c write (iout,*) "exit cartgrad"
+c call flush(iout)
+c icall =1
+c write (iout,*) "longrange grad"
+c do i=1,nres
+c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+c & (gxcart(j,i),j=1,3)
+c enddo
+c do j=1,3
+c grad_s(j,0)=gcart(j,0)
+c enddo
+c do i=1,nres
+c do j=1,3
+c grad_s(j,i)=gcart(j,i)
+c grad_s(j+3,i)=gxcart(j,i)
+c enddo
+c enddo
+c call zerograd
+c call etotal_short(energia(0))
+c call enerprint(energia(0))
+c call flush(iout)
+c write (iout,*) "enter cartgrad"
+c call flush(iout)
+c call cartgrad
+c write (iout,*) "exit cartgrad"
+c call flush(iout)
+c icall =1
+c write (iout,*) "shortrange grad"
+c do i=1,nres
+c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+c & (gxcart(j,i),j=1,3)
+c enddo
+c do j=1,3
+c grad_s1(j,0)=gcart(j,0)
+c enddo
+c do i=1,nres
+c do j=1,3
+c grad_s1(j,i)=gcart(j,i)
+c grad_s1(j+3,i)=gxcart(j,i)
+c enddo
+c enddo
+ endif
+ write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
+ do i=0,nres
+ do j=1,3
+ xx(j)=c(j,i+nres)
+ ddc(j)=dc(j,i)
+ ddx(j)=dc(j,i+nres)
+ do k=1,3
+ dcnorm_safe(k)=dc_norm(k,i)
+ dxnorm_safe(k)=dc_norm(k,i+nres)
+ enddo
+ enddo
+ do j=1,3
+ dc(j,i)=ddc(j)+aincr
+ call chainbuild_cart
+#ifdef MPI
+c Broadcast the order to compute internal coordinates to the slaves.
+c if (nfgtasks.gt.1)
+c & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+c call int_from_cart1(.false.)
+ if (.not.split_ene) then
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ else
+!- split gradient
+c call etotal_long(energia1(0))
+c etot11=energia1(0)
+c call etotal_short(energia1(0))
+c etot12=energia1(0)
+c write (iout,*) "etot11",etot11," etot12",etot12
+ endif
+!- end split gradient
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
+ dc(j,i)=ddc(j)-aincr
+ call chainbuild_cart
+c call int_from_cart1(.false.)
+ if (.not.split_ene) then
+ call etotal(energia1(0))
+ etot2=energia1(0)
+ ggg(j)=(etot1-etot2)/(2*aincr)
+ else
+!- split gradient
+c call etotal_long(energia1(0))
+c etot21=energia1(0)
+c ggg(j)=(etot11-etot21)/(2*aincr)
+c call etotal_short(energia1(0))
+c etot22=energia1(0)
+c ggg1(j)=(etot12-etot22)/(2*aincr)
+!- end split gradient
+c write (iout,*) "etot21",etot21," etot22",etot22
+ endif
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
+ dc(j,i)=ddc(j)
+ call chainbuild_cart
+ enddo
+ do j=1,3
+ dc(j,i+nres)=ddx(j)+aincr
+ call chainbuild_cart
+c write (iout,*) "i",i," j",j," dxnorm+ and dxnorm"
+c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
+c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
+c write (iout,*) "dxnormnorm",dsqrt(
+c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
+c write (iout,*) "dxnormnormsafe",dsqrt(
+c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
+c write (iout,*)
+ if (.not.split_ene) then
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ else
+!- split gradient
+c call etotal_long(energia1(0))
+c etot11=energia1(0)
+c call etotal_short(energia1(0))
+c etot12=energia1(0)
+ endif
+!- end split gradient
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
+ dc(j,i+nres)=ddx(j)-aincr
+ call chainbuild_cart
+c write (iout,*) "i",i," j",j," dxnorm- and dxnorm"
+c write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
+c write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
+c write (iout,*)
+c write (iout,*) "dxnormnorm",dsqrt(
+c & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
+c write (iout,*) "dxnormnormsafe",dsqrt(
+c & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
+ if (.not.split_ene) then
+ call etotal(energia1(0))
+ etot2=energia1(0)
+ ggg(j+3)=(etot1-etot2)/(2*aincr)
+ else
+!- split gradient
+c call etotal_long(energia1(0))
+c etot21=energia1(0)
+c ggg(j+3)=(etot11-etot21)/(2*aincr)
+c call etotal_short(energia1(0))
+c etot22=energia1(0)
+c ggg1(j+3)=(etot12-etot22)/(2*aincr)
+!- end split gradient
+ endif
+c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
+ dc(j,i+nres)=ddx(j)
+ call chainbuild_cart
+ enddo
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6)
+ if (split_ene) then
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i),
+ & k=1,6)
+ write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)')
+ & i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6),
+ & ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6)
+ endif
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine int_from_cart1(lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer ierror
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ logical lprn
+ if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+#if defined(PARINT) && defined(MPI)
+ do i=iint_start,iint_end
+#else
+ do i=2,nres
+#endif
+ dnorm1=dist(i-1,i)
+ dnorm2=dist(i,i+1)
+ do j=1,3
+ c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
+ & +(c(j,i+1)-c(j,i))/dnorm2)
+ enddo
+ be=0.0D0
+ if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ omeg(i)=beta(nres+i,i,maxres2,i+1)
+ alph(i)=alpha(nres+i,i,maxres2)
+ theta(i+1)=alpha(i-1,i,i+1)
+ vbld(i)=dist(i-1,i)
+ vbld_inv(i)=1.0d0/vbld(i)
+ vbld(nres+i)=dist(nres+i,i)
+ if (itype(i).ne.10) then
+ vbld_inv(nres+i)=1.0d0/vbld(nres+i)
+ else
+ vbld_inv(nres+i)=0.0d0
+ endif
+ enddo
+#if defined(PARINT) && defined(MPI)
+ if (nfgtasks1.gt.1) then
+cd write(iout,*) "iint_start",iint_start," iint_count",
+cd & (iint_count(i),i=0,nfgtasks-1)," iint_displ",
+cd & (iint_displ(i),i=0,nfgtasks-1)
+cd write (iout,*) "Gather vbld backbone"
+cd call flush(iout)
+ time00=MPI_Wtime()
+ call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld_inv"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld side chain"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather vbld_inv side chain"
+cd call flush(iout)
+ call MPI_Allgatherv(vbld_inv(iint_start+nres),
+ & iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1),
+ & iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather theta"
+cd call flush(iout)
+ call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather phi"
+cd call flush(iout)
+ call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+#ifdef CRYST_SC
+cd write (iout,*) "Gather alph"
+cd call flush(iout)
+ call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+cd write (iout,*) "Gather omeg"
+cd call flush(iout)
+ call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+#endif
+ time_gather=time_gather+MPI_Wtime()-time00
+ endif
+#endif
+ do i=1,nres-1
+ do j=1,3
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ enddo
+ if (lprn) then
+ do i=2,nres
+ write (iout,1212) restyp(itype(i)),i,vbld(i),
+ &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
+ &rad2deg*alph(i),rad2deg*omeg(i)
+ enddo
+ endif
+ 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+#ifdef TIMING
+ time_intfcart=time_intfcart+MPI_Wtime()-time01
+#endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine check_eint
+C Check the gradient of energy in internal coordinates.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ common /srutu/ icall
+ dimension x(maxvar),gana(maxvar),gg(maxvar)
+ integer uiparm(1)
+ double precision urparm(1)
+ double precision energia(0:n_ene),energia1(0:n_ene),
+ & energia2(0:n_ene)
+ character*6 key
+ external fdum
+ call zerograd
+ aincr=1.0D-7
+ print '(a)','Calling CHECK_INT.'
+ nf=0
+ nfl=0
+ icg=1
+ call geom_to_var(nvar,x)
+ call var_to_geom(nvar,x)
+ call chainbuild
+ icall=1
+ print *,'ICG=',ICG
+ call etotal(energia(0))
+ etot = energia(0)
+ call enerprint(energia(0))
+ print *,'ICG=',ICG
+#ifdef MPL
+ if (MyID.ne.BossID) then
+ call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID)
+ nf=x(nvar+1)
+ nfl=x(nvar+2)
+ icg=x(nvar+3)
+ endif
+#endif
+ nf=1
+ nfl=3
+cd write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
+ call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
+cd write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
+ icall=1
+ do i=1,nvar
+ xi=x(i)
+ x(i)=xi-0.5D0*aincr
+ call var_to_geom(nvar,x)
+ call chainbuild
+ call etotal(energia1(0))
+ etot1=energia1(0)
+ x(i)=xi+0.5D0*aincr
+ call var_to_geom(nvar,x)
+ call chainbuild
+ call etotal(energia2(0))
+ etot2=energia2(0)
+ gg(i)=(etot2-etot1)/aincr
+ write (iout,*) i,etot1,etot2
+ x(i)=xi
+ enddo
+ write (iout,'(/2a)')' Variable Numerical Analytical',
+ & ' RelDiff*100% '
+ do i=1,nvar
+ if (i.le.nphi) then
+ ii=i
+ key = ' phi'
+ else if (i.le.nphi+ntheta) then
+ ii=i-nphi
+ key=' theta'
+ else if (i.le.nphi+ntheta+nside) then
+ ii=i-(nphi+ntheta)
+ key=' alpha'
+ else
+ ii=i-(nphi+ntheta+nside)
+ key=' omega'
+ endif
+ write (iout,'(i3,a,i3,3(1pd16.6))')
+ & i,key,ii,gg(i),gana(i),
+ & 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr)
+ enddo
+ return
+ end
--- /dev/null
+C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
+C 2 4 3232
+ subroutine cinfo
+ include 'COMMON.IOUNITS'
+ write(iout,*)'++++ Compile info ++++'
+ write(iout,*)'Version CSA and DFA only'
+ return
+ end
--- /dev/null
+#include <stdio.h>
+#include <sys/utsname.h>
+#include <sys/types.h>
+#include <time.h>
+#include <string.h>
+
+main()
+{
+FILE *in, *in1, *out;
+int i,j,k,iv1,iv2,iv3;
+char *p1,buf[500],buf1[500],buf2[100],buf3[100];
+struct utsname Name;
+time_t Tp;
+
+in=fopen("cinfo.f","r");
+out=fopen("cinfo.f.new","w");
+if (fgets(buf,498,in) != NULL)
+ fprintf(out,"C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C\n");
+if (fgets(buf,498,in) != NULL)
+ sscanf(&buf[1],"%d %d %d",&iv1,&iv2,&iv3);
+iv3++;
+fprintf(out,"C %d %d %d\n",iv1,iv2,iv3);
+fprintf(out," subroutine cinfo\n");
+fprintf(out," include 'COMMON.IOUNITS'\n");
+fprintf(out," write(iout,*)'++++ Compile info ++++'\n");
+fprintf(out," write(iout,*)'Version %d.%-d build %d'\n",iv1,iv2,iv3);
+uname(&Name);
+time(&Tp);
+system("whoami > tmptmp");
+in1=fopen("tmptmp","r");
+if (fscanf(in1,"%s",buf1) != EOF)
+{
+p1=ctime(&Tp);
+p1[strlen(p1)-1]='\0';
+fprintf(out," write(iout,*)'compiled %s'\n",p1);
+fprintf(out," write(iout,*)'compiled by %s@%s'\n",buf1,Name.nodename);
+fprintf(out," write(iout,*)'OS name: %s '\n",Name.sysname);
+fprintf(out," write(iout,*)'OS release: %s '\n",Name.release);
+fprintf(out," write(iout,*)'OS version:',\n");
+fprintf(out," & ' %s '\n",Name.version);
+fprintf(out," write(iout,*)'flags:'\n");
+}
+system("rm tmptmp");
+fclose(in1);
+in1=fopen("Makefile","r");
+while(fgets(buf,498,in1) != NULL)
+ {
+ if((p1=strchr(buf,'=')) != NULL && buf[0] != '#')
+ {
+ buf[strlen(buf)-1]='\0';
+ if(strlen(buf) > 49)
+ {
+ buf[47]='\0';
+ strcat(buf,"...");
+ }
+ else
+ {
+ while(buf[strlen(buf)-1]=='\\')
+ {
+ strcat(buf,"\\");
+ fprintf(out," write(iout,*)'%s'\n",buf);
+ if (fgets(buf,498,in1) != NULL)
+ buf[strlen(buf)-1]='\0';
+ if(strlen(buf) > 49)
+ {
+ buf[47]='\0';
+ strcat(buf,"...");
+ }
+ }
+ }
+
+ fprintf(out," write(iout,*)'%s'\n",buf);
+ }
+ }
+fprintf(out," write(iout,*)'++++ End of compile info ++++'\n");
+fprintf(out," return\n");
+fprintf(out," end\n");
+fclose(out);
+fclose(in1);
+fclose(in);
+system("mv cinfo.f.new cinfo.f");
+}
--- /dev/null
+ subroutine contact(lprint,ncont,icont,co)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ real*8 facont /1.569D0/ ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
+ integer ncont,icont(2,maxcont)
+ logical lprint
+ ncont=0
+ kkk=3
+ do i=nnt+kkk,nct
+ iti=itype(i)
+ do j=nnt,i-kkk
+ itj=itype(j)
+ if (ipot.ne.4) then
+c rcomp=sigmaii(iti,itj)+1.0D0
+ rcomp=facont*sigmaii(iti,itj)
+ else
+c rcomp=sigma(iti,itj)+1.0D0
+ rcomp=facont*sigma(iti,itj)
+ endif
+c rcomp=6.5D0
+c print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
+ if (dist(nres+i,nres+j).lt.rcomp) then
+ ncont=ncont+1
+ icont(1,ncont)=i
+ icont(2,ncont)=j
+ endif
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)') 'Contact map:'
+ do i=1,ncont
+ i1=icont(1,i)
+ i2=icont(2,i)
+ it1=itype(i1)
+ it2=itype(i2)
+ write (iout,'(i3,2x,a,i4,2x,a,i4)')
+ & i,restyp(it1),i1,restyp(it2),i2
+ enddo
+ endif
+ co = 0.0d0
+ do i=1,ncont
+ co = co + dfloat(iabs(icont(1,i)-icont(2,i)))
+ enddo
+ co = co / (nres*ncont)
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function contact_fract(ncont,ncont_ref,
+ & icont,icont_ref)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont)
+ nmatch=0
+c print *,'ncont=',ncont,' ncont_ref=',ncont_ref
+c write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref)
+c write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref)
+c write (iout,'(20i4)') (icont(1,i),i=1,ncont)
+c write (iout,'(20i4)') (icont(2,i),i=1,ncont)
+ do i=1,ncont
+ do j=1,ncont_ref
+ if (icont(1,i).eq.icont_ref(1,j) .and.
+ & icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1
+ enddo
+ enddo
+c print *,' nmatch=',nmatch
+c contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref))
+ contact_fract=dfloat(nmatch)/dfloat(ncont_ref)
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function contact_fract_nn(ncont,ncont_ref,
+ & icont,icont_ref)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont)
+ nmatch=0
+c print *,'ncont=',ncont,' ncont_ref=',ncont_ref
+c write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref)
+c write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref)
+c write (iout,'(20i4)') (icont(1,i),i=1,ncont)
+c write (iout,'(20i4)') (icont(2,i),i=1,ncont)
+ do i=1,ncont
+ do j=1,ncont_ref
+ if (icont(1,i).eq.icont_ref(1,j) .and.
+ & icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1
+ enddo
+ enddo
+c print *,' nmatch=',nmatch
+c contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref))
+ contact_fract_nn=dfloat(ncont-nmatch)/dfloat(ncont)
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine hairpin(lprint,nharp,iharp)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ integer ncont,icont(2,maxcont)
+ integer nharp,iharp(4,maxres/3)
+ logical lprint,not_done
+ real*8 rcomp /6.0d0/
+ ncont=0
+ kkk=0
+c print *,'nnt=',nnt,' nct=',nct
+ do i=nnt,nct-3
+ do k=1,3
+ c(k,2*nres+1)=0.5d0*(c(k,i)+c(k,i+1))
+ enddo
+ do j=i+2,nct-1
+ do k=1,3
+ c(k,2*nres+2)=0.5d0*(c(k,j)+c(k,j+1))
+ enddo
+ if (dist(2*nres+1,2*nres+2).lt.rcomp) then
+ ncont=ncont+1
+ icont(1,ncont)=i
+ icont(2,ncont)=j
+ endif
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)') 'PP contact map:'
+ do i=1,ncont
+ i1=icont(1,i)
+ i2=icont(2,i)
+ it1=itype(i1)
+ it2=itype(i2)
+ write (iout,'(i3,2x,a,i4,2x,a,i4)')
+ & i,restyp(it1),i1,restyp(it2),i2
+ enddo
+ endif
+c finding hairpins
+ nharp=0
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if (j1.eq.i1+2 .and. i1.gt.nnt .and. j1.lt.nct) then
+c write (iout,*) "found turn at ",i1,j1
+ ii1=i1
+ jj1=j1
+ not_done=.true.
+ do while (not_done)
+ i1=i1-1
+ j1=j1+1
+ do j=1,ncont
+ if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10
+ enddo
+ not_done=.false.
+ 10 continue
+c write (iout,*) i1,j1,not_done
+ enddo
+ i1=i1+1
+ j1=j1-1
+ if (j1-i1.gt.4) then
+ nharp=nharp+1
+ iharp(1,nharp)=i1
+ iharp(2,nharp)=j1
+ iharp(3,nharp)=ii1
+ iharp(4,nharp)=jj1
+c write (iout,*)'nharp',nharp,' iharp',(iharp(k,nharp),k=1,4)
+ endif
+ endif
+ enddo
+c do i=1,nharp
+c write (iout,*)'i',i,' iharp',(iharp(k,i),k=1,4)
+c enddo
+ if (lprint) then
+ write (iout,*) "Hairpins:"
+ do i=1,nharp
+ i1=iharp(1,i)
+ j1=iharp(2,i)
+ ii1=iharp(3,i)
+ jj1=iharp(4,i)
+ write (iout,*)
+ write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=i1,ii1)
+ write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=j1,jj1,-1)
+c do k=jj1,j1,-1
+c write (iout,'(a,i3,$)') restyp(itype(k)),k
+c enddo
+ enddo
+ endif
+ return
+ end
+c----------------------------------------------------------------------------
+
--- /dev/null
+ subroutine geom_to_var(n,x)
+C
+C Transfer the geometry parameters to the variable array.
+C The positions of variables are as follows:
+C 1. Virtual-bond torsional angles: 1 thru nres-3
+C 2. Virtual-bond valence angles: nres-2 thru 2*nres-5
+C 3. The polar angles alpha of local SC orientation: 2*nres-4 thru
+C 2*nres-4+nside
+C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1
+C thru 2*nre-4+2*nside
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ double precision x(n)
+cd print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
+ do i=4,nres
+ x(i-3)=phi(i)
+cd print *,i,i-3,phi(i)
+ enddo
+ if (n.eq.nphi) return
+ do i=3,nres
+ x(i-2+nphi)=theta(i)
+cd print *,i,i-2+nphi,theta(i)
+ enddo
+ if (n.eq.nphi+ntheta) return
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ x(ialph(i,1))=alph(i)
+ x(ialph(i,1)+nside)=omeg(i)
+cd print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i)
+ endif
+ enddo
+ return
+ end
+C--------------------------------------------------------------------
+ subroutine var_to_geom(n,x)
+C
+C Update geometry parameters according to the variable array.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.IOUNITS'
+ dimension x(n)
+ logical change,reduce
+ change=reduce(x)
+ if (n.gt.nphi+ntheta) then
+ do i=1,nside
+ ii=ialph(i,2)
+ alph(ii)=x(nphi+ntheta+i)
+ omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
+ enddo
+ endif
+ do i=4,nres
+ phi(i)=x(i-3)
+ enddo
+ if (n.eq.nphi) return
+ do i=3,nres
+ theta(i)=x(i-2+nphi)
+ if (theta(i).eq.pi) theta(i)=0.99d0*pi
+ x(i-2+nphi)=theta(i)
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
+ logical function convert_side(alphi,omegi)
+ implicit none
+ double precision alphi,omegi
+ double precision pinorm
+ include 'COMMON.GEO'
+ convert_side=.false.
+C Apply periodicity restrictions.
+ if (alphi.gt.pi) then
+ alphi=dwapi-alphi
+ omegi=pinorm(omegi+pi)
+ convert_side=.true.
+ endif
+ return
+ end
+c-------------------------------------------------------------------------
+ logical function reduce(x)
+C
+C Apply periodic restrictions to variables.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ logical zm,zmiana,convert_side
+ dimension x(nvar)
+ zmiana=.false.
+ do i=4,nres
+ x(i-3)=pinorm(x(i-3))
+ enddo
+ if (nvar.gt.nphi+ntheta) then
+ do i=1,nside
+ ii=nphi+ntheta+i
+ iii=ii+nside
+ x(ii)=thetnorm(x(ii))
+ x(iii)=pinorm(x(iii))
+C Apply periodic restrictions.
+ zm=convert_side(x(ii),x(iii))
+ zmiana=zmiana.or.zm
+ enddo
+ endif
+ if (nvar.eq.nphi) return
+ do i=3,nres
+ ii=i-2+nphi
+ iii=i-3
+ x(ii)=dmod(x(ii),dwapi)
+C Apply periodic restrictions.
+ if (x(ii).gt.pi) then
+ zmiana=.true.
+ x(ii)=dwapi-x(ii)
+ if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
+ if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
+ ii=ialph(i-1,1)
+ if (ii.gt.0) then
+ x(ii)=dmod(pi-x(ii),dwapi)
+ x(ii+nside)=pinorm(-x(ii+nside))
+ zm=convert_side(x(ii),x(ii+nside))
+ endif
+ else if (x(ii).lt.-pi) then
+ zmiana=.true.
+ x(ii)=dwapi+x(ii)
+ ii=ialph(i-1,1)
+ if (ii.gt.0) then
+ x(ii)=dmod(pi-x(ii),dwapi)
+ x(ii+nside)=pinorm(-pi-x(ii+nside))
+ zm=convert_side(x(ii),x(ii+nside))
+ endif
+ else if (x(ii).lt.0.0d0) then
+ zmiana=.true.
+ x(ii)=-x(ii)
+ if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
+ if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
+ ii=ialph(i-1,1)
+ if (ii.gt.0) then
+ x(ii+nside)=pinorm(-x(ii+nside))
+ zm=convert_side(x(ii),x(ii+nside))
+ endif
+ endif
+ enddo
+ reduce=zmiana
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function thetnorm(x)
+C This function puts x within [0,2Pi].
+ implicit none
+ double precision x,xx
+ include 'COMMON.GEO'
+ xx=dmod(x,dwapi)
+ if (xx.lt.0.0d0) xx=xx+dwapi
+ if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi
+ thetnorm=xx
+ return
+ end
+C--------------------------------------------------------------------
+ subroutine var_to_geom_restr(n,xx)
+C
+C Update geometry parameters according to the variable array.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.IOUNITS'
+ dimension x(maxvar),xx(maxvar)
+ logical change,reduce
+
+ call xx2x(x,xx)
+ change=reduce(x)
+ do i=1,nside
+ ii=ialph(i,2)
+ alph(ii)=x(nphi+ntheta+i)
+ omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
+ enddo
+ do i=4,nres
+ phi(i)=x(i-3)
+ enddo
+ do i=3,nres
+ theta(i)=x(i-2+nphi)
+ if (theta(i).eq.pi) theta(i)=0.99d0*pi
+ x(i-2+nphi)=theta(i)
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
--- /dev/null
+ subroutine assst(iv, liv, lv, v)
+c
+c *** assess candidate step (***sol version 2.3) ***
+c
+ integer liv, l
+ integer iv(liv)
+ double precision v(lv)
+c
+c *** purpose ***
+c
+c this subroutine is called by an unconstrained minimization
+c routine to assess the next candidate step. it may recommend one
+c of several courses of action, such as accepting the step, recom-
+c puting it using the same or a new quadratic model, or halting due
+c to convergence or false convergence. see the return code listing
+c below.
+c
+c-------------------------- parameter usage --------------------------
+c
+c iv (i/o) integer parameter and scratch vector -- see description
+c below of iv values referenced.
+c liv (in) length of iv array.
+c lv (in) length of v array.
+c v (i/o) real parameter and scratch vector -- see description
+c below of v values referenced.
+c
+c *** iv values referenced ***
+c
+c iv(irc) (i/o) on input for the first step tried in a new iteration,
+c iv(irc) should be set to 3 or 4 (the value to which it is
+c set when step is definitely to be accepted). on input
+c after step has been recomputed, iv(irc) should be
+c unchanged since the previous return of assst.
+c on output, iv(irc) is a return code having one of the
+c following values...
+c 1 = switch models or try smaller step.
+c 2 = switch models or accept step.
+c 3 = accept step and determine v(radfac) by gradient
+c tests.
+c 4 = accept step, v(radfac) has been determined.
+c 5 = recompute step (using the same model).
+c 6 = recompute step with radius = v(lmaxs) but do not
+c evaulate the objective function.
+c 7 = x-convergence (see v(xctol)).
+c 8 = relative function convergence (see v(rfctol)).
+c 9 = both x- and relative function convergence.
+c 10 = absolute function convergence (see v(afctol)).
+c 11 = singular convergence (see v(lmaxs)).
+c 12 = false convergence (see v(xftol)).
+c 13 = iv(irc) was out of range on input.
+c return code i has precdence over i+1 for i = 9, 10, 11.
+c iv(mlstgd) (i/o) saved value of iv(model).
+c iv(model) (i/o) on input, iv(model) should be an integer identifying
+c the current quadratic model of the objective function.
+c if a previous step yielded a better function reduction,
+c then iv(model) will be set to iv(mlstgd) on output.
+c iv(nfcall) (in) invocation count for the objective function.
+c iv(nfgcal) (i/o) value of iv(nfcall) at step that gave the biggest
+c function reduction this iteration. iv(nfgcal) remains
+c unchanged until a function reduction is obtained.
+c iv(radinc) (i/o) the number of radius increases (or minus the number
+c of decreases) so far this iteration.
+c iv(restor) (out) set to 1 if v(f) has been restored and x should be
+c restored to its initial value, to 2 if x should be saved,
+c to 3 if x should be restored from the saved value, and to
+c 0 otherwise.
+c iv(stage) (i/o) count of the number of models tried so far in the
+c current iteration.
+c iv(stglim) (in) maximum number of models to consider.
+c iv(switch) (out) set to 0 unless a new model is being tried and it
+c gives a smaller function value than the previous model,
+c in which case assst sets iv(switch) = 1.
+c iv(toobig) (in) is nonzero if step was too big (e.g. if it caused
+c overflow).
+c iv(xirc) (i/o) value that iv(irc) would have in the absence of
+c convergence, false convergence, and oversized steps.
+c
+c *** v values referenced ***
+c
+c v(afctol) (in) absolute function convergence tolerance. if the
+c absolute value of the current function value v(f) is less
+c than v(afctol), then assst returns with iv(irc) = 10.
+c v(decfac) (in) factor by which to decrease radius when iv(toobig) is
+c nonzero.
+c v(dstnrm) (in) the 2-norm of d*step.
+c v(dstsav) (i/o) value of v(dstnrm) on saved step.
+c v(dst0) (in) the 2-norm of d times the newton step (when defined,
+c i.e., for v(nreduc) .ge. 0).
+c v(f) (i/o) on both input and output, v(f) is the objective func-
+c tion value at x. if x is restored to a previous value,
+c then v(f) is restored to the corresponding value.
+c v(fdif) (out) the function reduction v(f0) - v(f) (for the output
+c value of v(f) if an earlier step gave a bigger function
+c decrease, and for the input value of v(f) otherwise).
+c v(flstgd) (i/o) saved value of v(f).
+c v(f0) (in) objective function value at start of iteration.
+c v(gtslst) (i/o) value of v(gtstep) on saved step.
+c v(gtstep) (in) inner product between step and gradient.
+c v(incfac) (in) minimum factor by which to increase radius.
+c v(lmaxs) (in) maximum reasonable step size (and initial step bound).
+c if the actual function decrease is no more than twice
+c what was predicted, if a return with iv(irc) = 7, 8, 9,
+c or 10 does not occur, if v(dstnrm) .gt. v(lmaxs), and if
+c v(preduc) .le. v(sctol) * abs(v(f0)), then assst re-
+c turns with iv(irc) = 11. if so doing appears worthwhile,
+c then assst repeats this test with v(preduc) computed for
+c a step of length v(lmaxs) (by a return with iv(irc) = 6).
+c v(nreduc) (i/o) function reduction predicted by quadratic model for
+c newton step. if assst is called with iv(irc) = 6, i.e.,
+c if v(preduc) has been computed with radius = v(lmaxs) for
+c use in the singular convervence test, then v(nreduc) is
+c set to -v(preduc) before the latter is restored.
+c v(plstgd) (i/o) value of v(preduc) on saved step.
+c v(preduc) (i/o) function reduction predicted by quadratic model for
+c current step.
+c v(radfac) (out) factor to be used in determining the new radius,
+c which should be v(radfac)*dst, where dst is either the
+c output value of v(dstnrm) or the 2-norm of
+c diag(newd)*step for the output value of step and the
+c updated version, newd, of the scale vector d. for
+c iv(irc) = 3, v(radfac) = 1.0 is returned.
+c v(rdfcmn) (in) minimum value for v(radfac) in terms of the input
+c value of v(dstnrm) -- suggested value = 0.1.
+c v(rdfcmx) (in) maximum value for v(radfac) -- suggested value = 4.0.
+c v(reldx) (in) scaled relative change in x caused by step, computed
+c (e.g.) by function reldst as
+c max (d(i)*abs(x(i)-x0(i)), 1 .le. i .le. p) /
+c max (d(i)*(abs(x(i))+abs(x0(i))), 1 .le. i .le. p).
+c v(rfctol) (in) relative function convergence tolerance. if the
+c actual function reduction is at most twice what was pre-
+c dicted and v(nreduc) .le. v(rfctol)*abs(v(f0)), then
+c assst returns with iv(irc) = 8 or 9.
+c v(stppar) (in) marquardt parameter -- 0 means full newton step.
+c v(tuner1) (in) tuning constant used to decide if the function
+c reduction was much less than expected. suggested
+c value = 0.1.
+c v(tuner2) (in) tuning constant used to decide if the function
+c reduction was large enough to accept step. suggested
+c value = 10**-4.
+c v(tuner3) (in) tuning constant used to decide if the radius
+c should be increased. suggested value = 0.75.
+c v(xctol) (in) x-convergence criterion. if step is a newton step
+c (v(stppar) = 0) having v(reldx) .le. v(xctol) and giving
+c at most twice the predicted function decrease, then
+c assst returns iv(irc) = 7 or 9.
+c v(xftol) (in) false convergence tolerance. if step gave no or only
+c a small function decrease and v(reldx) .le. v(xftol),
+c then assst returns with iv(irc) = 12.
+c
+c------------------------------- notes -------------------------------
+c
+c *** application and usage restrictions ***
+c
+c this routine is called as part of the nl2sol (nonlinear
+c least-squares) package. it may be used in any unconstrained
+c minimization solver that uses dogleg, goldfeld-quandt-trotter,
+c or levenberg-marquardt steps.
+c
+c *** algorithm notes ***
+c
+c see (1) for further discussion of the assessing and model
+c switching strategies. while nl2sol considers only two models,
+c assst is designed to handle any number of models.
+c
+c *** usage notes ***
+c
+c on the first call of an iteration, only the i/o variables
+c step, x, iv(irc), iv(model), v(f), v(dstnrm), v(gtstep), and
+c v(preduc) need have been initialized. between calls, no i/o
+c values execpt step, x, iv(model), v(f) and the stopping toler-
+c ances should be changed.
+c after a return for convergence or false convergence, one can
+c change the stopping tolerances and call assst again, in which
+c case the stopping tests will be repeated.
+c
+c *** references ***
+c
+c (1) dennis, j.e., jr., gay, d.m., and welsch, r.e. (1981),
+c an adaptive nonlinear least-squares algorithm,
+c acm trans. math. software, vol. 7, no. 3.
+c
+c (2) powell, m.j.d. (1970) a fortran subroutine for solving
+c systems of nonlinear algebraic equations, in numerical
+c methods for nonlinear algebraic equations, edited by
+c p. rabinowitz, gordon and breach, london.
+c
+c *** history ***
+c
+c john dennis designed much of this routine, starting with
+c ideas in (2). roy welsch suggested the model switching strategy.
+c david gay and stephen peters cast this subroutine into a more
+c portable form (winter 1977), and david gay cast it into its
+c present form (fall 1978).
+c
+c *** general ***
+c
+c this subroutine was written in connection with research
+c supported by the national science foundation under grants
+c mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989, and
+c mcs-7906671.
+c
+c------------------------ external quantities ------------------------
+c
+c *** no external functions and subroutines ***
+c
+c *** intrinsic functions ***
+c/+
+ double precision dabs, dmax1
+c/
+c *** no common blocks ***
+c
+c-------------------------- local variables --------------------------
+c
+ logical goodx
+ integer i, nfc
+ double precision emax, emaxs, gts, rfac1, xmax
+ double precision half, one, onep2, two, zero
+c
+c *** subscripts for iv and v ***
+c
+ integer afctol, decfac, dstnrm, dstsav, dst0, f, fdif, flstgd, f0,
+ 1 gtslst, gtstep, incfac, irc, lmaxs, mlstgd, model, nfcall,
+ 2 nfgcal, nreduc, plstgd, preduc, radfac, radinc, rdfcmn,
+ 3 rdfcmx, reldx, restor, rfctol, sctol, stage, stglim,
+ 4 stppar, switch, toobig, tuner1, tuner2, tuner3, xctol,
+ 5 xftol, xirc
+c
+c *** data initializations ***
+c
+c/6
+c data half/0.5d+0/, one/1.d+0/, onep2/1.2d+0/, two/2.d+0/,
+c 1 zero/0.d+0/
+c/7
+ parameter (half=0.5d+0, one=1.d+0, onep2=1.2d+0, two=2.d+0,
+ 1 zero=0.d+0)
+c/
+c
+c/6
+c data irc/29/, mlstgd/32/, model/5/, nfcall/6/, nfgcal/7/,
+c 1 radinc/8/, restor/9/, stage/10/, stglim/11/, switch/12/,
+c 2 toobig/2/, xirc/13/
+c/7
+ parameter (irc=29, mlstgd=32, model=5, nfcall=6, nfgcal=7,
+ 1 radinc=8, restor=9, stage=10, stglim=11, switch=12,
+ 2 toobig=2, xirc=13)
+c/
+c/6
+c data afctol/31/, decfac/22/, dstnrm/2/, dst0/3/, dstsav/18/,
+c 1 f/10/, fdif/11/, flstgd/12/, f0/13/, gtslst/14/, gtstep/4/,
+c 2 incfac/23/, lmaxs/36/, nreduc/6/, plstgd/15/, preduc/7/,
+c 3 radfac/16/, rdfcmn/24/, rdfcmx/25/, reldx/17/, rfctol/32/,
+c 4 sctol/37/, stppar/5/, tuner1/26/, tuner2/27/, tuner3/28/,
+c 5 xctol/33/, xftol/34/
+c/7
+ parameter (afctol=31, decfac=22, dstnrm=2, dst0=3, dstsav=18,
+ 1 f=10, fdif=11, flstgd=12, f0=13, gtslst=14, gtstep=4,
+ 2 incfac=23, lmaxs=36, nreduc=6, plstgd=15, preduc=7,
+ 3 radfac=16, rdfcmn=24, rdfcmx=25, reldx=17, rfctol=32,
+ 4 sctol=37, stppar=5, tuner1=26, tuner2=27, tuner3=28,
+ 5 xctol=33, xftol=34)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ nfc = iv(nfcall)
+ iv(switch) = 0
+ iv(restor) = 0
+ rfac1 = one
+ goodx = .true.
+ i = iv(irc)
+ if (i .ge. 1 .and. i .le. 12)
+ 1 go to (20,30,10,10,40,280,220,220,220,220,220,170), i
+ iv(irc) = 13
+ go to 999
+c
+c *** initialize for new iteration ***
+c
+ 10 iv(stage) = 1
+ iv(radinc) = 0
+ v(flstgd) = v(f0)
+ if (iv(toobig) .eq. 0) go to 110
+ iv(stage) = -1
+ iv(xirc) = i
+ go to 60
+c
+c *** step was recomputed with new model or smaller radius ***
+c *** first decide which ***
+c
+ 20 if (iv(model) .ne. iv(mlstgd)) go to 30
+c *** old model retained, smaller radius tried ***
+c *** do not consider any more new models this iteration ***
+ iv(stage) = iv(stglim)
+ iv(radinc) = -1
+ go to 110
+c
+c *** a new model is being tried. decide whether to keep it. ***
+c
+ 30 iv(stage) = iv(stage) + 1
+c
+c *** now we add the possibiltiy that step was recomputed with ***
+c *** the same model, perhaps because of an oversized step. ***
+c
+ 40 if (iv(stage) .gt. 0) go to 50
+c
+c *** step was recomputed because it was too big. ***
+c
+ if (iv(toobig) .ne. 0) go to 60
+c
+c *** restore iv(stage) and pick up where we left off. ***
+c
+ iv(stage) = -iv(stage)
+ i = iv(xirc)
+ go to (20, 30, 110, 110, 70), i
+c
+ 50 if (iv(toobig) .eq. 0) go to 70
+c
+c *** handle oversize step ***
+c
+ if (iv(radinc) .gt. 0) go to 80
+ iv(stage) = -iv(stage)
+ iv(xirc) = iv(irc)
+c
+ 60 v(radfac) = v(decfac)
+ iv(radinc) = iv(radinc) - 1
+ iv(irc) = 5
+ iv(restor) = 1
+ go to 999
+c
+ 70 if (v(f) .lt. v(flstgd)) go to 110
+c
+c *** the new step is a loser. restore old model. ***
+c
+ if (iv(model) .eq. iv(mlstgd)) go to 80
+ iv(model) = iv(mlstgd)
+ iv(switch) = 1
+c
+c *** restore step, etc. only if a previous step decreased v(f).
+c
+ 80 if (v(flstgd) .ge. v(f0)) go to 110
+ iv(restor) = 1
+ v(f) = v(flstgd)
+ v(preduc) = v(plstgd)
+ v(gtstep) = v(gtslst)
+ if (iv(switch) .eq. 0) rfac1 = v(dstnrm) / v(dstsav)
+ v(dstnrm) = v(dstsav)
+ nfc = iv(nfgcal)
+ goodx = .false.
+c
+ 110 v(fdif) = v(f0) - v(f)
+ if (v(fdif) .gt. v(tuner2) * v(preduc)) go to 140
+ if(iv(radinc).gt.0) go to 140
+c
+c *** no (or only a trivial) function decrease
+c *** -- so try new model or smaller radius
+c
+ if (v(f) .lt. v(f0)) go to 120
+ iv(mlstgd) = iv(model)
+ v(flstgd) = v(f)
+ v(f) = v(f0)
+ iv(restor) = 1
+ go to 130
+ 120 iv(nfgcal) = nfc
+ 130 iv(irc) = 1
+ if (iv(stage) .lt. iv(stglim)) go to 160
+ iv(irc) = 5
+ iv(radinc) = iv(radinc) - 1
+ go to 160
+c
+c *** nontrivial function decrease achieved ***
+c
+ 140 iv(nfgcal) = nfc
+ rfac1 = one
+ v(dstsav) = v(dstnrm)
+ if (v(fdif) .gt. v(preduc)*v(tuner1)) go to 190
+c
+c *** decrease was much less than predicted -- either change models
+c *** or accept step with decreased radius.
+c
+ if (iv(stage) .ge. iv(stglim)) go to 150
+c *** consider switching models ***
+ iv(irc) = 2
+ go to 160
+c
+c *** accept step with decreased radius ***
+c
+ 150 iv(irc) = 4
+c
+c *** set v(radfac) to fletcher*s decrease factor ***
+c
+ 160 iv(xirc) = iv(irc)
+ emax = v(gtstep) + v(fdif)
+ v(radfac) = half * rfac1
+ if (emax .lt. v(gtstep)) v(radfac) = rfac1 * dmax1(v(rdfcmn),
+ 1 half * v(gtstep)/emax)
+c
+c *** do false convergence test ***
+c
+ 170 if (v(reldx) .le. v(xftol)) go to 180
+ iv(irc) = iv(xirc)
+ if (v(f) .lt. v(f0)) go to 200
+ go to 230
+c
+ 180 iv(irc) = 12
+ go to 240
+c
+c *** handle good function decrease ***
+c
+ 190 if (v(fdif) .lt. (-v(tuner3) * v(gtstep))) go to 210
+c
+c *** increasing radius looks worthwhile. see if we just
+c *** recomputed step with a decreased radius or restored step
+c *** after recomputing it with a larger radius.
+c
+ if (iv(radinc) .lt. 0) go to 210
+ if (iv(restor) .eq. 1) go to 210
+c
+c *** we did not. try a longer step unless this was a newton
+c *** step.
+c
+ v(radfac) = v(rdfcmx)
+ gts = v(gtstep)
+ if (v(fdif) .lt. (half/v(radfac) - one) * gts)
+ 1 v(radfac) = dmax1(v(incfac), half*gts/(gts + v(fdif)))
+ iv(irc) = 4
+ if (v(stppar) .eq. zero) go to 230
+ if (v(dst0) .ge. zero .and. (v(dst0) .lt. two*v(dstnrm)
+ 1 .or. v(nreduc) .lt. onep2*v(fdif))) go to 230
+c *** step was not a newton step. recompute it with
+c *** a larger radius.
+ iv(irc) = 5
+ iv(radinc) = iv(radinc) + 1
+c
+c *** save values corresponding to good step ***
+c
+ 200 v(flstgd) = v(f)
+ iv(mlstgd) = iv(model)
+ if (iv(restor) .ne. 1) iv(restor) = 2
+ v(dstsav) = v(dstnrm)
+ iv(nfgcal) = nfc
+ v(plstgd) = v(preduc)
+ v(gtslst) = v(gtstep)
+ go to 230
+c
+c *** accept step with radius unchanged ***
+c
+ 210 v(radfac) = one
+ iv(irc) = 3
+ go to 230
+c
+c *** come here for a restart after convergence ***
+c
+ 220 iv(irc) = iv(xirc)
+ if (v(dstsav) .ge. zero) go to 240
+ iv(irc) = 12
+ go to 240
+c
+c *** perform convergence tests ***
+c
+ 230 iv(xirc) = iv(irc)
+ 240 if (iv(restor) .eq. 1 .and. v(flstgd) .lt. v(f0)) iv(restor) = 3
+ if (half * v(fdif) .gt. v(preduc)) go to 999
+ emax = v(rfctol) * dabs(v(f0))
+ emaxs = v(sctol) * dabs(v(f0))
+ if (v(dstnrm) .gt. v(lmaxs) .and. v(preduc) .le. emaxs)
+ 1 iv(irc) = 11
+ if (v(dst0) .lt. zero) go to 250
+ i = 0
+ if ((v(nreduc) .gt. zero .and. v(nreduc) .le. emax) .or.
+ 1 (v(nreduc) .eq. zero. and. v(preduc) .eq. zero)) i = 2
+ if (v(stppar) .eq. zero .and. v(reldx) .le. v(xctol)
+ 1 .and. goodx) i = i + 1
+ if (i .gt. 0) iv(irc) = i + 6
+c
+c *** consider recomputing step of length v(lmaxs) for singular
+c *** convergence test.
+c
+ 250 if (iv(irc) .gt. 5 .and. iv(irc) .ne. 12) go to 999
+ if (v(dstnrm) .gt. v(lmaxs)) go to 260
+ if (v(preduc) .ge. emaxs) go to 999
+ if (v(dst0) .le. zero) go to 270
+ if (half * v(dst0) .le. v(lmaxs)) go to 999
+ go to 270
+ 260 if (half * v(dstnrm) .le. v(lmaxs)) go to 999
+ xmax = v(lmaxs) / v(dstnrm)
+ if (xmax * (two - xmax) * v(preduc) .ge. emaxs) go to 999
+ 270 if (v(nreduc) .lt. zero) go to 290
+c
+c *** recompute v(preduc) for use in singular convergence test ***
+c
+ v(gtslst) = v(gtstep)
+ v(dstsav) = v(dstnrm)
+ if (iv(irc) .eq. 12) v(dstsav) = -v(dstsav)
+ v(plstgd) = v(preduc)
+ i = iv(restor)
+ iv(restor) = 2
+ if (i .eq. 3) iv(restor) = 0
+ iv(irc) = 6
+ go to 999
+c
+c *** perform singular convergence test with recomputed v(preduc) ***
+c
+ 280 v(gtstep) = v(gtslst)
+ v(dstnrm) = dabs(v(dstsav))
+ iv(irc) = iv(xirc)
+ if (v(dstsav) .le. zero) iv(irc) = 12
+ v(nreduc) = -v(preduc)
+ v(preduc) = v(plstgd)
+ iv(restor) = 3
+ 290 if (-v(nreduc) .le. v(sctol) * dabs(v(f0))) iv(irc) = 11
+c
+ 999 return
+c
+c *** last card of assst follows ***
+ end
+ subroutine deflt(alg, iv, liv, lv, v)
+c
+c *** supply ***sol (version 2.3) default values to iv and v ***
+c
+c *** alg = 1 means regression constants.
+c *** alg = 2 means general unconstrained optimization constants.
+c
+ integer liv, l
+ integer alg, iv(liv)
+ double precision v(lv)
+c
+ external imdcon, vdflt
+ integer imdcon
+c imdcon... returns machine-dependent integer constants.
+c vdflt.... provides default values to v.
+c
+ integer miv, m
+ integer miniv(2), minv(2)
+c
+c *** subscripts for iv ***
+c
+ integer algsav, covprt, covreq, dtype, hc, ierr, inith, inits,
+ 1 ipivot, ivneed, lastiv, lastv, lmat, mxfcal, mxiter,
+ 2 nfcov, ngcov, nvdflt, outlev, parprt, parsav, perm,
+ 3 prunit, qrtyp, rdreq, rmat, solprt, statpr, vneed,
+ 4 vsave, x0prt
+c
+c *** iv subscript values ***
+c
+c/6
+c data algsav/51/, covprt/14/, covreq/15/, dtype/16/, hc/71/,
+c 1 ierr/75/, inith/25/, inits/25/, ipivot/76/, ivneed/3/,
+c 2 lastiv/44/, lastv/45/, lmat/42/, mxfcal/17/, mxiter/18/,
+c 3 nfcov/52/, ngcov/53/, nvdflt/50/, outlev/19/, parprt/20/,
+c 4 parsav/49/, perm/58/, prunit/21/, qrtyp/80/, rdreq/57/,
+c 5 rmat/78/, solprt/22/, statpr/23/, vneed/4/, vsave/60/,
+c 6 x0prt/24/
+c/7
+ parameter (algsav=51, covprt=14, covreq=15, dtype=16, hc=71,
+ 1 ierr=75, inith=25, inits=25, ipivot=76, ivneed=3,
+ 2 lastiv=44, lastv=45, lmat=42, mxfcal=17, mxiter=18,
+ 3 nfcov=52, ngcov=53, nvdflt=50, outlev=19, parprt=20,
+ 4 parsav=49, perm=58, prunit=21, qrtyp=80, rdreq=57,
+ 5 rmat=78, solprt=22, statpr=23, vneed=4, vsave=60,
+ 6 x0prt=24)
+c/
+ data miniv(1)/80/, miniv(2)/59/, minv(1)/98/, minv(2)/71/
+c
+c------------------------------- body --------------------------------
+c
+ if (alg .lt. 1 .or. alg .gt. 2) go to 40
+ miv = miniv(alg)
+ if (liv .lt. miv) go to 20
+ mv = minv(alg)
+ if (lv .lt. mv) go to 30
+ call vdflt(alg, lv, v)
+ iv(1) = 12
+ iv(algsav) = alg
+ iv(ivneed) = 0
+ iv(lastiv) = miv
+ iv(lastv) = mv
+ iv(lmat) = mv + 1
+ iv(mxfcal) = 200
+ iv(mxiter) = 150
+ iv(outlev) = 1
+ iv(parprt) = 1
+ iv(perm) = miv + 1
+ iv(prunit) = imdcon(1)
+ iv(solprt) = 1
+ iv(statpr) = 1
+ iv(vneed) = 0
+ iv(x0prt) = 1
+c
+ if (alg .ge. 2) go to 10
+c
+c *** regression values
+c
+ iv(covprt) = 3
+ iv(covreq) = 1
+ iv(dtype) = 1
+ iv(hc) = 0
+ iv(ierr) = 0
+ iv(inits) = 0
+ iv(ipivot) = 0
+ iv(nvdflt) = 32
+ iv(parsav) = 67
+ iv(qrtyp) = 1
+ iv(rdreq) = 3
+ iv(rmat) = 0
+ iv(vsave) = 58
+ go to 999
+c
+c *** general optimization values
+c
+ 10 iv(dtype) = 0
+ iv(inith) = 1
+ iv(nfcov) = 0
+ iv(ngcov) = 0
+ iv(nvdflt) = 25
+ iv(parsav) = 47
+ go to 999
+c
+ 20 iv(1) = 15
+ go to 999
+c
+ 30 iv(1) = 16
+ go to 999
+c
+ 40 iv(1) = 67
+c
+ 999 return
+c *** last card of deflt follows ***
+ end
+ double precision function dotprd(p, x, y)
+c
+c *** return the inner product of the p-vectors x and y. ***
+c
+ integer p
+ double precision x(p), y(p)
+c
+ integer i
+ double precision one, sqteta, t, zero
+c/+
+ double precision dmax1, dabs
+c/
+ external rmdcon
+ double precision rmdcon
+c
+c *** rmdcon(2) returns a machine-dependent constant, sqteta, which
+c *** is slightly larger than the smallest positive number that
+c *** can be squared without underflowing.
+c
+c/6
+c data one/1.d+0/, sqteta/0.d+0/, zero/0.d+0/
+c/7
+ parameter (one=1.d+0, zero=0.d+0)
+ data sqteta/0.d+0/
+c/
+c
+ dotprd = zero
+ if (p .le. 0) go to 999
+crc if (sqteta .eq. zero) sqteta = rmdcon(2)
+ do 20 i = 1, p
+crc t = dmax1(dabs(x(i)), dabs(y(i)))
+crc if (t .gt. one) go to 10
+crc if (t .lt. sqteta) go to 20
+crc t = (x(i)/sqteta)*y(i)
+crc if (dabs(t) .lt. sqteta) go to 20
+ 10 dotprd = dotprd + x(i)*y(i)
+ 20 continue
+c
+ 999 return
+c *** last card of dotprd follows ***
+ end
+ subroutine itsum(d, g, iv, liv, lv, p, v, x)
+c
+c *** print iteration summary for ***sol (version 2.3) ***
+c
+c *** parameter declarations ***
+c
+ integer liv, lv, p
+ integer iv(liv)
+ double precision d(p), g(p), v(lv), x(p)
+c
+c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+c
+c *** local variables ***
+c
+ integer alg, i, iv1, m, nf, ng, ol, pu
+c/6
+c real model1(6), model2(6)
+c/7
+ character*4 model1(6), model2(6)
+c/
+ double precision nreldf, oldf, preldf, reldf, zero
+c
+c *** intrinsic functions ***
+c/+
+ integer iabs
+ double precision dabs, dmax1
+c/
+c *** no external functions or subroutines ***
+c
+c *** subscripts for iv and v ***
+c
+ integer algsav, dstnrm, f, fdif, f0, needhd, nfcall, nfcov, ngcov,
+ 1 ngcall, niter, nreduc, outlev, preduc, prntit, prunit,
+ 2 reldx, solprt, statpr, stppar, sused, x0prt
+c
+c *** iv subscript values ***
+c
+c/6
+c data algsav/51/, needhd/36/, nfcall/6/, nfcov/52/, ngcall/30/,
+c 1 ngcov/53/, niter/31/, outlev/19/, prntit/39/, prunit/21/,
+c 2 solprt/22/, statpr/23/, sused/64/, x0prt/24/
+c/7
+ parameter (algsav=51, needhd=36, nfcall=6, nfcov=52, ngcall=30,
+ 1 ngcov=53, niter=31, outlev=19, prntit=39, prunit=21,
+ 2 solprt=22, statpr=23, sused=64, x0prt=24)
+c/
+c
+c *** v subscript values ***
+c
+c/6
+c data dstnrm/2/, f/10/, f0/13/, fdif/11/, nreduc/6/, preduc/7/,
+c 1 reldx/17/, stppar/5/
+c/7
+ parameter (dstnrm=2, f=10, f0=13, fdif=11, nreduc=6, preduc=7,
+ 1 reldx=17, stppar=5)
+c/
+c
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c/6
+c data model1(1)/4h /, model1(2)/4h /, model1(3)/4h /,
+c 1 model1(4)/4h /, model1(5)/4h g /, model1(6)/4h s /,
+c 2 model2(1)/4h g /, model2(2)/4h s /, model2(3)/4hg-s /,
+c 3 model2(4)/4hs-g /, model2(5)/4h-s-g/, model2(6)/4h-g-s/
+c/7
+ data model1/' ',' ',' ',' ',' g ',' s '/,
+ 1 model2/' g ',' s ','g-s ','s-g ','-s-g','-g-s'/
+c/
+c
+c------------------------------- body --------------------------------
+c
+ pu = iv(prunit)
+ if (pu .eq. 0) go to 999
+ iv1 = iv(1)
+ if (iv1 .gt. 62) iv1 = iv1 - 51
+ ol = iv(outlev)
+ alg = iv(algsav)
+ if (iv1 .lt. 2 .or. iv1 .gt. 15) go to 370
+ if (iv1 .ge. 12) go to 120
+ if (iv1 .eq. 2 .and. iv(niter) .eq. 0) go to 390
+ if (ol .eq. 0) go to 120
+ if (iv1 .ge. 10 .and. iv(prntit) .eq. 0) go to 120
+ if (iv1 .gt. 2) go to 10
+ iv(prntit) = iv(prntit) + 1
+ if (iv(prntit) .lt. iabs(ol)) go to 999
+ 10 nf = iv(nfcall) - iabs(iv(nfcov))
+ iv(prntit) = 0
+ reldf = zero
+ preldf = zero
+ oldf = dmax1(dabs(v(f0)), dabs(v(f)))
+ if (oldf .le. zero) go to 20
+ reldf = v(fdif) / oldf
+ preldf = v(preduc) / oldf
+ 20 if (ol .gt. 0) go to 60
+c
+c *** print short summary line ***
+c
+ if (iv(needhd) .eq. 1 .and. alg .eq. 1) write(pu,30)
+ 30 format(/10h it nf,6x,1hf,7x,5hreldf,3x,6hpreldf,3x,5hreldx,
+ 1 2x,13hmodel stppar)
+ if (iv(needhd) .eq. 1 .and. alg .eq. 2) write(pu,40)
+ 40 format(/11h it nf,7x,1hf,8x,5hreldf,4x,6hpreldf,4x,5hreldx,
+ 1 3x,6hstppar)
+ iv(needhd) = 0
+ if (alg .eq. 2) go to 50
+ m = iv(sused)
+ write(pu,100) iv(niter), nf, v(f), reldf, preldf, v(reldx),
+ 1 model1(m), model2(m), v(stppar)
+ go to 120
+c
+ 50 write(pu,110) iv(niter), nf, v(f), reldf, preldf, v(reldx),
+ 1 v(stppar)
+ go to 120
+c
+c *** print long summary line ***
+c
+ 60 if (iv(needhd) .eq. 1 .and. alg .eq. 1) write(pu,70)
+ 70 format(/11h it nf,6x,1hf,7x,5hreldf,3x,6hpreldf,3x,5hreldx,
+ 1 2x,13hmodel stppar,2x,6hd*step,2x,7hnpreldf)
+ if (iv(needhd) .eq. 1 .and. alg .eq. 2) write(pu,80)
+ 80 format(/11h it nf,7x,1hf,8x,5hreldf,4x,6hpreldf,4x,5hreldx,
+ 1 3x,6hstppar,3x,6hd*step,3x,7hnpreldf)
+ iv(needhd) = 0
+ nreldf = zero
+ if (oldf .gt. zero) nreldf = v(nreduc) / oldf
+ if (alg .eq. 2) go to 90
+ m = iv(sused)
+ write(pu,100) iv(niter), nf, v(f), reldf, preldf, v(reldx),
+ 1 model1(m), model2(m), v(stppar), v(dstnrm), nreldf
+ go to 120
+c
+ 90 write(pu,110) iv(niter), nf, v(f), reldf, preldf,
+ 1 v(reldx), v(stppar), v(dstnrm), nreldf
+ 100 format(i6,i5,d10.3,2d9.2,d8.1,a3,a4,2d8.1,d9.2)
+ 110 format(i6,i5,d11.3,2d10.2,3d9.1,d10.2)
+c
+ 120 if (iv(statpr) .lt. 0) go to 430
+ go to (999, 999, 130, 150, 170, 190, 210, 230, 250, 270, 290, 310,
+ 1 330, 350, 520), iv1
+c
+ 130 write(pu,140)
+ 140 format(/26h ***** x-convergence *****)
+ go to 430
+c
+ 150 write(pu,160)
+ 160 format(/42h ***** relative function convergence *****)
+ go to 430
+c
+ 170 write(pu,180)
+ 180 format(/49h ***** x- and relative function convergence *****)
+ go to 430
+c
+ 190 write(pu,200)
+ 200 format(/42h ***** absolute function convergence *****)
+ go to 430
+c
+ 210 write(pu,220)
+ 220 format(/33h ***** singular convergence *****)
+ go to 430
+c
+ 230 write(pu,240)
+ 240 format(/30h ***** false convergence *****)
+ go to 430
+c
+ 250 write(pu,260)
+ 260 format(/38h ***** function evaluation limit *****)
+ go to 430
+c
+ 270 write(pu,280)
+ 280 format(/28h ***** iteration limit *****)
+ go to 430
+c
+ 290 write(pu,300)
+ 300 format(/18h ***** stopx *****)
+ go to 430
+c
+ 310 write(pu,320)
+ 320 format(/44h ***** initial f(x) cannot be computed *****)
+c
+ go to 390
+c
+ 330 write(pu,340)
+ 340 format(/37h ***** bad parameters to assess *****)
+ go to 999
+c
+ 350 write(pu,360)
+ 360 format(/43h ***** gradient could not be computed *****)
+ if (iv(niter) .gt. 0) go to 480
+ go to 390
+c
+ 370 write(pu,380) iv(1)
+ 380 format(/14h ***** iv(1) =,i5,6h *****)
+ go to 999
+c
+c *** initial call on itsum ***
+c
+ 390 if (iv(x0prt) .ne. 0) write(pu,400) (i, x(i), d(i), i = 1, p)
+ 400 format(/23h i initial x(i),8x,4hd(i)//(1x,i5,d17.6,d14.3))
+c *** the following are to avoid undefined variables when the
+c *** function evaluation limit is 1...
+ v(dstnrm) = zero
+ v(fdif) = zero
+ v(nreduc) = zero
+ v(preduc) = zero
+ v(reldx) = zero
+ if (iv1 .ge. 12) go to 999
+ iv(needhd) = 0
+ iv(prntit) = 0
+ if (ol .eq. 0) go to 999
+ if (ol .lt. 0 .and. alg .eq. 1) write(pu,30)
+ if (ol .lt. 0 .and. alg .eq. 2) write(pu,40)
+ if (ol .gt. 0 .and. alg .eq. 1) write(pu,70)
+ if (ol .gt. 0 .and. alg .eq. 2) write(pu,80)
+ if (alg .eq. 1) write(pu,410) v(f)
+ if (alg .eq. 2) write(pu,420) v(f)
+ 410 format(/11h 0 1,d10.3)
+c365 format(/11h 0 1,e11.3)
+ 420 format(/11h 0 1,d11.3)
+ go to 999
+c
+c *** print various information requested on solution ***
+c
+ 430 iv(needhd) = 1
+ if (iv(statpr) .eq. 0) go to 480
+ oldf = dmax1(dabs(v(f0)), dabs(v(f)))
+ preldf = zero
+ nreldf = zero
+ if (oldf .le. zero) go to 440
+ preldf = v(preduc) / oldf
+ nreldf = v(nreduc) / oldf
+ 440 nf = iv(nfcall) - iv(nfcov)
+ ng = iv(ngcall) - iv(ngcov)
+ write(pu,450) v(f), v(reldx), nf, ng, preldf, nreldf
+ 450 format(/9h function,d17.6,8h reldx,d17.3/12h func. evals,
+ 1 i8,9x,11hgrad. evals,i8/7h preldf,d16.3,6x,7hnpreldf,d15.3)
+c
+ if (iv(nfcov) .gt. 0) write(pu,460) iv(nfcov)
+ 460 format(/1x,i4,50h extra func. evals for covariance and diagnost
+ 1ics.)
+ if (iv(ngcov) .gt. 0) write(pu,470) iv(ngcov)
+ 470 format(1x,i4,50h extra grad. evals for covariance and diagnosti
+ 1cs.)
+c
+ 480 if (iv(solprt) .eq. 0) go to 999
+ iv(needhd) = 1
+ write(pu,490)
+ 490 format(/22h i final x(i),8x,4hd(i),10x,4hg(i)/)
+ do 500 i = 1, p
+ write(pu,510) i, x(i), d(i), g(i)
+ 500 continue
+ 510 format(1x,i5,d16.6,2d14.3)
+ go to 999
+c
+ 520 write(pu,530)
+ 530 format(/24h inconsistent dimensions)
+ 999 return
+c *** last card of itsum follows ***
+ end
+ subroutine litvmu(n, x, l, y)
+c
+c *** solve (l**t)*x = y, where l is an n x n lower triangular
+c *** matrix stored compactly by rows. x and y may occupy the same
+c *** storage. ***
+c
+ integer n
+cal double precision x(n), l(1), y(n)
+ double precision x(n), l(n*(n+1)/2), y(n)
+ integer i, ii, ij, im1, i0, j, np1
+ double precision xi, zero
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+ do 10 i = 1, n
+ 10 x(i) = y(i)
+ np1 = n + 1
+ i0 = n*(n+1)/2
+ do 30 ii = 1, n
+ i = np1 - ii
+ xi = x(i)/l(i0)
+ x(i) = xi
+ if (i .le. 1) go to 999
+ i0 = i0 - i
+ if (xi .eq. zero) go to 30
+ im1 = i - 1
+ do 20 j = 1, im1
+ ij = i0 + j
+ x(j) = x(j) - xi*l(ij)
+ 20 continue
+ 30 continue
+ 999 return
+c *** last card of litvmu follows ***
+ end
+ subroutine livmul(n, x, l, y)
+c
+c *** solve l*x = y, where l is an n x n lower triangular
+c *** matrix stored compactly by rows. x and y may occupy the same
+c *** storage. ***
+c
+ integer n
+cal double precision x(n), l(1), y(n)
+ double precision x(n), l(n*(n+1)/2), y(n)
+ external dotprd
+ double precision dotprd
+ integer i, j, k
+ double precision t, zero
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+ do 10 k = 1, n
+ if (y(k) .ne. zero) go to 20
+ x(k) = zero
+ 10 continue
+ go to 999
+ 20 j = k*(k+1)/2
+ x(k) = y(k) / l(j)
+ if (k .ge. n) go to 999
+ k = k + 1
+ do 30 i = k, n
+ t = dotprd(i-1, l(j+1), x)
+ j = j + i
+ x(i) = (y(i) - t)/l(j)
+ 30 continue
+ 999 return
+c *** last card of livmul follows ***
+ end
+ subroutine parck(alg, d, iv, liv, lv, n, v)
+c
+c *** check ***sol (version 2.3) parameters, print changed values ***
+c
+c *** alg = 1 for regression, alg = 2 for general unconstrained opt.
+c
+ integer alg, liv, lv, n
+ integer iv(liv)
+ double precision d(n), v(lv)
+c
+ external rmdcon, vcopy, vdflt
+ double precision rmdcon
+c rmdcon -- returns machine-dependent constants.
+c vcopy -- copies one vector to another.
+c vdflt -- supplies default parameter values to v alone.
+c/+
+ integer max0
+c/
+c
+c *** local variables ***
+c
+ integer i, ii, iv1, j, k, l, m, miv1, miv2, ndfalt, parsv1, pu
+ integer ijmp, jlim(2), miniv(2), ndflt(2)
+c/6
+c integer varnm(2), sh(2)
+c real cngd(3), dflt(3), vn(2,34), which(3)
+c/7
+ character*1 varnm(2), sh(2)
+ character*4 cngd(3), dflt(3), vn(2,34), which(3)
+c/
+ double precision big, machep, tiny, vk, vm(34), vx(34), zero
+c
+c *** iv and v subscripts ***
+c
+ integer algsav, dinit, dtype, dtype0, epslon, inits, ivneed,
+ 1 lastiv, lastv, lmat, nextiv, nextv, nvdflt, oldn,
+ 2 parprt, parsav, perm, prunit, vneed
+c
+c
+c/6
+c data algsav/51/, dinit/38/, dtype/16/, dtype0/54/, epslon/19/,
+c 1 inits/25/, ivneed/3/, lastiv/44/, lastv/45/, lmat/42/,
+c 2 nextiv/46/, nextv/47/, nvdflt/50/, oldn/38/, parprt/20/,
+c 3 parsav/49/, perm/58/, prunit/21/, vneed/4/
+c/7
+ parameter (algsav=51, dinit=38, dtype=16, dtype0=54, epslon=19,
+ 1 inits=25, ivneed=3, lastiv=44, lastv=45, lmat=42,
+ 2 nextiv=46, nextv=47, nvdflt=50, oldn=38, parprt=20,
+ 3 parsav=49, perm=58, prunit=21, vneed=4)
+ save big, machep, tiny
+c/
+c
+ data big/0.d+0/, machep/-1.d+0/, tiny/1.d+0/, zero/0.d+0/
+c/6
+c data vn(1,1),vn(2,1)/4hepsl,4hon../
+c data vn(1,2),vn(2,2)/4hphmn,4hfc../
+c data vn(1,3),vn(2,3)/4hphmx,4hfc../
+c data vn(1,4),vn(2,4)/4hdecf,4hac../
+c data vn(1,5),vn(2,5)/4hincf,4hac../
+c data vn(1,6),vn(2,6)/4hrdfc,4hmn../
+c data vn(1,7),vn(2,7)/4hrdfc,4hmx../
+c data vn(1,8),vn(2,8)/4htune,4hr1../
+c data vn(1,9),vn(2,9)/4htune,4hr2../
+c data vn(1,10),vn(2,10)/4htune,4hr3../
+c data vn(1,11),vn(2,11)/4htune,4hr4../
+c data vn(1,12),vn(2,12)/4htune,4hr5../
+c data vn(1,13),vn(2,13)/4hafct,4hol../
+c data vn(1,14),vn(2,14)/4hrfct,4hol../
+c data vn(1,15),vn(2,15)/4hxcto,4hl.../
+c data vn(1,16),vn(2,16)/4hxfto,4hl.../
+c data vn(1,17),vn(2,17)/4hlmax,4h0.../
+c data vn(1,18),vn(2,18)/4hlmax,4hs.../
+c data vn(1,19),vn(2,19)/4hscto,4hl.../
+c data vn(1,20),vn(2,20)/4hdini,4ht.../
+c data vn(1,21),vn(2,21)/4hdtin,4hit../
+c data vn(1,22),vn(2,22)/4hd0in,4hit../
+c data vn(1,23),vn(2,23)/4hdfac,4h..../
+c data vn(1,24),vn(2,24)/4hdltf,4hdc../
+c data vn(1,25),vn(2,25)/4hdltf,4hdj../
+c data vn(1,26),vn(2,26)/4hdelt,4ha0../
+c data vn(1,27),vn(2,27)/4hfuzz,4h..../
+c data vn(1,28),vn(2,28)/4hrlim,4hit../
+c data vn(1,29),vn(2,29)/4hcosm,4hin../
+c data vn(1,30),vn(2,30)/4hhube,4hrc../
+c data vn(1,31),vn(2,31)/4hrspt,4hol../
+c data vn(1,32),vn(2,32)/4hsigm,4hin../
+c data vn(1,33),vn(2,33)/4heta0,4h..../
+c data vn(1,34),vn(2,34)/4hbias,4h..../
+c/7
+ data vn(1,1),vn(2,1)/'epsl','on..'/
+ data vn(1,2),vn(2,2)/'phmn','fc..'/
+ data vn(1,3),vn(2,3)/'phmx','fc..'/
+ data vn(1,4),vn(2,4)/'decf','ac..'/
+ data vn(1,5),vn(2,5)/'incf','ac..'/
+ data vn(1,6),vn(2,6)/'rdfc','mn..'/
+ data vn(1,7),vn(2,7)/'rdfc','mx..'/
+ data vn(1,8),vn(2,8)/'tune','r1..'/
+ data vn(1,9),vn(2,9)/'tune','r2..'/
+ data vn(1,10),vn(2,10)/'tune','r3..'/
+ data vn(1,11),vn(2,11)/'tune','r4..'/
+ data vn(1,12),vn(2,12)/'tune','r5..'/
+ data vn(1,13),vn(2,13)/'afct','ol..'/
+ data vn(1,14),vn(2,14)/'rfct','ol..'/
+ data vn(1,15),vn(2,15)/'xcto','l...'/
+ data vn(1,16),vn(2,16)/'xfto','l...'/
+ data vn(1,17),vn(2,17)/'lmax','0...'/
+ data vn(1,18),vn(2,18)/'lmax','s...'/
+ data vn(1,19),vn(2,19)/'scto','l...'/
+ data vn(1,20),vn(2,20)/'dini','t...'/
+ data vn(1,21),vn(2,21)/'dtin','it..'/
+ data vn(1,22),vn(2,22)/'d0in','it..'/
+ data vn(1,23),vn(2,23)/'dfac','....'/
+ data vn(1,24),vn(2,24)/'dltf','dc..'/
+ data vn(1,25),vn(2,25)/'dltf','dj..'/
+ data vn(1,26),vn(2,26)/'delt','a0..'/
+ data vn(1,27),vn(2,27)/'fuzz','....'/
+ data vn(1,28),vn(2,28)/'rlim','it..'/
+ data vn(1,29),vn(2,29)/'cosm','in..'/
+ data vn(1,30),vn(2,30)/'hube','rc..'/
+ data vn(1,31),vn(2,31)/'rspt','ol..'/
+ data vn(1,32),vn(2,32)/'sigm','in..'/
+ data vn(1,33),vn(2,33)/'eta0','....'/
+ data vn(1,34),vn(2,34)/'bias','....'/
+c/
+c
+ data vm(1)/1.0d-3/, vm(2)/-0.99d+0/, vm(3)/1.0d-3/, vm(4)/1.0d-2/,
+ 1 vm(5)/1.2d+0/, vm(6)/1.d-2/, vm(7)/1.2d+0/, vm(8)/0.d+0/,
+ 2 vm(9)/0.d+0/, vm(10)/1.d-3/, vm(11)/-1.d+0/, vm(13)/0.d+0/,
+ 3 vm(15)/0.d+0/, vm(16)/0.d+0/, vm(19)/0.d+0/, vm(20)/-10.d+0/,
+ 4 vm(21)/0.d+0/, vm(22)/0.d+0/, vm(23)/0.d+0/, vm(27)/1.01d+0/,
+ 5 vm(28)/1.d+10/, vm(30)/0.d+0/, vm(31)/0.d+0/, vm(32)/0.d+0/,
+ 6 vm(34)/0.d+0/
+ data vx(1)/0.9d+0/, vx(2)/-1.d-3/, vx(3)/1.d+1/, vx(4)/0.8d+0/,
+ 1 vx(5)/1.d+2/, vx(6)/0.8d+0/, vx(7)/1.d+2/, vx(8)/0.5d+0/,
+ 2 vx(9)/0.5d+0/, vx(10)/1.d+0/, vx(11)/1.d+0/, vx(14)/0.1d+0/,
+ 3 vx(15)/1.d+0/, vx(16)/1.d+0/, vx(19)/1.d+0/, vx(23)/1.d+0/,
+ 4 vx(24)/1.d+0/, vx(25)/1.d+0/, vx(26)/1.d+0/, vx(27)/1.d+10/,
+ 5 vx(29)/1.d+0/, vx(31)/1.d+0/, vx(32)/1.d+0/, vx(33)/1.d+0/,
+ 6 vx(34)/1.d+0/
+c
+c/6
+c data varnm(1)/1hp/, varnm(2)/1hn/, sh(1)/1hs/, sh(2)/1hh/
+c data cngd(1),cngd(2),cngd(3)/4h---c,4hhang,4hed v/,
+c 1 dflt(1),dflt(2),dflt(3)/4hnond,4hefau,4hlt v/
+c/7
+ data varnm(1)/'p'/, varnm(2)/'n'/, sh(1)/'s'/, sh(2)/'h'/
+ data cngd(1),cngd(2),cngd(3)/'---c','hang','ed v'/,
+ 1 dflt(1),dflt(2),dflt(3)/'nond','efau','lt v'/
+c/
+ data ijmp/33/, jlim(1)/0/, jlim(2)/24/, ndflt(1)/32/, ndflt(2)/25/
+ data miniv(1)/80/, miniv(2)/59/
+c
+c............................... body ................................
+c
+ pu = 0
+ if (prunit .le. liv) pu = iv(prunit)
+ if (alg .lt. 1 .or. alg .gt. 2) go to 340
+ if (iv(1) .eq. 0) call deflt(alg, iv, liv, lv, v)
+ iv1 = iv(1)
+ if (iv1 .ne. 13 .and. iv1 .ne. 12) go to 10
+ miv1 = miniv(alg)
+ if (perm .le. liv) miv1 = max0(miv1, iv(perm) - 1)
+ if (ivneed .le. liv) miv2 = miv1 + max0(iv(ivneed), 0)
+ if (lastiv .le. liv) iv(lastiv) = miv2
+ if (liv .lt. miv1) go to 300
+ iv(ivneed) = 0
+ iv(lastv) = max0(iv(vneed), 0) + iv(lmat) - 1
+ iv(vneed) = 0
+ if (liv .lt. miv2) go to 300
+ if (lv .lt. iv(lastv)) go to 320
+ 10 if (alg .eq. iv(algsav)) go to 30
+ if (pu .ne. 0) write(pu,20) alg, iv(algsav)
+ 20 format(/39h the first parameter to deflt should be,i3,
+ 1 12h rather than,i3)
+ iv(1) = 82
+ go to 999
+ 30 if (iv1 .lt. 12 .or. iv1 .gt. 14) go to 60
+ if (n .ge. 1) go to 50
+ iv(1) = 81
+ if (pu .eq. 0) go to 999
+ write(pu,40) varnm(alg), n
+ 40 format(/8h /// bad,a1,2h =,i5)
+ go to 999
+ 50 if (iv1 .ne. 14) iv(nextiv) = iv(perm)
+ if (iv1 .ne. 14) iv(nextv) = iv(lmat)
+ if (iv1 .eq. 13) go to 999
+ k = iv(parsav) - epslon
+ call vdflt(alg, lv-k, v(k+1))
+ iv(dtype0) = 2 - alg
+ iv(oldn) = n
+ which(1) = dflt(1)
+ which(2) = dflt(2)
+ which(3) = dflt(3)
+ go to 110
+ 60 if (n .eq. iv(oldn)) go to 80
+ iv(1) = 17
+ if (pu .eq. 0) go to 999
+ write(pu,70) varnm(alg), iv(oldn), n
+ 70 format(/5h /// ,1a1,14h changed from ,i5,4h to ,i5)
+ go to 999
+c
+ 80 if (iv1 .le. 11 .and. iv1 .ge. 1) go to 100
+ iv(1) = 80
+ if (pu .ne. 0) write(pu,90) iv1
+ 90 format(/13h /// iv(1) =,i5,28h should be between 0 and 14.)
+ go to 999
+c
+ 100 which(1) = cngd(1)
+ which(2) = cngd(2)
+ which(3) = cngd(3)
+c
+ 110 if (iv1 .eq. 14) iv1 = 12
+ if (big .gt. tiny) go to 120
+ tiny = rmdcon(1)
+ machep = rmdcon(3)
+ big = rmdcon(6)
+ vm(12) = machep
+ vx(12) = big
+ vx(13) = big
+ vm(14) = machep
+ vm(17) = tiny
+ vx(17) = big
+ vm(18) = tiny
+ vx(18) = big
+ vx(20) = big
+ vx(21) = big
+ vx(22) = big
+ vm(24) = machep
+ vm(25) = machep
+ vm(26) = machep
+ vx(28) = rmdcon(5)
+ vm(29) = machep
+ vx(30) = big
+ vm(33) = machep
+ 120 m = 0
+ i = 1
+ j = jlim(alg)
+ k = epslon
+ ndfalt = ndflt(alg)
+ do 150 l = 1, ndfalt
+ vk = v(k)
+ if (vk .ge. vm(i) .and. vk .le. vx(i)) go to 140
+ m = k
+ if (pu .ne. 0) write(pu,130) vn(1,i), vn(2,i), k, vk,
+ 1 vm(i), vx(i)
+ 130 format(/6h /// ,2a4,5h.. v(,i2,3h) =,d11.3,7h should,
+ 1 11h be between,d11.3,4h and,d11.3)
+ 140 k = k + 1
+ i = i + 1
+ if (i .eq. j) i = ijmp
+ 150 continue
+c
+ if (iv(nvdflt) .eq. ndfalt) go to 170
+ iv(1) = 51
+ if (pu .eq. 0) go to 999
+ write(pu,160) iv(nvdflt), ndfalt
+ 160 format(/13h iv(nvdflt) =,i5,13h rather than ,i5)
+ go to 999
+ 170 if ((iv(dtype) .gt. 0 .or. v(dinit) .gt. zero) .and. iv1 .eq. 12)
+ 1 go to 200
+ do 190 i = 1, n
+ if (d(i) .gt. zero) go to 190
+ m = 18
+ if (pu .ne. 0) write(pu,180) i, d(i)
+ 180 format(/8h /// d(,i3,3h) =,d11.3,19h should be positive)
+ 190 continue
+ 200 if (m .eq. 0) go to 210
+ iv(1) = m
+ go to 999
+c
+ 210 if (pu .eq. 0 .or. iv(parprt) .eq. 0) go to 999
+ if (iv1 .ne. 12 .or. iv(inits) .eq. alg-1) go to 230
+ m = 1
+ write(pu,220) sh(alg), iv(inits)
+ 220 format(/22h nondefault values..../5h init,a1,14h..... iv(25) =,
+ 1 i3)
+ 230 if (iv(dtype) .eq. iv(dtype0)) go to 250
+ if (m .eq. 0) write(pu,260) which
+ m = 1
+ write(pu,240) iv(dtype)
+ 240 format(20h dtype..... iv(16) =,i3)
+ 250 i = 1
+ j = jlim(alg)
+ k = epslon
+ l = iv(parsav)
+ ndfalt = ndflt(alg)
+ do 290 ii = 1, ndfalt
+ if (v(k) .eq. v(l)) go to 280
+ if (m .eq. 0) write(pu,260) which
+ 260 format(/1h ,3a4,9halues..../)
+ m = 1
+ write(pu,270) vn(1,i), vn(2,i), k, v(k)
+ 270 format(1x,2a4,5h.. v(,i2,3h) =,d15.7)
+ 280 k = k + 1
+ l = l + 1
+ i = i + 1
+ if (i .eq. j) i = ijmp
+ 290 continue
+c
+ iv(dtype0) = iv(dtype)
+ parsv1 = iv(parsav)
+ call vcopy(iv(nvdflt), v(parsv1), v(epslon))
+ go to 999
+c
+ 300 iv(1) = 15
+ if (pu .eq. 0) go to 999
+ write(pu,310) liv, miv2
+ 310 format(/10h /// liv =,i5,17h must be at least,i5)
+ if (liv .lt. miv1) go to 999
+ if (lv .lt. iv(lastv)) go to 320
+ go to 999
+c
+ 320 iv(1) = 16
+ if (pu .eq. 0) go to 999
+ write(pu,330) lv, iv(lastv)
+ 330 format(/9h /// lv =,i5,17h must be at least,i5)
+ go to 999
+c
+ 340 iv(1) = 67
+ if (pu .eq. 0) go to 999
+ write(pu,350) alg
+ 350 format(/10h /// alg =,i5,15h must be 1 or 2)
+c
+ 999 return
+c *** last card of parck follows ***
+ end
+ double precision function reldst(p, d, x, x0)
+c
+c *** compute and return relative difference between x and x0 ***
+c *** nl2sol version 2.2 ***
+c
+ integer p
+ double precision d(p), x(p), x0(p)
+c/+
+ double precision dabs
+c/
+ integer i
+ double precision emax, t, xmax, zero
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+ emax = zero
+ xmax = zero
+ do 10 i = 1, p
+ t = dabs(d(i) * (x(i) - x0(i)))
+ if (emax .lt. t) emax = t
+ t = d(i) * (dabs(x(i)) + dabs(x0(i)))
+ if (xmax .lt. t) xmax = t
+ 10 continue
+ reldst = zero
+ if (xmax .gt. zero) reldst = emax / xmax
+ 999 return
+c *** last card of reldst follows ***
+ end
+c logical function stopx(idummy)
+c *****parameters...
+c integer idummy
+c
+c ..................................................................
+c
+c *****purpose...
+c this function may serve as the stopx (asynchronous interruption)
+c function for the nl2sol (nonlinear least-squares) package at
+c those installations which do not wish to implement a
+c dynamic stopx.
+c
+c *****algorithm notes...
+c at installations where the nl2sol system is used
+c interactively, this dummy stopx should be replaced by a
+c function that returns .true. if and only if the interrupt
+c (break) key has been pressed since the last call on stopx.
+c
+c ..................................................................
+c
+c stopx = .false.
+c return
+c end
+ subroutine vaxpy(p, w, a, x, y)
+c
+c *** set w = a*x + y -- w, x, y = p-vectors, a = scalar ***
+c
+ integer p
+ double precision a, w(p), x(p), y(p)
+c
+ integer i
+c
+ do 10 i = 1, p
+ 10 w(i) = a*x(i) + y(i)
+ return
+ end
+ subroutine vcopy(p, y, x)
+c
+c *** set y = x, where x and y are p-vectors ***
+c
+ integer p
+ double precision x(p), y(p)
+c
+ integer i
+c
+ do 10 i = 1, p
+ 10 y(i) = x(i)
+ return
+ end
+ subroutine vdflt(alg, lv, v)
+c
+c *** supply ***sol (version 2.3) default values to v ***
+c
+c *** alg = 1 means regression constants.
+c *** alg = 2 means general unconstrained optimization constants.
+c
+ integer alg, l
+ double precision v(lv)
+c/+
+ double precision dmax1
+c/
+ external rmdcon
+ double precision rmdcon
+c rmdcon... returns machine-dependent constants
+c
+ double precision machep, mepcrt, one, sqteps, three
+c
+c *** subscripts for v ***
+c
+ integer afctol, bias, cosmin, decfac, delta0, dfac, dinit, dltfdc,
+ 1 dltfdj, dtinit, d0init, epslon, eta0, fuzz, huberc,
+ 2 incfac, lmax0, lmaxs, phmnfc, phmxfc, rdfcmn, rdfcmx,
+ 3 rfctol, rlimit, rsptol, sctol, sigmin, tuner1, tuner2,
+ 4 tuner3, tuner4, tuner5, xctol, xftol
+c
+c/6
+c data one/1.d+0/, three/3.d+0/
+c/7
+ parameter (one=1.d+0, three=3.d+0)
+c/
+c
+c *** v subscript values ***
+c
+c/6
+c data afctol/31/, bias/43/, cosmin/47/, decfac/22/, delta0/44/,
+c 1 dfac/41/, dinit/38/, dltfdc/42/, dltfdj/43/, dtinit/39/,
+c 2 d0init/40/, epslon/19/, eta0/42/, fuzz/45/, huberc/48/,
+c 3 incfac/23/, lmax0/35/, lmaxs/36/, phmnfc/20/, phmxfc/21/,
+c 4 rdfcmn/24/, rdfcmx/25/, rfctol/32/, rlimit/46/, rsptol/49/,
+c 5 sctol/37/, sigmin/50/, tuner1/26/, tuner2/27/, tuner3/28/,
+c 6 tuner4/29/, tuner5/30/, xctol/33/, xftol/34/
+c/7
+ parameter (afctol=31, bias=43, cosmin=47, decfac=22, delta0=44,
+ 1 dfac=41, dinit=38, dltfdc=42, dltfdj=43, dtinit=39,
+ 2 d0init=40, epslon=19, eta0=42, fuzz=45, huberc=48,
+ 3 incfac=23, lmax0=35, lmaxs=36, phmnfc=20, phmxfc=21,
+ 4 rdfcmn=24, rdfcmx=25, rfctol=32, rlimit=46, rsptol=49,
+ 5 sctol=37, sigmin=50, tuner1=26, tuner2=27, tuner3=28,
+ 6 tuner4=29, tuner5=30, xctol=33, xftol=34)
+c/
+c
+c------------------------------- body --------------------------------
+c
+ machep = rmdcon(3)
+ v(afctol) = 1.d-20
+ if (machep .gt. 1.d-10) v(afctol) = machep**2
+ v(decfac) = 0.5d+0
+ sqteps = rmdcon(4)
+ v(dfac) = 0.6d+0
+ v(delta0) = sqteps
+ v(dtinit) = 1.d-6
+ mepcrt = machep ** (one/three)
+ v(d0init) = 1.d+0
+ v(epslon) = 0.1d+0
+ v(incfac) = 2.d+0
+ v(lmax0) = 1.d+0
+ v(lmaxs) = 1.d+0
+ v(phmnfc) = -0.1d+0
+ v(phmxfc) = 0.1d+0
+ v(rdfcmn) = 0.1d+0
+ v(rdfcmx) = 4.d+0
+ v(rfctol) = dmax1(1.d-10, mepcrt**2)
+ v(sctol) = v(rfctol)
+ v(tuner1) = 0.1d+0
+ v(tuner2) = 1.d-4
+ v(tuner3) = 0.75d+0
+ v(tuner4) = 0.5d+0
+ v(tuner5) = 0.75d+0
+ v(xctol) = sqteps
+ v(xftol) = 1.d+2 * machep
+c
+ if (alg .ge. 2) go to 10
+c
+c *** regression values
+c
+ v(cosmin) = dmax1(1.d-6, 1.d+2 * machep)
+ v(dinit) = 0.d+0
+ v(dltfdc) = mepcrt
+ v(dltfdj) = sqteps
+ v(fuzz) = 1.5d+0
+ v(huberc) = 0.7d+0
+ v(rlimit) = rmdcon(5)
+ v(rsptol) = 1.d-3
+ v(sigmin) = 1.d-4
+ go to 999
+c
+c *** general optimization values
+c
+ 10 v(bias) = 0.8d+0
+ v(dinit) = -1.0d+0
+ v(eta0) = 1.0d+3 * machep
+c
+ 999 return
+c *** last card of vdflt follows ***
+ end
+ subroutine vscopy(p, y, s)
+c
+c *** set p-vector y to scalar s ***
+c
+ integer p
+ double precision s, y(p)
+c
+ integer i
+c
+ do 10 i = 1, p
+ 10 y(i) = s
+ return
+ end
+ double precision function v2norm(p, x)
+c
+c *** return the 2-norm of the p-vector x, taking ***
+c *** care to avoid the most likely underflows. ***
+c
+ integer p
+ double precision x(p)
+c
+ integer i, j
+ double precision one, r, scale, sqteta, t, xi, zero
+c/+
+ double precision dabs, dsqrt
+c/
+ external rmdcon
+ double precision rmdcon
+c
+c/6
+c data one/1.d+0/, zero/0.d+0/
+c/7
+ parameter (one=1.d+0, zero=0.d+0)
+ save sqteta
+c/
+ data sqteta/0.d+0/
+c
+ if (p .gt. 0) go to 10
+ v2norm = zero
+ go to 999
+ 10 do 20 i = 1, p
+ if (x(i) .ne. zero) go to 30
+ 20 continue
+ v2norm = zero
+ go to 999
+c
+ 30 scale = dabs(x(i))
+ if (i .lt. p) go to 40
+ v2norm = scale
+ go to 999
+ 40 t = one
+ if (sqteta .eq. zero) sqteta = rmdcon(2)
+c
+c *** sqteta is (slightly larger than) the square root of the
+c *** smallest positive floating point number on the machine.
+c *** the tests involving sqteta are done to prevent underflows.
+c
+ j = i + 1
+ do 60 i = j, p
+ xi = dabs(x(i))
+ if (xi .gt. scale) go to 50
+ r = xi / scale
+ if (r .gt. sqteta) t = t + r*r
+ go to 60
+ 50 r = scale / xi
+ if (r .le. sqteta) r = zero
+ t = one + t * r*r
+ scale = xi
+ 60 continue
+c
+ v2norm = scale * dsqrt(t)
+ 999 return
+c *** last card of v2norm follows ***
+ end
+ subroutine humsl(n, d, x, calcf, calcgh, iv, liv, lv, v,
+ 1 uiparm, urparm, ufparm)
+c
+c *** minimize general unconstrained objective function using ***
+c *** (analytic) gradient and hessian provided by the caller. ***
+c
+ integer liv, lv, n
+ integer iv(liv), uiparm(1)
+ double precision d(n), x(n), v(lv), urparm(1)
+c dimension v(78 + n*(n+12)), uiparm(*), urparm(*)
+ external calcf, calcgh, ufparm
+c
+c------------------------------ discussion ---------------------------
+c
+c this routine is like sumsl, except that the subroutine para-
+c meter calcg of sumsl (which computes the gradient of the objec-
+c tive function) is replaced by the subroutine parameter calcgh,
+c which computes both the gradient and (lower triangle of the)
+c hessian of the objective function. the calling sequence is...
+c call calcgh(n, x, nf, g, h, uiparm, urparm, ufparm)
+c parameters n, x, nf, g, uiparm, urparm, and ufparm are the same
+c as for sumsl, while h is an array of length n*(n+1)/2 in which
+c calcgh must store the lower triangle of the hessian at x. start-
+c ing at h(1), calcgh must store the hessian entries in the order
+c (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), ...
+c the value printed (by itsum) in the column labelled stppar
+c is the levenberg-marquardt used in computing the current step.
+c zero means a full newton step. if the special case described in
+c ref. 1 is detected, then stppar is negated. the value printed
+c in the column labelled npreldf is zero if the current hessian
+c is not positive definite.
+c it sometimes proves worthwhile to let d be determined from the
+c diagonal of the hessian matrix by setting iv(dtype) = 1 and
+c v(dinit) = 0. the following iv and v components are relevant...
+c
+c iv(dtol)..... iv(59) gives the starting subscript in v of the dtol
+c array used when d is updated. (iv(dtol) can be
+c initialized by calling humsl with iv(1) = 13.)
+c iv(dtype).... iv(16) tells how the scale vector d should be chosen.
+c iv(dtype) .le. 0 means that d should not be updated, and
+c iv(dtype) .ge. 1 means that d should be updated as
+c described below with v(dfac). default = 0.
+c v(dfac)..... v(41) and the dtol and d0 arrays (see v(dtinit) and
+c v(d0init)) are used in updating the scale vector d when
+c iv(dtype) .gt. 0. (d is initialized according to
+c v(dinit), described in sumsl.) let
+c d1(i) = max(sqrt(abs(h(i,i))), v(dfac)*d(i)),
+c where h(i,i) is the i-th diagonal element of the current
+c hessian. if iv(dtype) = 1, then d(i) is set to d1(i)
+c unless d1(i) .lt. dtol(i), in which case d(i) is set to
+c max(d0(i), dtol(i)).
+c if iv(dtype) .ge. 2, then d is updated during the first
+c iteration as for iv(dtype) = 1 (after any initialization
+c due to v(dinit)) and is left unchanged thereafter.
+c default = 0.6.
+c v(dtinit)... v(39), if positive, is the value to which all components
+c of the dtol array (see v(dfac)) are initialized. if
+c v(dtinit) = 0, then it is assumed that the caller has
+c stored dtol in v starting at v(iv(dtol)).
+c default = 10**-6.
+c v(d0init)... v(40), if positive, is the value to which all components
+c of the d0 vector (see v(dfac)) are initialized. if
+c v(dfac) = 0, then it is assumed that the caller has
+c stored d0 in v starting at v(iv(dtol)+n). default = 1.0.
+c
+c *** reference ***
+c
+c 1. gay, d.m. (1981), computing optimal locally constrained steps,
+c siam j. sci. statist. comput. 2, pp. 186-197.
+c.
+c *** general ***
+c
+c coded by david m. gay (winter 1980). revised sept. 1982.
+c this subroutine was written in connection with research supported
+c in part by the national science foundation under grants
+c mcs-7600324 and mcs-7906671.
+c
+c---------------------------- declarations ---------------------------
+c
+ external deflt, humit
+c
+c deflt... provides default input values for iv and v.
+c humit... reverse-communication routine that does humsl algorithm.
+c
+ integer g1, h1, iv1, lh, nf
+ double precision f
+c
+c *** subscripts for iv ***
+c
+ integer g, h, nextv, nfcall, nfgcal, toobig, vneed
+c
+c/6
+c data nextv/47/, nfcall/6/, nfgcal/7/, g/28/, h/56/, toobig/2/,
+c 1 vneed/4/
+c/7
+ parameter (nextv=47, nfcall=6, nfgcal=7, g=28, h=56, toobig=2,
+ 1 vneed=4)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ lh = n * (n + 1) / 2
+ if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v)
+ if (iv(1) .eq. 12 .or. iv(1) .eq. 13)
+ 1 iv(vneed) = iv(vneed) + n*(n+3)/2
+ iv1 = iv(1)
+ if (iv1 .eq. 14) go to 10
+ if (iv1 .gt. 2 .and. iv1 .lt. 12) go to 10
+ g1 = 1
+ h1 = 1
+ if (iv1 .eq. 12) iv(1) = 13
+ go to 20
+c
+ 10 g1 = iv(g)
+ h1 = iv(h)
+c
+ 20 call humit(d, f, v(g1), v(h1), iv, lh, liv, lv, n, v, x)
+ if (iv(1) - 2) 30, 40, 50
+c
+ 30 nf = iv(nfcall)
+ call calcf(n, x, nf, f, uiparm, urparm, ufparm)
+ if (nf .le. 0) iv(toobig) = 1
+ go to 20
+c
+ 40 call calcgh(n, x, iv(nfgcal), v(g1), v(h1), uiparm, urparm,
+ 1 ufparm)
+ go to 20
+c
+ 50 if (iv(1) .ne. 14) go to 999
+c
+c *** storage allocation
+c
+ iv(g) = iv(nextv)
+ iv(h) = iv(g) + n
+ iv(nextv) = iv(h) + n*(n+1)/2
+ if (iv1 .ne. 13) go to 10
+c
+ 999 return
+c *** last card of humsl follows ***
+ end
+ subroutine humit(d, fx, g, h, iv, lh, liv, lv, n, v, x)
+c
+c *** carry out humsl (unconstrained minimization) iterations, using
+c *** hessian matrix provided by the caller.
+c
+c *** parameter declarations ***
+c
+ integer lh, liv, lv, n
+ integer iv(liv)
+ double precision d(n), fx, g(n), h(lh), v(lv), x(n)
+c
+c-------------------------- parameter usage --------------------------
+c
+c d.... scale vector.
+c fx... function value.
+c g.... gradient vector.
+c h.... lower triangle of the hessian, stored rowwise.
+c iv... integer value array.
+c lh... length of h = p*(p+1)/2.
+c liv.. length of iv (at least 60).
+c lv... length of v (at least 78 + n*(n+21)/2).
+c n.... number of variables (components in x and g).
+c v.... floating-point value array.
+c x.... parameter vector.
+c
+c *** discussion ***
+c
+c parameters iv, n, v, and x are the same as the corresponding
+c ones to humsl (which see), except that v can be shorter (since
+c the part of v that humsl uses for storing g and h is not needed).
+c moreover, compared with humsl, iv(1) may have the two additional
+c output values 1 and 2, which are explained below, as is the use
+c of iv(toobig) and iv(nfgcal). the value iv(g), which is an
+c output value from humsl, is not referenced by humit or the
+c subroutines it calls.
+c
+c iv(1) = 1 means the caller should set fx to f(x), the function value
+c at x, and call humit again, having changed none of the
+c other parameters. an exception occurs if f(x) cannot be
+c computed (e.g. if overflow would occur), which may happen
+c because of an oversized step. in this case the caller
+c should set iv(toobig) = iv(2) to 1, which will cause
+c humit to ignore fx and try a smaller step. the para-
+c meter nf that humsl passes to calcf (for possible use by
+c calcgh) is a copy of iv(nfcall) = iv(6).
+c iv(1) = 2 means the caller should set g to g(x), the gradient of f at
+c x, and h to the lower triangle of h(x), the hessian of f
+c at x, and call humit again, having changed none of the
+c other parameters except perhaps the scale vector d.
+c the parameter nf that humsl passes to calcg is
+c iv(nfgcal) = iv(7). if g(x) and h(x) cannot be evaluated,
+c then the caller may set iv(nfgcal) to 0, in which case
+c humit will return with iv(1) = 65.
+c note -- humit overwrites h with the lower triangle
+c of diag(d)**-1 * h(x) * diag(d)**-1.
+c.
+c *** general ***
+c
+c coded by david m. gay (winter 1980). revised sept. 1982.
+c this subroutine was written in connection with research supported
+c in part by the national science foundation under grants
+c mcs-7600324 and mcs-7906671.
+c
+c (see sumsl and humsl for references.)
+c
+c+++++++++++++++++++++++++++ declarations ++++++++++++++++++++++++++++
+c
+c *** local variables ***
+c
+ integer dg1, dummy, i, j, k, l, lstgst, nn1o2, step1,
+ 1 temp1, w1, x01
+ double precision t
+c
+c *** constants ***
+c
+ double precision one, onep2, zero
+c
+c *** no intrinsic functions ***
+c
+c *** external functions and subroutines ***
+c
+ external assst, deflt, dotprd, dupdu, gqtst, itsum, parck,
+ 1 reldst, slvmul, stopx, vaxpy, vcopy, vscopy, v2norm
+ logical stopx
+ double precision dotprd, reldst, v2norm
+c
+c assst.... assesses candidate step.
+c deflt.... provides default iv and v input values.
+c dotprd... returns inner product of two vectors.
+c dupdu.... updates scale vector d.
+c gqtst.... computes optimally locally constrained step.
+c itsum.... prints iteration summary and info on initial and final x.
+c parck.... checks validity of input iv and v values.
+c reldst... computes v(reldx) = relative step size.
+c slvmul... multiplies symmetric matrix times vector, given the lower
+c triangle of the matrix.
+c stopx.... returns .true. if the break key has been pressed.
+c vaxpy.... computes scalar times one vector plus another.
+c vcopy.... copies one vector to another.
+c vscopy... sets all elements of a vector to a scalar.
+c v2norm... returns the 2-norm of a vector.
+c
+c *** subscripts for iv and v ***
+c
+ integer cnvcod, dg, dgnorm, dinit, dstnrm, dtinit, dtol,
+ 1 dtype, d0init, f, f0, fdif, gtstep, incfac, irc, kagqt,
+ 2 lmat, lmax0, lmaxs, mode, model, mxfcal, mxiter, nextv,
+ 3 nfcall, nfgcal, ngcall, niter, preduc, radfac, radinc,
+ 4 radius, rad0, reldx, restor, step, stglim, stlstg, stppar,
+ 5 toobig, tuner4, tuner5, vneed, w, xirc, x0
+c
+c *** iv subscript values ***
+c
+c/6
+c data cnvcod/55/, dg/37/, dtol/59/, dtype/16/, irc/29/, kagqt/33/,
+c 1 lmat/42/, mode/35/, model/5/, mxfcal/17/, mxiter/18/,
+c 2 nextv/47/, nfcall/6/, nfgcal/7/, ngcall/30/, niter/31/,
+c 3 radinc/8/, restor/9/, step/40/, stglim/11/, stlstg/41/,
+c 4 toobig/2/, vneed/4/, w/34/, xirc/13/, x0/43/
+c/7
+ parameter (cnvcod=55, dg=37, dtol=59, dtype=16, irc=29, kagqt=33,
+ 1 lmat=42, mode=35, model=5, mxfcal=17, mxiter=18,
+ 2 nextv=47, nfcall=6, nfgcal=7, ngcall=30, niter=31,
+ 3 radinc=8, restor=9, step=40, stglim=11, stlstg=41,
+ 4 toobig=2, vneed=4, w=34, xirc=13, x0=43)
+c/
+c
+c *** v subscript values ***
+c
+c/6
+c data dgnorm/1/, dinit/38/, dstnrm/2/, dtinit/39/, d0init/40/,
+c 1 f/10/, f0/13/, fdif/11/, gtstep/4/, incfac/23/, lmax0/35/,
+c 2 lmaxs/36/, preduc/7/, radfac/16/, radius/8/, rad0/9/,
+c 3 reldx/17/, stppar/5/, tuner4/29/, tuner5/30/
+c/7
+ parameter (dgnorm=1, dinit=38, dstnrm=2, dtinit=39, d0init=40,
+ 1 f=10, f0=13, fdif=11, gtstep=4, incfac=23, lmax0=35,
+ 2 lmaxs=36, preduc=7, radfac=16, radius=8, rad0=9,
+ 3 reldx=17, stppar=5, tuner4=29, tuner5=30)
+c/
+c
+c/6
+c data one/1.d+0/, onep2/1.2d+0/, zero/0.d+0/
+c/7
+ parameter (one=1.d+0, onep2=1.2d+0, zero=0.d+0)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ i = iv(1)
+ if (i .eq. 1) go to 30
+ if (i .eq. 2) go to 40
+c
+c *** check validity of iv and v input values ***
+c
+ if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v)
+ if (iv(1) .eq. 12 .or. iv(1) .eq. 13)
+ 1 iv(vneed) = iv(vneed) + n*(n+21)/2 + 7
+ call parck(2, d, iv, liv, lv, n, v)
+ i = iv(1) - 2
+ if (i .gt. 12) go to 999
+ nn1o2 = n * (n + 1) / 2
+ if (lh .ge. nn1o2) go to (210,210,210,210,210,210,160,120,160,
+ 1 10,10,20), i
+ iv(1) = 66
+ go to 350
+c
+c *** storage allocation ***
+c
+ 10 iv(dtol) = iv(lmat) + nn1o2
+ iv(x0) = iv(dtol) + 2*n
+ iv(step) = iv(x0) + n
+ iv(stlstg) = iv(step) + n
+ iv(dg) = iv(stlstg) + n
+ iv(w) = iv(dg) + n
+ iv(nextv) = iv(w) + 4*n + 7
+ if (iv(1) .ne. 13) go to 20
+ iv(1) = 14
+ go to 999
+c
+c *** initialization ***
+c
+ 20 iv(niter) = 0
+ iv(nfcall) = 1
+ iv(ngcall) = 1
+ iv(nfgcal) = 1
+ iv(mode) = -1
+ iv(model) = 1
+ iv(stglim) = 1
+ iv(toobig) = 0
+ iv(cnvcod) = 0
+ iv(radinc) = 0
+ v(rad0) = zero
+ v(stppar) = zero
+ if (v(dinit) .ge. zero) call vscopy(n, d, v(dinit))
+ k = iv(dtol)
+ if (v(dtinit) .gt. zero) call vscopy(n, v(k), v(dtinit))
+ k = k + n
+ if (v(d0init) .gt. zero) call vscopy(n, v(k), v(d0init))
+ iv(1) = 1
+ go to 999
+c
+ 30 v(f) = fx
+ if (iv(mode) .ge. 0) go to 210
+ iv(1) = 2
+ if (iv(toobig) .eq. 0) go to 999
+ iv(1) = 63
+ go to 350
+c
+c *** make sure gradient could be computed ***
+c
+ 40 if (iv(nfgcal) .ne. 0) go to 50
+ iv(1) = 65
+ go to 350
+c
+c *** update the scale vector d ***
+c
+ 50 dg1 = iv(dg)
+ if (iv(dtype) .le. 0) go to 70
+ k = dg1
+ j = 0
+ do 60 i = 1, n
+ j = j + i
+ v(k) = h(j)
+ k = k + 1
+ 60 continue
+ call dupdu(d, v(dg1), iv, liv, lv, n, v)
+c
+c *** compute scaled gradient and its norm ***
+c
+ 70 dg1 = iv(dg)
+ k = dg1
+ do 80 i = 1, n
+ v(k) = g(i) / d(i)
+ k = k + 1
+ 80 continue
+ v(dgnorm) = v2norm(n, v(dg1))
+c
+c *** compute scaled hessian ***
+c
+ k = 1
+ do 100 i = 1, n
+ t = one / d(i)
+ do 90 j = 1, i
+ h(k) = t * h(k) / d(j)
+ k = k + 1
+ 90 continue
+ 100 continue
+c
+ if (iv(cnvcod) .ne. 0) go to 340
+ if (iv(mode) .eq. 0) go to 300
+c
+c *** allow first step to have scaled 2-norm at most v(lmax0) ***
+c
+ v(radius) = v(lmax0)
+c
+ iv(mode) = 0
+c
+c
+c----------------------------- main loop -----------------------------
+c
+c
+c *** print iteration summary, check iteration limit ***
+c
+ 110 call itsum(d, g, iv, liv, lv, n, v, x)
+ 120 k = iv(niter)
+ if (k .lt. iv(mxiter)) go to 130
+ iv(1) = 10
+ go to 350
+c
+ 130 iv(niter) = k + 1
+c
+c *** initialize for start of next iteration ***
+c
+ dg1 = iv(dg)
+ x01 = iv(x0)
+ v(f0) = v(f)
+ iv(irc) = 4
+ iv(kagqt) = -1
+c
+c *** copy x to x0 ***
+c
+ call vcopy(n, v(x01), x)
+c
+c *** update radius ***
+c
+ if (k .eq. 0) go to 150
+ step1 = iv(step)
+ k = step1
+ do 140 i = 1, n
+ v(k) = d(i) * v(k)
+ k = k + 1
+ 140 continue
+ v(radius) = v(radfac) * v2norm(n, v(step1))
+c
+c *** check stopx and function evaluation limit ***
+c
+C AL 4/30/95
+ dummy=iv(nfcall)
+ 150 if (.not. stopx(dummy)) go to 170
+ iv(1) = 11
+ go to 180
+c
+c *** come here when restarting after func. eval. limit or stopx.
+c
+ 160 if (v(f) .ge. v(f0)) go to 170
+ v(radfac) = one
+ k = iv(niter)
+ go to 130
+c
+ 170 if (iv(nfcall) .lt. iv(mxfcal)) go to 190
+ iv(1) = 9
+ 180 if (v(f) .ge. v(f0)) go to 350
+c
+c *** in case of stopx or function evaluation limit with
+c *** improved v(f), evaluate the gradient at x.
+c
+ iv(cnvcod) = iv(1)
+ go to 290
+c
+c. . . . . . . . . . . . . compute candidate step . . . . . . . . . .
+c
+ 190 step1 = iv(step)
+ dg1 = iv(dg)
+ l = iv(lmat)
+ w1 = iv(w)
+ call gqtst(d, v(dg1), h, iv(kagqt), v(l), n, v(step1), v, v(w1))
+ if (iv(irc) .eq. 6) go to 210
+c
+c *** check whether evaluating f(x0 + step) looks worthwhile ***
+c
+ if (v(dstnrm) .le. zero) go to 210
+ if (iv(irc) .ne. 5) go to 200
+ if (v(radfac) .le. one) go to 200
+ if (v(preduc) .le. onep2 * v(fdif)) go to 210
+c
+c *** compute f(x0 + step) ***
+c
+ 200 x01 = iv(x0)
+ step1 = iv(step)
+ call vaxpy(n, x, one, v(step1), v(x01))
+ iv(nfcall) = iv(nfcall) + 1
+ iv(1) = 1
+ iv(toobig) = 0
+ go to 999
+c
+c. . . . . . . . . . . . . assess candidate step . . . . . . . . . . .
+c
+ 210 x01 = iv(x0)
+ v(reldx) = reldst(n, d, x, v(x01))
+ call assst(iv, liv, lv, v)
+ step1 = iv(step)
+ lstgst = iv(stlstg)
+ if (iv(restor) .eq. 1) call vcopy(n, x, v(x01))
+ if (iv(restor) .eq. 2) call vcopy(n, v(lstgst), v(step1))
+ if (iv(restor) .ne. 3) go to 220
+ call vcopy(n, v(step1), v(lstgst))
+ call vaxpy(n, x, one, v(step1), v(x01))
+ v(reldx) = reldst(n, d, x, v(x01))
+c
+ 220 k = iv(irc)
+ go to (230,260,260,260,230,240,250,250,250,250,250,250,330,300), k
+c
+c *** recompute step with new radius ***
+c
+ 230 v(radius) = v(radfac) * v(dstnrm)
+ go to 150
+c
+c *** compute step of length v(lmaxs) for singular convergence test.
+c
+ 240 v(radius) = v(lmaxs)
+ go to 190
+c
+c *** convergence or false convergence ***
+c
+ 250 iv(cnvcod) = k - 4
+ if (v(f) .ge. v(f0)) go to 340
+ if (iv(xirc) .eq. 14) go to 340
+ iv(xirc) = 14
+c
+c. . . . . . . . . . . . process acceptable step . . . . . . . . . . .
+c
+ 260 if (iv(irc) .ne. 3) go to 290
+ temp1 = lstgst
+c
+c *** prepare for gradient tests ***
+c *** set temp1 = hessian * step + g(x0)
+c *** = diag(d) * (h * step + g(x0))
+c
+c use x0 vector as temporary.
+ k = x01
+ do 270 i = 1, n
+ v(k) = d(i) * v(step1)
+ k = k + 1
+ step1 = step1 + 1
+ 270 continue
+ call slvmul(n, v(temp1), h, v(x01))
+ do 280 i = 1, n
+ v(temp1) = d(i) * v(temp1) + g(i)
+ temp1 = temp1 + 1
+ 280 continue
+c
+c *** compute gradient and hessian ***
+c
+ 290 iv(ngcall) = iv(ngcall) + 1
+ iv(1) = 2
+ go to 999
+c
+ 300 iv(1) = 2
+ if (iv(irc) .ne. 3) go to 110
+c
+c *** set v(radfac) by gradient tests ***
+c
+ temp1 = iv(stlstg)
+ step1 = iv(step)
+c
+c *** set temp1 = diag(d)**-1 * (hessian*step + (g(x0)-g(x))) ***
+c
+ k = temp1
+ do 310 i = 1, n
+ v(k) = (v(k) - g(i)) / d(i)
+ k = k + 1
+ 310 continue
+c
+c *** do gradient tests ***
+c
+ if (v2norm(n, v(temp1)) .le. v(dgnorm) * v(tuner4)) go to 320
+ if (dotprd(n, g, v(step1))
+ 1 .ge. v(gtstep) * v(tuner5)) go to 110
+ 320 v(radfac) = v(incfac)
+ go to 110
+c
+c. . . . . . . . . . . . . . misc. details . . . . . . . . . . . . . .
+c
+c *** bad parameters to assess ***
+c
+ 330 iv(1) = 64
+ go to 350
+c
+c *** print summary of final iteration and other requested items ***
+c
+ 340 iv(1) = iv(cnvcod)
+ iv(cnvcod) = 0
+ 350 call itsum(d, g, iv, liv, lv, n, v, x)
+c
+ 999 return
+c
+c *** last card of humit follows ***
+ end
+ subroutine dupdu(d, hdiag, iv, liv, lv, n, v)
+c
+c *** update scale vector d for humsl ***
+c
+c *** parameter declarations ***
+c
+ integer liv, lv, n
+ integer iv(liv)
+ double precision d(n), hdiag(n), v(lv)
+c
+c *** local variables ***
+c
+ integer dtoli, d0i, i
+ double precision t, vdfac
+c
+c *** intrinsic functions ***
+c/+
+ double precision dabs, dmax1, dsqrt
+c/
+c *** subscripts for iv and v ***
+c
+ integer dfac, dtol, dtype, niter
+c/6
+c data dfac/41/, dtol/59/, dtype/16/, niter/31/
+c/7
+ parameter (dfac=41, dtol=59, dtype=16, niter=31)
+c/
+c
+c------------------------------- body --------------------------------
+c
+ i = iv(dtype)
+ if (i .eq. 1) go to 10
+ if (iv(niter) .gt. 0) go to 999
+c
+ 10 dtoli = iv(dtol)
+ d0i = dtoli + n
+ vdfac = v(dfac)
+ do 20 i = 1, n
+ t = dmax1(dsqrt(dabs(hdiag(i))), vdfac*d(i))
+ if (t .lt. v(dtoli)) t = dmax1(v(dtoli), v(d0i))
+ d(i) = t
+ dtoli = dtoli + 1
+ d0i = d0i + 1
+ 20 continue
+c
+ 999 return
+c *** last card of dupdu follows ***
+ end
+ subroutine gqtst(d, dig, dihdi, ka, l, p, step, v, w)
+c
+c *** compute goldfeld-quandt-trotter step by more-hebden technique ***
+c *** (nl2sol version 2.2), modified a la more and sorensen ***
+c
+c *** parameter declarations ***
+c
+ integer ka, p
+cal double precision d(p), dig(p), dihdi(1), l(1), v(21), step(p),
+cal 1 w(1)
+ double precision d(p), dig(p), dihdi(p*(p+1)/2), l(p*(p+1)/2),
+ 1 v(21), step(p),w(4*p+7)
+c dimension dihdi(p*(p+1)/2), l(p*(p+1)/2), w(4*p+7)
+c
+c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+c
+c *** purpose ***
+c
+c given the (compactly stored) lower triangle of a scaled
+c hessian (approximation) and a nonzero scaled gradient vector,
+c this subroutine computes a goldfeld-quandt-trotter step of
+c approximate length v(radius) by the more-hebden technique. in
+c other words, step is computed to (approximately) minimize
+c psi(step) = (g**t)*step + 0.5*(step**t)*h*step such that the
+c 2-norm of d*step is at most (approximately) v(radius), where
+c g is the gradient, h is the hessian, and d is a diagonal
+c scale matrix whose diagonal is stored in the parameter d.
+c (gqtst assumes dig = d**-1 * g and dihdi = d**-1 * h * d**-1.)
+c
+c *** parameter description ***
+c
+c d (in) = the scale vector, i.e. the diagonal of the scale
+c matrix d mentioned above under purpose.
+c dig (in) = the scaled gradient vector, d**-1 * g. if g = 0, then
+c step = 0 and v(stppar) = 0 are returned.
+c dihdi (in) = lower triangle of the scaled hessian (approximation),
+c i.e., d**-1 * h * d**-1, stored compactly by rows., i.e.,
+c in the order (1,1), (2,1), (2,2), (3,1), (3,2), etc.
+c ka (i/o) = the number of hebden iterations (so far) taken to deter-
+c mine step. ka .lt. 0 on input means this is the first
+c attempt to determine step (for the present dig and dihdi)
+c -- ka is initialized to 0 in this case. output with
+c ka = 0 (or v(stppar) = 0) means step = -(h**-1)*g.
+c l (i/o) = workspace of length p*(p+1)/2 for cholesky factors.
+c p (in) = number of parameters -- the hessian is a p x p matrix.
+c step (i/o) = the step computed.
+c v (i/o) contains various constants and variables described below.
+c w (i/o) = workspace of length 4*p + 6.
+c
+c *** entries in v ***
+c
+c v(dgnorm) (i/o) = 2-norm of (d**-1)*g.
+c v(dstnrm) (output) = 2-norm of d*step.
+c v(dst0) (i/o) = 2-norm of d*(h**-1)*g (for pos. def. h only), or
+c overestimate of smallest eigenvalue of (d**-1)*h*(d**-1).
+c v(epslon) (in) = max. rel. error allowed for psi(step). for the
+c step returned, psi(step) will exceed its optimal value
+c by less than -v(epslon)*psi(step). suggested value = 0.1.
+c v(gtstep) (out) = inner product between g and step.
+c v(nreduc) (out) = psi(-(h**-1)*g) = psi(newton step) (for pos. def.
+c h only -- v(nreduc) is set to zero otherwise).
+c v(phmnfc) (in) = tol. (together with v(phmxfc)) for accepting step
+c (more*s sigma). the error v(dstnrm) - v(radius) must lie
+c between v(phmnfc)*v(radius) and v(phmxfc)*v(radius).
+c v(phmxfc) (in) (see v(phmnfc).)
+c suggested values -- v(phmnfc) = -0.25, v(phmxfc) = 0.5.
+c v(preduc) (out) = psi(step) = predicted obj. func. reduction for step.
+c v(radius) (in) = radius of current (scaled) trust region.
+c v(rad0) (i/o) = value of v(radius) from previous call.
+c v(stppar) (i/o) is normally the marquardt parameter, i.e. the alpha
+c described below under algorithm notes. if h + alpha*d**2
+c (see algorithm notes) is (nearly) singular, however,
+c then v(stppar) = -alpha.
+c
+c *** usage notes ***
+c
+c if it is desired to recompute step using a different value of
+c v(radius), then this routine may be restarted by calling it
+c with all parameters unchanged except v(radius). (this explains
+c why step and w are listed as i/o). on an initial call (one with
+c ka .lt. 0), step and w need not be initialized and only compo-
+c nents v(epslon), v(stppar), v(phmnfc), v(phmxfc), v(radius), and
+c v(rad0) of v must be initialized.
+c
+c *** algorithm notes ***
+c
+c the desired g-q-t step (ref. 2, 3, 4, 6) satisfies
+c (h + alpha*d**2)*step = -g for some nonnegative alpha such that
+c h + alpha*d**2 is positive semidefinite. alpha and step are
+c computed by a scheme analogous to the one described in ref. 5.
+c estimates of the smallest and largest eigenvalues of the hessian
+c are obtained from the gerschgorin circle theorem enhanced by a
+c simple form of the scaling described in ref. 7. cases in which
+c h + alpha*d**2 is nearly (or exactly) singular are handled by
+c the technique discussed in ref. 2. in these cases, a step of
+c (exact) length v(radius) is returned for which psi(step) exceeds
+c its optimal value by less than -v(epslon)*psi(step). the test
+c suggested in ref. 6 for detecting the special case is performed
+c once two matrix factorizations have been done -- doing so sooner
+c seems to degrade the performance of optimization routines that
+c call this routine.
+c
+c *** functions and subroutines called ***
+c
+c dotprd - returns inner product of two vectors.
+c litvmu - applies inverse-transpose of compact lower triang. matrix.
+c livmul - applies inverse of compact lower triang. matrix.
+c lsqrt - finds cholesky factor (of compactly stored lower triang.).
+c lsvmin - returns approx. to min. sing. value of lower triang. matrix.
+c rmdcon - returns machine-dependent constants.
+c v2norm - returns 2-norm of a vector.
+c
+c *** references ***
+c
+c 1. dennis, j.e., gay, d.m., and welsch, r.e. (1981), an adaptive
+c nonlinear least-squares algorithm, acm trans. math.
+c software, vol. 7, no. 3.
+c 2. gay, d.m. (1981), computing optimal locally constrained steps,
+c siam j. sci. statist. computing, vol. 2, no. 2, pp.
+c 186-197.
+c 3. goldfeld, s.m., quandt, r.e., and trotter, h.f. (1966),
+c maximization by quadratic hill-climbing, econometrica 34,
+c pp. 541-551.
+c 4. hebden, m.d. (1973), an algorithm for minimization using exact
+c second derivatives, report t.p. 515, theoretical physics
+c div., a.e.r.e. harwell, oxon., england.
+c 5. more, j.j. (1978), the levenberg-marquardt algorithm, implemen-
+c tation and theory, pp.105-116 of springer lecture notes
+c in mathematics no. 630, edited by g.a. watson, springer-
+c verlag, berlin and new york.
+c 6. more, j.j., and sorensen, d.c. (1981), computing a trust region
+c step, technical report anl-81-83, argonne national lab.
+c 7. varga, r.s. (1965), minimal gerschgorin sets, pacific j. math. 15,
+c pp. 719-729.
+c
+c *** general ***
+c
+c coded by david m. gay.
+c this subroutine was written in connection with research
+c supported by the national science foundation under grants
+c mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989, and
+c mcs-7906671.
+c
+c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+c
+c *** local variables ***
+c
+ logical restrt
+ integer dggdmx, diag, diag0, dstsav, emax, emin, i, im1, inc, irc,
+ 1 j, k, kalim, kamin, k1, lk0, phipin, q, q0, uk0, x
+ double precision alphak, aki, akk, delta, dst, eps, gtsta, lk,
+ 1 oldphi, phi, phimax, phimin, psifac, rad, radsq,
+ 2 root, si, sk, sw, t, twopsi, t1, t2, uk, wi
+c
+c *** constants ***
+ double precision big, dgxfac, epsfac, four, half, kappa, negone,
+ 1 one, p001, six, three, two, zero
+c
+c *** intrinsic functions ***
+c/+
+ double precision dabs, dmax1, dmin1, dsqrt
+c/
+c *** external functions and subroutines ***
+c
+ external dotprd, litvmu, livmul, lsqrt, lsvmin, rmdcon, v2norm
+ double precision dotprd, lsvmin, rmdcon, v2norm
+c
+c *** subscripts for v ***
+c
+ integer dgnorm, dstnrm, dst0, epslon, gtstep, stppar, nreduc,
+ 1 phmnfc, phmxfc, preduc, radius, rad0
+c/6
+c data dgnorm/1/, dstnrm/2/, dst0/3/, epslon/19/, gtstep/4/,
+c 1 nreduc/6/, phmnfc/20/, phmxfc/21/, preduc/7/, radius/8/,
+c 2 rad0/9/, stppar/5/
+c/7
+ parameter (dgnorm=1, dstnrm=2, dst0=3, epslon=19, gtstep=4,
+ 1 nreduc=6, phmnfc=20, phmxfc=21, preduc=7, radius=8,
+ 2 rad0=9, stppar=5)
+c/
+c
+c/6
+c data epsfac/50.0d+0/, four/4.0d+0/, half/0.5d+0/,
+c 1 kappa/2.0d+0/, negone/-1.0d+0/, one/1.0d+0/, p001/1.0d-3/,
+c 2 six/6.0d+0/, three/3.0d+0/, two/2.0d+0/, zero/0.0d+0/
+c/7
+ parameter (epsfac=50.0d+0, four=4.0d+0, half=0.5d+0,
+ 1 kappa=2.0d+0, negone=-1.0d+0, one=1.0d+0, p001=1.0d-3,
+ 2 six=6.0d+0, three=3.0d+0, two=2.0d+0, zero=0.0d+0)
+ save dgxfac
+c/
+ data big/0.d+0/, dgxfac/0.d+0/
+c
+c *** body ***
+c
+c *** store largest abs. entry in (d**-1)*h*(d**-1) at w(dggdmx).
+ dggdmx = p + 1
+c *** store gerschgorin over- and underestimates of the largest
+c *** and smallest eigenvalues of (d**-1)*h*(d**-1) at w(emax)
+c *** and w(emin) respectively.
+ emax = dggdmx + 1
+ emin = emax + 1
+c *** for use in recomputing step, the final values of lk, uk, dst,
+c *** and the inverse derivative of more*s phi at 0 (for pos. def.
+c *** h) are stored in w(lk0), w(uk0), w(dstsav), and w(phipin)
+c *** respectively.
+ lk0 = emin + 1
+ phipin = lk0 + 1
+ uk0 = phipin + 1
+ dstsav = uk0 + 1
+c *** store diag of (d**-1)*h*(d**-1) in w(diag),...,w(diag0+p).
+ diag0 = dstsav
+ diag = diag0 + 1
+c *** store -d*step in w(q),...,w(q0+p).
+ q0 = diag0 + p
+ q = q0 + 1
+c *** allocate storage for scratch vector x ***
+ x = q + p
+ rad = v(radius)
+ radsq = rad**2
+c *** phitol = max. error allowed in dst = v(dstnrm) = 2-norm of
+c *** d*step.
+ phimax = v(phmxfc) * rad
+ phimin = v(phmnfc) * rad
+ psifac = two * v(epslon) / (three * (four * (v(phmnfc) + one) *
+ 1 (kappa + one) + kappa + two) * rad**2)
+c *** oldphi is used to detect limits of numerical accuracy. if
+c *** we recompute step and it does not change, then we accept it.
+ oldphi = zero
+ eps = v(epslon)
+ irc = 0
+ restrt = .false.
+ kalim = ka + 50
+c
+c *** start or restart, depending on ka ***
+c
+ if (ka .ge. 0) go to 290
+c
+c *** fresh start ***
+c
+ k = 0
+ uk = negone
+ ka = 0
+ kalim = 50
+ v(dgnorm) = v2norm(p, dig)
+ v(nreduc) = zero
+ v(dst0) = zero
+ kamin = 3
+ if (v(dgnorm) .eq. zero) kamin = 0
+c
+c *** store diag(dihdi) in w(diag0+1),...,w(diag0+p) ***
+c
+ j = 0
+ do 10 i = 1, p
+ j = j + i
+ k1 = diag0 + i
+ w(k1) = dihdi(j)
+ 10 continue
+c
+c *** determine w(dggdmx), the largest element of dihdi ***
+c
+ t1 = zero
+ j = p * (p + 1) / 2
+ do 20 i = 1, j
+ t = dabs(dihdi(i))
+ if (t1 .lt. t) t1 = t
+ 20 continue
+ w(dggdmx) = t1
+c
+c *** try alpha = 0 ***
+c
+ 30 call lsqrt(1, p, l, dihdi, irc)
+ if (irc .eq. 0) go to 50
+c *** indef. h -- underestimate smallest eigenvalue, use this
+c *** estimate to initialize lower bound lk on alpha.
+ j = irc*(irc+1)/2
+ t = l(j)
+ l(j) = one
+ do 40 i = 1, irc
+ 40 w(i) = zero
+ w(irc) = one
+ call litvmu(irc, w, l, w)
+ t1 = v2norm(irc, w)
+ lk = -t / t1 / t1
+ v(dst0) = -lk
+ if (restrt) go to 210
+ go to 70
+c
+c *** positive definite h -- compute unmodified newton step. ***
+ 50 lk = zero
+ t = lsvmin(p, l, w(q), w(q))
+ if (t .ge. one) go to 60
+ if (big .le. zero) big = rmdcon(6)
+ if (v(dgnorm) .ge. t*t*big) go to 70
+ 60 call livmul(p, w(q), l, dig)
+ gtsta = dotprd(p, w(q), w(q))
+ v(nreduc) = half * gtsta
+ call litvmu(p, w(q), l, w(q))
+ dst = v2norm(p, w(q))
+ v(dst0) = dst
+ phi = dst - rad
+ if (phi .le. phimax) go to 260
+ if (restrt) go to 210
+c
+c *** prepare to compute gerschgorin estimates of largest (and
+c *** smallest) eigenvalues. ***
+c
+ 70 k = 0
+ do 100 i = 1, p
+ wi = zero
+ if (i .eq. 1) go to 90
+ im1 = i - 1
+ do 80 j = 1, im1
+ k = k + 1
+ t = dabs(dihdi(k))
+ wi = wi + t
+ w(j) = w(j) + t
+ 80 continue
+ 90 w(i) = wi
+ k = k + 1
+ 100 continue
+c
+c *** (under-)estimate smallest eigenvalue of (d**-1)*h*(d**-1) ***
+c
+ k = 1
+ t1 = w(diag) - w(1)
+ if (p .le. 1) go to 120
+ do 110 i = 2, p
+ j = diag0 + i
+ t = w(j) - w(i)
+ if (t .ge. t1) go to 110
+ t1 = t
+ k = i
+ 110 continue
+c
+ 120 sk = w(k)
+ j = diag0 + k
+ akk = w(j)
+ k1 = k*(k-1)/2 + 1
+ inc = 1
+ t = zero
+ do 150 i = 1, p
+ if (i .eq. k) go to 130
+ aki = dabs(dihdi(k1))
+ si = w(i)
+ j = diag0 + i
+ t1 = half * (akk - w(j) + si - aki)
+ t1 = t1 + dsqrt(t1*t1 + sk*aki)
+ if (t .lt. t1) t = t1
+ if (i .lt. k) go to 140
+ 130 inc = i
+ 140 k1 = k1 + inc
+ 150 continue
+c
+ w(emin) = akk - t
+ uk = v(dgnorm)/rad - w(emin)
+ if (v(dgnorm) .eq. zero) uk = uk + p001 + p001*uk
+ if (uk .le. zero) uk = p001
+c
+c *** compute gerschgorin (over-)estimate of largest eigenvalue ***
+c
+ k = 1
+ t1 = w(diag) + w(1)
+ if (p .le. 1) go to 170
+ do 160 i = 2, p
+ j = diag0 + i
+ t = w(j) + w(i)
+ if (t .le. t1) go to 160
+ t1 = t
+ k = i
+ 160 continue
+c
+ 170 sk = w(k)
+ j = diag0 + k
+ akk = w(j)
+ k1 = k*(k-1)/2 + 1
+ inc = 1
+ t = zero
+ do 200 i = 1, p
+ if (i .eq. k) go to 180
+ aki = dabs(dihdi(k1))
+ si = w(i)
+ j = diag0 + i
+ t1 = half * (w(j) + si - aki - akk)
+ t1 = t1 + dsqrt(t1*t1 + sk*aki)
+ if (t .lt. t1) t = t1
+ if (i .lt. k) go to 190
+ 180 inc = i
+ 190 k1 = k1 + inc
+ 200 continue
+c
+ w(emax) = akk + t
+ lk = dmax1(lk, v(dgnorm)/rad - w(emax))
+c
+c *** alphak = current value of alpha (see alg. notes above). we
+c *** use more*s scheme for initializing it.
+ alphak = dabs(v(stppar)) * v(rad0)/rad
+c
+ if (irc .ne. 0) go to 210
+c
+c *** compute l0 for positive definite h ***
+c
+ call livmul(p, w, l, w(q))
+ t = v2norm(p, w)
+ w(phipin) = dst / t / t
+ lk = dmax1(lk, phi*w(phipin))
+c
+c *** safeguard alphak and add alphak*i to (d**-1)*h*(d**-1) ***
+c
+ 210 ka = ka + 1
+ if (-v(dst0) .ge. alphak .or. alphak .lt. lk .or. alphak .ge. uk)
+ 1 alphak = uk * dmax1(p001, dsqrt(lk/uk))
+ if (alphak .le. zero) alphak = half * uk
+ if (alphak .le. zero) alphak = uk
+ k = 0
+ do 220 i = 1, p
+ k = k + i
+ j = diag0 + i
+ dihdi(k) = w(j) + alphak
+ 220 continue
+c
+c *** try computing cholesky decomposition ***
+c
+ call lsqrt(1, p, l, dihdi, irc)
+ if (irc .eq. 0) go to 240
+c
+c *** (d**-1)*h*(d**-1) + alphak*i is indefinite -- overestimate
+c *** smallest eigenvalue for use in updating lk ***
+c
+ j = (irc*(irc+1))/2
+ t = l(j)
+ l(j) = one
+ do 230 i = 1, irc
+ 230 w(i) = zero
+ w(irc) = one
+ call litvmu(irc, w, l, w)
+ t1 = v2norm(irc, w)
+ lk = alphak - t/t1/t1
+ v(dst0) = -lk
+ go to 210
+c
+c *** alphak makes (d**-1)*h*(d**-1) positive definite.
+c *** compute q = -d*step, check for convergence. ***
+c
+ 240 call livmul(p, w(q), l, dig)
+ gtsta = dotprd(p, w(q), w(q))
+ call litvmu(p, w(q), l, w(q))
+ dst = v2norm(p, w(q))
+ phi = dst - rad
+ if (phi .le. phimax .and. phi .ge. phimin) go to 270
+ if (phi .eq. oldphi) go to 270
+ oldphi = phi
+ if (phi .lt. zero) go to 330
+c
+c *** unacceptable alphak -- update lk, uk, alphak ***
+c
+ 250 if (ka .ge. kalim) go to 270
+c *** the following dmin1 is necessary because of restarts ***
+ if (phi .lt. zero) uk = dmin1(uk, alphak)
+c *** kamin = 0 only iff the gradient vanishes ***
+ if (kamin .eq. 0) go to 210
+ call livmul(p, w, l, w(q))
+ t1 = v2norm(p, w)
+ alphak = alphak + (phi/t1) * (dst/t1) * (dst/rad)
+ lk = dmax1(lk, alphak)
+ go to 210
+c
+c *** acceptable step on first try ***
+c
+ 260 alphak = zero
+c
+c *** successful step in general. compute step = -(d**-1)*q ***
+c
+ 270 do 280 i = 1, p
+ j = q0 + i
+ step(i) = -w(j)/d(i)
+ 280 continue
+ v(gtstep) = -gtsta
+ v(preduc) = half * (dabs(alphak)*dst*dst + gtsta)
+ go to 410
+c
+c
+c *** restart with new radius ***
+c
+ 290 if (v(dst0) .le. zero .or. v(dst0) - rad .gt. phimax) go to 310
+c
+c *** prepare to return newton step ***
+c
+ restrt = .true.
+ ka = ka + 1
+ k = 0
+ do 300 i = 1, p
+ k = k + i
+ j = diag0 + i
+ dihdi(k) = w(j)
+ 300 continue
+ uk = negone
+ go to 30
+c
+ 310 kamin = ka + 3
+ if (v(dgnorm) .eq. zero) kamin = 0
+ if (ka .eq. 0) go to 50
+c
+ dst = w(dstsav)
+ alphak = dabs(v(stppar))
+ phi = dst - rad
+ t = v(dgnorm)/rad
+ uk = t - w(emin)
+ if (v(dgnorm) .eq. zero) uk = uk + p001 + p001*uk
+ if (uk .le. zero) uk = p001
+ if (rad .gt. v(rad0)) go to 320
+c
+c *** smaller radius ***
+ lk = zero
+ if (alphak .gt. zero) lk = w(lk0)
+ lk = dmax1(lk, t - w(emax))
+ if (v(dst0) .gt. zero) lk = dmax1(lk, (v(dst0)-rad)*w(phipin))
+ go to 250
+c
+c *** bigger radius ***
+ 320 if (alphak .gt. zero) uk = dmin1(uk, w(uk0))
+ lk = dmax1(zero, -v(dst0), t - w(emax))
+ if (v(dst0) .gt. zero) lk = dmax1(lk, (v(dst0)-rad)*w(phipin))
+ go to 250
+c
+c *** decide whether to check for special case... in practice (from
+c *** the standpoint of the calling optimization code) it seems best
+c *** not to check until a few iterations have failed -- hence the
+c *** test on kamin below.
+c
+ 330 delta = alphak + dmin1(zero, v(dst0))
+ twopsi = alphak*dst*dst + gtsta
+ if (ka .ge. kamin) go to 340
+c *** if the test in ref. 2 is satisfied, fall through to handle
+c *** the special case (as soon as the more-sorensen test detects
+c *** it).
+ if (delta .ge. psifac*twopsi) go to 370
+c
+c *** check for the special case of h + alpha*d**2 (nearly)
+c *** singular. use one step of inverse power method with start
+c *** from lsvmin to obtain approximate eigenvector corresponding
+c *** to smallest eigenvalue of (d**-1)*h*(d**-1). lsvmin returns
+c *** x and w with l*w = x.
+c
+ 340 t = lsvmin(p, l, w(x), w)
+c
+c *** normalize w ***
+ do 350 i = 1, p
+ 350 w(i) = t*w(i)
+c *** complete current inv. power iter. -- replace w by (l**-t)*w.
+ call litvmu(p, w, l, w)
+ t2 = one/v2norm(p, w)
+ do 360 i = 1, p
+ 360 w(i) = t2*w(i)
+ t = t2 * t
+c
+c *** now w is the desired approximate (unit) eigenvector and
+c *** t*x = ((d**-1)*h*(d**-1) + alphak*i)*w.
+c
+ sw = dotprd(p, w(q), w)
+ t1 = (rad + dst) * (rad - dst)
+ root = dsqrt(sw*sw + t1)
+ if (sw .lt. zero) root = -root
+ si = t1 / (sw + root)
+c
+c *** the actual test for the special case...
+c
+ if ((t2*si)**2 .le. eps*(dst**2 + alphak*radsq)) go to 380
+c
+c *** update upper bound on smallest eigenvalue (when not positive)
+c *** (as recommended by more and sorensen) and continue...
+c
+ if (v(dst0) .le. zero) v(dst0) = dmin1(v(dst0), t2**2 - alphak)
+ lk = dmax1(lk, -v(dst0))
+c
+c *** check whether we can hope to detect the special case in
+c *** the available arithmetic. accept step as it is if not.
+c
+c *** if not yet available, obtain machine dependent value dgxfac.
+ 370 if (dgxfac .eq. zero) dgxfac = epsfac * rmdcon(3)
+c
+ if (delta .gt. dgxfac*w(dggdmx)) go to 250
+ go to 270
+c
+c *** special case detected... negate alphak to indicate special case
+c
+ 380 alphak = -alphak
+ v(preduc) = half * twopsi
+c
+c *** accept current step if adding si*w would lead to a
+c *** further relative reduction in psi of less than v(epslon)/3.
+c
+ t1 = zero
+ t = si*(alphak*sw - half*si*(alphak + t*dotprd(p,w(x),w)))
+ if (t .lt. eps*twopsi/six) go to 390
+ v(preduc) = v(preduc) + t
+ dst = rad
+ t1 = -si
+ 390 do 400 i = 1, p
+ j = q0 + i
+ w(j) = t1*w(i) - w(j)
+ step(i) = w(j) / d(i)
+ 400 continue
+ v(gtstep) = dotprd(p, dig, w(q))
+c
+c *** save values for use in a possible restart ***
+c
+ 410 v(dstnrm) = dst
+ v(stppar) = alphak
+ w(lk0) = lk
+ w(uk0) = uk
+ v(rad0) = rad
+ w(dstsav) = dst
+c
+c *** restore diagonal of dihdi ***
+c
+ j = 0
+ do 420 i = 1, p
+ j = j + i
+ k = diag0 + i
+ dihdi(j) = w(k)
+ 420 continue
+c
+ 999 return
+c
+c *** last card of gqtst follows ***
+ end
+ subroutine lsqrt(n1, n, l, a, irc)
+c
+c *** compute rows n1 through n of the cholesky factor l of
+c *** a = l*(l**t), where l and the lower triangle of a are both
+c *** stored compactly by rows (and may occupy the same storage).
+c *** irc = 0 means all went well. irc = j means the leading
+c *** principal j x j submatrix of a is not positive definite --
+c *** and l(j*(j+1)/2) contains the (nonpos.) reduced j-th diagonal.
+c
+c *** parameters ***
+c
+ integer n1, n, irc
+cal double precision l(1), a(1)
+ double precision l(n*(n+1)/2), a(n*(n+1)/2)
+c dimension l(n*(n+1)/2), a(n*(n+1)/2)
+c
+c *** local variables ***
+c
+ integer i, ij, ik, im1, i0, j, jk, jm1, j0, k
+ double precision t, td, zero
+c
+c *** intrinsic functions ***
+c/+
+ double precision dsqrt
+c/
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+c *** body ***
+c
+ i0 = n1 * (n1 - 1) / 2
+ do 50 i = n1, n
+ td = zero
+ if (i .eq. 1) go to 40
+ j0 = 0
+ im1 = i - 1
+ do 30 j = 1, im1
+ t = zero
+ if (j .eq. 1) go to 20
+ jm1 = j - 1
+ do 10 k = 1, jm1
+ ik = i0 + k
+ jk = j0 + k
+ t = t + l(ik)*l(jk)
+ 10 continue
+ 20 ij = i0 + j
+ j0 = j0 + j
+ t = (a(ij) - t) / l(j0)
+ l(ij) = t
+ td = td + t*t
+ 30 continue
+ 40 i0 = i0 + i
+ t = a(i0) - td
+ if (t .le. zero) go to 60
+ l(i0) = dsqrt(t)
+ 50 continue
+c
+ irc = 0
+ go to 999
+c
+ 60 l(i0) = t
+ irc = i
+c
+ 999 return
+c
+c *** last card of lsqrt ***
+ end
+ double precision function lsvmin(p, l, x, y)
+c
+c *** estimate smallest sing. value of packed lower triang. matrix l
+c
+c *** parameter declarations ***
+c
+ integer p
+cal double precision l(1), x(p), y(p)
+ double precision l(p*(p+1)/2), x(p), y(p)
+c dimension l(p*(p+1)/2)
+c
+c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+c
+c *** purpose ***
+c
+c this function returns a good over-estimate of the smallest
+c singular value of the packed lower triangular matrix l.
+c
+c *** parameter description ***
+c
+c p (in) = the order of l. l is a p x p lower triangular matrix.
+c l (in) = array holding the elements of l in row order, i.e.
+c l(1,1), l(2,1), l(2,2), l(3,1), l(3,2), l(3,3), etc.
+c x (out) if lsvmin returns a positive value, then x is a normalized
+c approximate left singular vector corresponding to the
+c smallest singular value. this approximation may be very
+c crude. if lsvmin returns zero, then some components of x
+c are zero and the rest retain their input values.
+c y (out) if lsvmin returns a positive value, then y = (l**-1)*x is an
+c unnormalized approximate right singular vector correspond-
+c ing to the smallest singular value. this approximation
+c may be crude. if lsvmin returns zero, then y retains its
+c input value. the caller may pass the same vector for x
+c and y (nonstandard fortran usage), in which case y over-
+c writes x (for nonzero lsvmin returns).
+c
+c *** algorithm notes ***
+c
+c the algorithm is based on (1), with the additional provision that
+c lsvmin = 0 is returned if the smallest diagonal element of l
+c (in magnitude) is not more than the unit roundoff times the
+c largest. the algorithm uses a random number generator proposed
+c in (4), which passes the spectral test with flying colors -- see
+c (2) and (3).
+c
+c *** subroutines and functions called ***
+c
+c v2norm - function, returns the 2-norm of a vector.
+c
+c *** references ***
+c
+c (1) cline, a., moler, c., stewart, g., and wilkinson, j.h.(1977),
+c an estimate for the condition number of a matrix, report
+c tm-310, applied math. div., argonne national laboratory.
+c
+c (2) hoaglin, d.c. (1976), theoretical properties of congruential
+c random-number generators -- an empirical view,
+c memorandum ns-340, dept. of statistics, harvard univ.
+c
+c (3) knuth, d.e. (1969), the art of computer programming, vol. 2
+c (seminumerical algorithms), addison-wesley, reading, mass.
+c
+c (4) smith, c.s. (1971), multiplicative pseudo-random number
+c generators with prime modulus, j. assoc. comput. mach. 18,
+c pp. 586-593.
+c
+c *** history ***
+c
+c designed and coded by david m. gay (winter 1977/summer 1978).
+c
+c *** general ***
+c
+c this subroutine was written in connection with research
+c supported by the national science foundation under grants
+c mcs-7600324, dcr75-10143, 76-14311dss, and mcs76-11989.
+c
+c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+c
+c *** local variables ***
+c
+ integer i, ii, ix, j, ji, jj, jjj, jm1, j0, pm1
+ double precision b, sminus, splus, t, xminus, xplus
+c
+c *** constants ***
+c
+ double precision half, one, r9973, zero
+c
+c *** intrinsic functions ***
+c/+
+ integer mod
+ real float
+ double precision dabs
+c/
+c *** external functions and subroutines ***
+c
+ external dotprd, v2norm, vaxpy
+ double precision dotprd, v2norm
+c
+c/6
+c data half/0.5d+0/, one/1.d+0/, r9973/9973.d+0/, zero/0.d+0/
+c/7
+ parameter (half=0.5d+0, one=1.d+0, r9973=9973.d+0, zero=0.d+0)
+c/
+c
+c *** body ***
+c
+ ix = 2
+ pm1 = p - 1
+c
+c *** first check whether to return lsvmin = 0 and initialize x ***
+c
+ ii = 0
+ j0 = p*pm1/2
+ jj = j0 + p
+ if (l(jj) .eq. zero) go to 110
+ ix = mod(3432*ix, 9973)
+ b = half*(one + float(ix)/r9973)
+ xplus = b / l(jj)
+ x(p) = xplus
+ if (p .le. 1) go to 60
+ do 10 i = 1, pm1
+ ii = ii + i
+ if (l(ii) .eq. zero) go to 110
+ ji = j0 + i
+ x(i) = xplus * l(ji)
+ 10 continue
+c
+c *** solve (l**t)*x = b, where the components of b have randomly
+c *** chosen magnitudes in (.5,1) with signs chosen to make x large.
+c
+c do j = p-1 to 1 by -1...
+ do 50 jjj = 1, pm1
+ j = p - jjj
+c *** determine x(j) in this iteration. note for i = 1,2,...,j
+c *** that x(i) holds the current partial sum for row i.
+ ix = mod(3432*ix, 9973)
+ b = half*(one + float(ix)/r9973)
+ xplus = (b - x(j))
+ xminus = (-b - x(j))
+ splus = dabs(xplus)
+ sminus = dabs(xminus)
+ jm1 = j - 1
+ j0 = j*jm1/2
+ jj = j0 + j
+ xplus = xplus/l(jj)
+ xminus = xminus/l(jj)
+ if (jm1 .eq. 0) go to 30
+ do 20 i = 1, jm1
+ ji = j0 + i
+ splus = splus + dabs(x(i) + l(ji)*xplus)
+ sminus = sminus + dabs(x(i) + l(ji)*xminus)
+ 20 continue
+ 30 if (sminus .gt. splus) xplus = xminus
+ x(j) = xplus
+c *** update partial sums ***
+ if (jm1 .gt. 0) call vaxpy(jm1, x, xplus, l(j0+1), x)
+ 50 continue
+c
+c *** normalize x ***
+c
+ 60 t = one/v2norm(p, x)
+ do 70 i = 1, p
+ 70 x(i) = t*x(i)
+c
+c *** solve l*y = x and return lsvmin = 1/twonorm(y) ***
+c
+ do 100 j = 1, p
+ jm1 = j - 1
+ j0 = j*jm1/2
+ jj = j0 + j
+ t = zero
+ if (jm1 .gt. 0) t = dotprd(jm1, l(j0+1), y)
+ y(j) = (x(j) - t) / l(jj)
+ 100 continue
+c
+ lsvmin = one/v2norm(p, y)
+ go to 999
+c
+ 110 lsvmin = zero
+ 999 return
+c *** last card of lsvmin follows ***
+ end
+ subroutine slvmul(p, y, s, x)
+c
+c *** set y = s * x, s = p x p symmetric matrix. ***
+c *** lower triangle of s stored rowwise. ***
+c
+c *** parameter declarations ***
+c
+ integer p
+cal double precision s(1), x(p), y(p)
+ double precision s(p*(p+1)/2), x(p), y(p)
+c dimension s(p*(p+1)/2)
+c
+c *** local variables ***
+c
+ integer i, im1, j, k
+ double precision xi
+c
+c *** no intrinsic functions ***
+c
+c *** external function ***
+c
+ external dotprd
+ double precision dotprd
+c
+c-----------------------------------------------------------------------
+c
+ j = 1
+ do 10 i = 1, p
+ y(i) = dotprd(i, s(j), x)
+ j = j + i
+ 10 continue
+c
+ if (p .le. 1) go to 999
+ j = 1
+ do 40 i = 2, p
+ xi = x(i)
+ im1 = i - 1
+ j = j + 1
+ do 30 k = 1, im1
+ y(k) = y(k) + s(j)*xi
+ j = j + 1
+ 30 continue
+ 40 continue
+c
+ 999 return
+c *** last card of slvmul follows ***
+ end
--- /dev/null
+ subroutine make_array
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CSA'
+
+ccccccccccccccccccccccccc
+c Level-2: group
+ccccccccccccccccccccccccc
+
+ indg=0
+ do k=1,numch
+ccccccccccccccccccccccccccccccccccccccccc
+! Groups the THETAs and the GAMMAs
+ do j=2,nres-1
+ indg=indg+1
+ if (j.lt.nres-1) then
+ ngroup(indg)=2
+ else
+ ngroup(indg)=1
+ endif
+ do i=1,ngroup(indg)
+ igroup(1,i,indg)=i
+ igroup(2,i,indg)=j
+ igroup(3,i,indg)=k
+ enddo
+ enddo
+ccccccccccccccccccccccccccccccccccccccccc
+ enddo
+! Groups the ALPHAs and the BETAs
+ do k=1,numch
+ do j=2,nres-1
+ if(itype(j).ne.10) then
+ indg=indg+1
+ ngroup(indg)=2
+ do i=1,ngroup(indg)
+ igroup(1,i,indg)=i+2
+ igroup(2,i,indg)=j
+ igroup(3,i,indg)=k
+ enddo
+ endif
+ enddo
+ enddo
+
+ ntotgr=indg
+ write(iout,*)
+ write(iout,*) "# of groups: ",ntotgr
+ do i=1,ntotgr
+ write(iout,41) i,ngroup(i),((igroup(k,j,i),k=1,3),j=1,ngroup(i))
+ enddo
+! close(iout)
+
+ 40 format(i3,3x,3i3)
+ 41 format(2i3,3x,6(3i3,2x))
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine make_ranvar(n,m,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+c al m=0
+ print *,'HOHOHOHO Make_RanVar!!!!!',n,m
+ itrial=0
+ do while(m.lt.n .and. itrial.le.10000)
+ itrial=itrial+1
+ jeden=1
+ call gen_rand_conf(jeden,*10)
+ call intout
+ m=m+1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ goto 20
+ 10 write (iout,*) 'Failed to generate conformation #',m+1,
+ & ' itrial=',itrial
+ 20 continue
+ enddo
+ print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine make_ranvar_reg(n,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+ m=0
+ print *,'HOHOHOHO Make_RanVar_reg!!!!!'
+ itrial=0
+ do while(m.lt.n .and. itrial.le.10000)
+ itrial=itrial+1
+ jeden=1
+ call gen_rand_conf(jeden,*10)
+! call intout
+ m=m+1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ if(m.le.n*0.1) then
+ dihang_in(1,j,1,m)=90.0*deg2rad
+ dihang_in(2,j,1,m)=50.0*deg2rad
+ endif
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ goto 20
+ 10 write (iout,*) 'Failed to generate conformation #',m+1,
+ & ' itrial=',itrial
+ 20 continue
+ enddo
+ print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine from_pdb(n,idum)
+c This subroutine stores the UNRES int variables generated from
+c subroutine readpdb into the 1st conformation of in dihang_in.
+c Subsequent n-1 conformations of dihang_in have identical values
+c of theta and phi as the 1st conformation but random values for
+c alph and omeg.
+c The array cref (also generated from subroutine readpdb) is stored
+c to crefjlee to be used for rmsd calculation in CSA, if necessary.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+
+ m=1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,k)=0.0d0
+
+ do m=2,n
+ do k=2,nres-1
+ dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
+ dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
+ if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then
+ dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
+ dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad
+ endif
+ if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then
+ dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
+ dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad
+ endif
+ enddo
+ enddo
+
+c Store cref to crefjlee (they are in COMMON.CHAIN).
+ do k=1,2*nres
+ do kk=1,3
+ crefjlee(kk,k)=cref(kk,k)
+ enddo
+ enddo
+
+ open(icsa_native_int,file=csa_native_int,status="old")
+ do m=1,n
+ write(icsa_native_int,*) m,e
+ write(icsa_native_int,200)
+ & (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
+ write(icsa_native_int,200)
+ & (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
+ write(icsa_native_int,200)
+ & (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
+ write(icsa_native_int,200)
+ & (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
+ enddo
+
+ do k=1,nres
+ write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
+ enddo
+ close(icsa_native_int)
+
+ 200 format (8f10.4)
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine from_int(n,mm,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ integer ilen
+ external ilen
+ logical fail
+ double precision energia(0:n_ene)
+
+ open(icsa_native_int,file=csa_native_int,status="old")
+ read (icsa_native_int,*)
+ call read_angles(icsa_native_int,*10)
+ goto 11
+ 10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",
+ & csa_native_int(:ilen(csa_native_int))
+ 11 continue
+ call intout
+ do j=2,nres-1
+ dihang_in(1,j,1,1)=theta(j+1)
+ dihang_in(2,j,1,1)=phi(j+2)
+ dihang_in(3,j,1,1)=alph(j)
+ dihang_in(4,j,1,1)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,1)=0.0d0
+
+c read(icsa_native_int,*) ind,e
+c read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
+c read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
+c read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
+c read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
+c dihang_in(2,nres-1,1,1)=0.d0
+
+ maxsi=100
+ maxcount_fail=100
+
+ do m=mm+2,n
+c do k=2,nres-1
+c dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
+c dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
+c if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
+c dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
+c endif
+c if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
+c dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
+c endif
+c enddo
+c call intout
+ fail=.true.
+
+ icount_fail=0
+
+ DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
+
+ do i=nnt,nct
+ if (itype(i).ne.10) then
+cd print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
+ fail=.true.
+ ii=0
+ do while (fail .and. ii .le. maxsi)
+ call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
+ ii = ii+1
+ enddo
+ endif
+ enddo
+ call chainbuild
+ call etotal(energia(0))
+ fail = (energia(0).ge.1.0d20)
+ icount_fail=icount_fail+1
+
+ ENDDO
+
+ if (icount_fail.gt.maxcount_fail) then
+ write (iout,*)
+ & 'Failed to generate non-overlaping near-native conf.',
+ & m
+ endif
+
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ enddo
+
+c do m=1,n
+c write(icsa_native_int,*) m,e
+c write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
+c write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
+c write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
+c write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
+c enddo
+c close(icsa_native_int)
+
+c do m=mm+2,n
+c do i=1,4
+c do j=2,nres-1
+c dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
+c enddo
+c enddo
+c enddo
+
+ call dihang_to_c(dihang_in(1,1,1,1))
+
+c Store c to cref (they are in COMMON.CHAIN).
+ do k=1,2*nres
+ do kk=1,3
+ crefjlee(kk,k)=c(kk,k)
+ enddo
+ enddo
+
+ call contact(.true.,ncont_ref,icont_ref,co)
+
+c do k=1,nres
+c write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
+c enddo
+ close(icsa_native_int)
+
+ 200 format (8f10.4)
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine dihang_to_c(aarray)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+
+ dimension aarray(mxang,maxres,mxch)
+
+c do i=4,nres
+c phi(i)=dihang_in(1,i-2,1,1)
+c enddo
+ do i=2,nres-1
+ theta(i+1)=aarray(1,i,1)
+ phi(i+2)=aarray(2,i,1)
+ alph(i)=aarray(3,i,1)
+ omeg(i)=aarray(4,i,1)
+ enddo
+
+ call chainbuild
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
--- /dev/null
+ subroutine init_dfa_vars
+
+ include 'DIMENSIONS'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DFA'
+
+ integer ii
+
+C Number of restraints
+ idisnum = 0
+ iphinum = 0
+ ithenum = 0
+ ineinum = 0
+
+ idislis = 0
+ iphilis = 0
+ ithelis = 0
+ ineilis = 0
+ jneilis = 0
+ jneinum = 0
+ kshell = 0
+ fnei = 0
+C For beta
+ nca = 0
+ icaidx = 0
+
+C real variables
+CC WEIGHTS for each min
+ sccdist = 0.0d0
+ fdist = 0.0d0
+ sccphi = 0.0d0
+ sccthe = 0.0d0
+ sccnei = 0.0d0
+ fphi1 = 0.0d0
+ fphi2 = 0.0d0
+ fthe1 = 0.0d0
+ fthe2 = 0.0d0
+C energies
+ edfatot = 0.0d0
+ edfadis = 0.0d0
+ edfaphi = 0.0d0
+ edfathe = 0.0d0
+ edfanei = 0.0d0
+ edfabet = 0.0d0
+C weights for each E term
+C these should be identical with
+ dis_inc = 0.0d0
+ phi_inc = 0.0d0
+ the_inc = 0.0d0
+ nei_inc = 0.0d0
+ beta_inc = 0.0d0
+ wshet = 0.0d0
+C precalculate exp table!
+c dfaexp = 0.0d0
+c do ii = 1, 15001
+c dfaexp(ii) = exp(-ii*0.001d0 + 0.0005d0)
+c end do
+
+ ishiftca=nnt-1
+ ilastca=nct
+
+ print *,'ishiftca=',ishiftca,'ilastca=',ilastca
+
+ return
+ end
+
+
+ subroutine read_dfa_info
+C
+C read fragment informations
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DFA'
+
+
+C NOTE THAT FILENAMES are FIXED, CURRENTLY!!
+C THIS SHOULD BE MODIFIED!!
+
+ character*320 buffer
+ integer iodfa
+ parameter(iodfa=89)
+
+ integer i, j, nval
+ integer ica1, ica2,ica3,ica4,ica5
+ integer ishell, inca, itmp,iitmp
+ double precision wtmp
+C
+C READ DISTANCE
+C
+ open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33)
+ goto 34
+ 33 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ stop
+ 34 continue
+ write(iout,'(a)') 'dist_dfa.dat is opened!'
+C read title
+ read(iodfa, '(a)') buffer
+C read number of restraints
+ read(iodfa, *) IDFADIS
+ read(iodfa, *) dis_inc
+ do i=1, idfadis
+ read(iodfa, '(i10,1x,i10,1x,i10)') ica1, ica2, nval
+
+ idisnum(i)=nval
+ idislis(1,i)=ica1
+ idislis(2,i)=ica2
+
+ do j=1, nval
+ read(iodfa,*) tmp
+ fdist(i,j) = tmp
+ enddo
+
+ do j=1, nval
+ read(iodfa,*) tmp
+ sccdist(i,j) = tmp
+ enddo
+
+ enddo
+ close(iodfa)
+
+C READ ANGLE RESTRAINTS
+C PHI RESTRAINTS
+ open(iodfa, file='phi_dfa.dat',status='old',err=35)
+ goto 36
+ 35 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ stop
+
+ 36 continue
+ write(iout,'(a)') 'phi_dfa.dat is opened!'
+
+C READ TITLE
+ read(iodfa, '(a)') buffer
+C READ NUMBER OF RESTRAINTS
+ READ(iodfa, *) IDFAPHI
+ read(iodfa,*) phi_inc
+ do i=1, idfaphi
+ read(iodfa,'(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
+
+ iphinum(i)=nval
+
+ iphilis(1,i)=ica1
+ iphilis(2,i)=ica2
+ iphilis(3,i)=ica3
+ iphilis(4,i)=ica4
+ iphilis(5,i)=ica5
+
+ do j=1, nval
+ read(iodfa,*) tmp1,tmp2
+ fphi1(i,j) = tmp1
+ fphi2(i,j) = tmp2
+ enddo
+
+ do j=1, nval
+ read(iodfa,*) tmp
+ sccphi(i,j) = tmp
+ enddo
+
+ enddo
+ close(iodfa)
+
+C THETA RESTRAINTS
+ open(iodfa, file='theta_dfa.dat',status='old',err=41)
+ goto 42
+ 41 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ stop
+ 42 continue
+ write(iout,'(a)') 'theta_dfa.dat is opened!'
+C READ TITLE
+ read(iodfa, '(a)') buffer
+C READ NUMBER OF RESTRAINTS
+ READ(iodfa, *) IDFATHE
+ read(iodfa,*) the_inc
+
+ do i=1, idfathe
+ read(iodfa, '(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval
+
+ ithenum(i)=nval
+
+ ithelis(1,i)=ica1
+ ithelis(2,i)=ica2
+ ithelis(3,i)=ica3
+ ithelis(4,i)=ica4
+ ithelis(5,i)=ica5
+
+ do j=1, nval
+ read(iodfa,*) tmp1,tmp2
+ fthe1(i,j) = tmp1
+ fthe2(i,j) = tmp2
+ enddo
+
+ do j=1, nval
+ read(iodfa,*) tmp
+ sccthe(i,j) = tmp
+ enddo
+
+ enddo
+ close(iodfa)
+C END of READING ANGLE RESTRAINT!
+
+C NUMBER OF NEIGHBOR CAs
+ open(iodfa,file='nei_dfa.dat',status='old',err=37)
+ goto 38
+ 37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
+ stop
+ 38 continue
+ write(iout,'(a)') 'nei_dfa.dat is opened!'
+C READ TITLE
+ read(iodfa, '(a)') buffer
+C READ NUMBER OF RESTRAINTS
+ READ(iodfa, *) idfanei
+ read(iodfa,*) nei_inc
+
+ do i=1, idfanei
+ read(iodfa,'(2(i10,1x),i10)')ica1,ishell,nval
+
+ ineilis(i)=ica1
+ kshell(i)=ishell
+ ineinum(i)=nval
+
+ do j=1, nval
+ read(iodfa,*) inca
+ fnei(i,j) = inca
+C write(*,*) 'READ NEI:',i,j,fnei(i,j)
+ enddo
+
+ do j=1, nval
+ read(iodfa,*) tmp
+ sccnei(i,j) = tmp
+ enddo
+
+ enddo
+ close(iodfa)
+C END OF NEIGHBORING CA
+
+C READ BETA RESTRAINT
+ open(iodfa, file='beta_dfa.dat',status='old',err=39)
+ goto 40
+ 39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
+ stop
+ 40 continue
+ write(iout,'(a)') 'beta_dfa.dat is opened!'
+
+ read(iodfa,'(a)') buffer
+ read(iodfa,*) itmp
+ read(iodfa,*) beta_inc
+
+ do i=1,itmp
+ read(iodfa,*) ica1, iitmp
+ do j=1,itmp
+ read(iodfa,*) wtmp
+ wshet(i,j) = wtmp
+c write(*,*) 'BETA:',i,j,wtmp,wshet(i,j)
+ enddo
+ enddo
+
+ close(iodfa)
+C END OF BETA RESTRAINT
+
+ return
+ END
+
+ subroutine edfad(edfadis)
+
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.DFA'
+
+ double precision edfadis
+ integer i, iatm1, iatm2,idiff
+ double precision ckk, sckk,dist,texp
+ double precision jix,jiy,jiz,ep,fp,scc
+
+ edfadis=0
+ gdfad=0.0d0
+
+ do i=1, idfadis
+
+ iatm1=idislis(1,i)+ishiftca
+ iatm2=idislis(2,i)+ishiftca
+ idiff = abs(iatm1-iatm2)
+
+ JIX=c(1,iatm2)-c(1,iatm1)
+ JIY=c(2,iatm2)-c(2,iatm1)
+ JIZ=c(3,iatm2)-c(3,iatm1)
+ DIST=SQRT(JIX*JIX+JIY*JIY+JIZ*JIZ)
+
+ ckk=ck(idiff)
+ sckk=sck(idiff)
+
+ scc = 0.0d0
+ ep = 0.0d0
+ fp = 0.0d0
+
+ do j=1,idisnum(i)
+
+ dd = dist-fdist(i,j)
+ dtmp = dd*dd/ckk
+ if (dtmp.ge.15.0d0) then
+ texp = 0.0d0
+ else
+c texp = dfaexp( idint(dtmp*1000)+1 )/sckk
+ texp = exp(-dtmp)/sckk
+ endif
+
+ ep=ep+sccdist(i,j)*texp
+ fp=fp+sccdist(i,j)*texp*dd*2.0d0/ckk
+ scc=scc+sccdist(i,j)
+C write(*,'(2i8,6f12.5)') i, j, dist,
+C & fdist(i,j), ep, fp, sccdist(i,j), scc
+
+ enddo
+
+ ep = -ep/scc
+ fp = fp/scc
+
+
+c IF(ABS(EP).lt.1.0d-20)THEN
+c EP=0.0D0
+c ENDIF
+c IF (ABS(FP).lt.1.0d-20) THEN
+c FP=0.0D0
+c ENDIF
+
+ edfadis=edfadis+ep*dis_inc*wwdist
+
+ gdfad(1,iatm1) = gdfad(1,iatm1)-jix/dist*fp*dis_inc*wwdist
+ gdfad(2,iatm1) = gdfad(2,iatm1)-jiy/dist*fp*dis_inc*wwdist
+ gdfad(3,iatm1) = gdfad(3,iatm1)-jiz/dist*fp*dis_inc*wwdist
+
+ gdfad(1,iatm2) = gdfad(1,iatm2)+jix/dist*fp*dis_inc*wwdist
+ gdfad(2,iatm2) = gdfad(2,iatm2)+jiy/dist*fp*dis_inc*wwdist
+ gdfad(3,iatm2) = gdfad(3,iatm2)+jiz/dist*fp*dis_inc*wwdist
+
+ enddo
+
+ return
+ end
+
+ subroutine edfat(edfator)
+C DFA torsion angle
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.DFA'
+
+ integer i,j,ii,iii
+ integer iatom(5)
+ double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5)
+ double precision cwidth, cwidth2
+ PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0)
+
+ edfator= 0.0d0
+ enephi = 0.0d0
+ enethe = 0.0d0
+ gdfat(:,:) = 0.0d0
+
+C START OF PHI ANGLE
+ do i=1, idfaphi
+
+ aphi = 0.0d0
+ do iii=1,5
+ iatom(iii)=iphilis(iii,i)+ishiftca
+ enddo
+
+C ANGLE VECTOR CALCULTION
+ RIX=C(1,IATOM(2))-C(1,IATOM(1))
+ RIY=C(2,IATOM(2))-C(2,IATOM(1))
+ RIZ=C(3,IATOM(2))-C(3,IATOM(1))
+
+ RIPX=C(1,IATOM(3))-C(1,IATOM(2))
+ RIPY=C(2,IATOM(3))-C(2,IATOM(2))
+ RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
+
+ RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
+ RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
+ RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
+
+ RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
+ RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
+ RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
+
+ GIX=RIY*RIPZ-RIZ*RIPY
+ GIY=RIZ*RIPX-RIX*RIPZ
+ GIZ=RIX*RIPY-RIY*RIPX
+
+ GIPX=RIPY*RIPPZ-RIPZ*RIPPY
+ GIPY=RIPZ*RIPPX-RIPX*RIPPZ
+ GIPZ=RIPX*RIPPY-RIPY*RIPPX
+
+ CIPX=C(1,IATOM(3))-C(1,IATOM(1))
+ CIPY=C(2,IATOM(3))-C(2,IATOM(1))
+ CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
+
+ CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
+ CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
+ CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
+
+ CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
+ CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
+ CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
+
+ DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
+ DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
+ DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
+ DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
+
+C END OF ANGLE VECTOR CALCULTION
+
+ TDOT=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
+ APHI(1)=TDOT/(DGI*DRIPP)
+ TDOT=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
+ APHI(2)=TDOT/(DGIP*DRIP3)
+
+ ephi = 0.0d0
+ tfphi1=0.0d0
+ tfphi2=0.0d0
+ scc=0.0d0
+
+ do j=1, iphinum(i)
+ DDPS1=APHI(1)-FPHI1(i,j)
+ DDPS2=APHI(2)-FPHI2(i,j)
+
+ DTMP = (DDPS1**2+DDPS2**2)/CWIDTH2
+
+ if (dtmp.ge.15.0d0) then
+ ps_tmp = 0.0d0
+ else
+c ps_tmp = dfaexp(idint(dtmp*1000)+1)
+ ps_tmp = exp(-dtmp)
+ endif
+
+ ephi=ephi+sccphi(i,j)*ps_tmp
+
+ tfphi1=tfphi1+sccphi(i,j)*ddps1/cwidth*ps_tmp
+ tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp
+
+ scc=scc+sccphi(i,j)
+C write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
+C & aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
+ ENDDO
+
+ ephi=-ephi/scc*phi_inc*wwangle
+ tfphi1=tfphi1/scc*phi_inc*wwangle
+ tfphi2=tfphi2/scc*phi_inc*wwangle
+
+ IF (ABS(EPHI).LT.1d-20) THEN
+ EPHI=0.0D0
+ ENDIF
+ IF (ABS(TFPHI1).LT.1d-20) THEN
+ TFPHI1=0.0D0
+ ENDIF
+ IF (ABS(TFPHI2).LT.1d-20) THEN
+ TFPHI2=0.0D0
+ ENDIF
+
+C FORCE DIRECTION CALCULATION
+ TDX(1:5)=0.0D0
+ TDY(1:5)=0.0D0
+ TDZ(1:5)=0.0D0
+
+ DM1=1.0d0/(DGI*DRIPP)
+
+ GIRPP=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ
+ DM2=GIRPP/(DGI**3*DRIPP)
+ DM3=GIRPP/(DGI*DRIPP**3)
+
+ DM4=1.0d0/(DGIP*DRIP3)
+
+ GIRP3=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z
+ DM5=GIRP3/(DGIP**3*DRIP3)
+ DM6=GIRP3/(DGIP*DRIP3**3)
+C FIRST ATOM BY PHI1
+ TDX(1)=(RIPZ*RIPPY-RIPY*RIPPZ)*DM1
+ & +( GIZ* RIPY- GIY* RIPZ)*DM2
+ TDY(1)=(RIPX*RIPPZ-RIPZ*RIPPX)*DM1
+ & +( GIX* RIPZ- GIZ* RIPX)*DM2
+ TDZ(1)=(RIPY*RIPPX-RIPX*RIPPY)*DM1
+ & +( GIY* RIPX- GIX* RIPY)*DM2
+ TDX(1)=TDX(1)*TFPHI1
+ TDY(1)=TDY(1)*TFPHI1
+ TDZ(1)=TDZ(1)*TFPHI1
+C SECOND ATOM BY PHI1
+ TDX(2)=(CIPY*RIPPZ-CIPZ*RIPPY)*DM1
+ & -(CIPY*GIZ-CIPZ*GIY)*DM2
+ TDY(2)=(CIPZ*RIPPX-CIPX*RIPPZ)*DM1
+ & -(CIPZ*GIX-CIPX*GIZ)*DM2
+ TDZ(2)=(CIPX*RIPPY-CIPY*RIPPX)*DM1
+ & -(CIPX*GIY-CIPY*GIX)*DM2
+ TDX(2)=TDX(2)*TFPHI1
+ TDY(2)=TDY(2)*TFPHI1
+ TDZ(2)=TDZ(2)*TFPHI1
+C SECOND ATOM BY PHI2
+ TDX(2)=TDX(2)+
+ & ((RIPPZ*RIP3Y-RIPPY*RIP3Z)*DM4
+ & +( GIPZ*RIPPY- GIPY*RIPPZ)*DM5)*TFPHI2
+ TDY(2)=TDY(2)+
+ & ((RIPPX*RIP3Z-RIPPZ*RIP3X)*DM4
+ & +( GIPX*RIPPZ- GIPZ*RIPPX)*DM5)*TFPHI2
+ TDZ(2)=TDZ(2)+
+ & ((RIPPY*RIP3X-RIPPX*RIP3Y)*DM4
+ & +( GIPY*RIPPX- GIPX*RIPPY)*DM5)*TFPHI2
+C THIRD ATOM BY PHI1
+ TDX(3)=(-GIX+RIPPY*RIZ-RIPPZ*RIY)*DM1
+ & -(GIY*RIZ-RIY*GIZ)*DM2+RIPPX*DM3
+ TDY(3)=(-GIY+RIPPZ*RIX-RIPPX*RIZ)*DM1
+ & -(GIZ*RIX-RIZ*GIX)*DM2+RIPPY*DM3
+ TDZ(3)=(-GIZ+RIPPX*RIY-RIPPY*RIX)*DM1
+ & -(GIX*RIY-RIX*GIY)*DM2+RIPPZ*DM3
+ TDX(3)=TDX(3)*TFPHI1
+ TDY(3)=TDY(3)*TFPHI1
+ TDZ(3)=TDZ(3)*TFPHI1
+C THIRD ATOM BY PHI2
+ TDX(3)=TDX(3)+
+ & ((CIPPY*RIP3Z-CIPPZ*RIP3Y)*DM4
+ & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5)*TFPHI2
+ TDY(3)=TDY(3)+
+ & ((CIPPZ*RIP3X-CIPPX*RIP3Z)*DM4
+ & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5)*TFPHI2
+ TDZ(3)=TDZ(3)+
+ & ((CIPPX*RIP3Y-CIPPY*RIP3X)*DM4
+ & -(CIPPX*GIPY-CIPPY*GIPX)*DM5)*TFPHI2
+C FOURTH ATOM BY PHI1
+ TDX(4)=(GIX*DM1-RIPPX*DM3)*TFPHI1
+ TDY(4)=(GIY*DM1-RIPPY*DM3)*TFPHI1
+ TDZ(4)=(GIZ*DM1-RIPPZ*DM3)*TFPHI1
+C FOURTH ATOM BY PHI2
+ TDX(4)=TDX(4)+
+ & ((-GIPX+RIP3Y*RIPZ-RIP3Z*RIPY)*DM4
+ & -( GIPY*RIPZ-RIPY*GIPZ)*DM5
+ & + RIP3X*DM6)*TFPHI2
+ TDY(4)=TDY(4)+
+ & ((-GIPY+RIP3Z*RIPX-RIP3X*RIPZ)*DM4
+ & -( GIPZ*RIPX-RIPZ*GIPX)*DM5
+ & + RIP3Y*DM6)*TFPHI2
+ TDZ(4)=TDZ(4)+
+ & ((-GIPZ+RIP3X*RIPY-RIP3Y*RIPX)*DM4
+ & -( GIPX*RIPY-RIPX*GIPY)*DM5
+ & + RIP3Z*DM6)*TFPHI2
+C FIFTH ATOM BY PHI2
+ TDX(5)=(GIPX*DM4-RIP3X*DM6)*TFPHI2
+ TDY(5)=(GIPY*DM4-RIP3Y*DM6)*TFPHI2
+ TDZ(5)=(GIPZ*DM4-RIP3Z*DM6)*TFPHI2
+C END OF FORCE DIRECTION
+c force calcuation
+ DO II=1,5
+ gdfat(1,IATOM(II))=gdfat(1,IATOM(II))+TDX(II)
+ gdfat(2,IATOM(II))=gdfat(2,IATOM(II))+TDY(II)
+ gdfat(3,IATOM(II))=gdfat(3,IATOM(II))+TDZ(II)
+ ENDDO
+c energy calculation
+ enephi = enephi + ephi
+c end of single assignment statement
+ ENDDO
+C END OF PHI RESTRAINT
+
+C START OF THETA ANGLE
+ do i=1, idfathe
+
+ athe = 0.0d0
+ do iii=1,5
+ iatom(iii)=ithelis(iii,i)+ishiftca
+ enddo
+
+
+C ANGLE VECTOR CALCULTION
+ RIX=C(1,IATOM(2))-C(1,IATOM(1))
+ RIY=C(2,IATOM(2))-C(2,IATOM(1))
+ RIZ=C(3,IATOM(2))-C(3,IATOM(1))
+
+ RIPX=C(1,IATOM(3))-C(1,IATOM(2))
+ RIPY=C(2,IATOM(3))-C(2,IATOM(2))
+ RIPZ=C(3,IATOM(3))-C(3,IATOM(2))
+
+ RIPPX=C(1,IATOM(4))-C(1,IATOM(3))
+ RIPPY=C(2,IATOM(4))-C(2,IATOM(3))
+ RIPPZ=C(3,IATOM(4))-C(3,IATOM(3))
+
+ RIP3X=C(1,IATOM(5))-C(1,IATOM(4))
+ RIP3Y=C(2,IATOM(5))-C(2,IATOM(4))
+ RIP3Z=C(3,IATOM(5))-C(3,IATOM(4))
+
+ GIX=RIY*RIPZ-RIZ*RIPY
+ GIY=RIZ*RIPX-RIX*RIPZ
+ GIZ=RIX*RIPY-RIY*RIPX
+
+ GIPX=RIPY*RIPPZ-RIPZ*RIPPY
+ GIPY=RIPZ*RIPPX-RIPX*RIPPZ
+ GIPZ=RIPX*RIPPY-RIPY*RIPPX
+
+ GIPPX=RIPPY*RIP3Z-RIPPZ*RIP3Y
+ GIPPY=RIPPZ*RIP3X-RIPPX*RIP3Z
+ GIPPZ=RIPPX*RIP3Y-RIPPY*RIP3X
+
+ CIPX=C(1,IATOM(3))-C(1,IATOM(1))
+ CIPY=C(2,IATOM(3))-C(2,IATOM(1))
+ CIPZ=C(3,IATOM(3))-C(3,IATOM(1))
+
+ CIPPX=C(1,IATOM(4))-C(1,IATOM(2))
+ CIPPY=C(2,IATOM(4))-C(2,IATOM(2))
+ CIPPZ=C(3,IATOM(4))-C(3,IATOM(2))
+
+ CIP3X=C(1,IATOM(5))-C(1,IATOM(3))
+ CIP3Y=C(2,IATOM(5))-C(2,IATOM(3))
+ CIP3Z=C(3,IATOM(5))-C(3,IATOM(3))
+
+ DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ)
+ DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ)
+ DGIPP=SQRT(GIPPX*GIPPX+GIPPY*GIPPY+GIPPZ*GIPPZ)
+ DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ)
+ DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z)
+C END OF ANGLE VECTOR CALCULTION
+
+ TDOT=GIX*GIPX+GIY*GIPY+GIZ*GIPZ
+ ATHE(1)=TDOT/(DGI*DGIP)
+ TDOT=GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ
+ ATHE(2)=TDOT/(DGIP*DGIPP)
+
+ ETHE=0.0D0
+ TFTHE1=0.0D0
+ TFTHE2=0.0D0
+ SCC=0.0D0
+ TH_TMP=0.0d0
+
+ do j=1,ithenum(i)
+ ddth1=athe(1)-fthe1(i,j) !cos(the1)-cos(the1_ref)
+ ddth2=athe(2)-fthe2(i,j) !cos(the2)-cos(the2_ref)
+ dtmp= (ddth1**2+ddth2**2)/cwidth2
+ if ( dtmp .ge. 15.0d0) then
+ th_tmp = 0.0d0
+ else
+c th_tmp = dfaexp ( idint(dtmp*1000)+1 )
+ th_tmp = exp(-dtmp)
+ end if
+
+ ethe=ethe+sccthe(i,j)*th_tmp
+
+ tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1)
+ tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2)
+ scc=scc+sccthe(i,j)
+C write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
+C & athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
+ enddo
+
+ ethe=-ethe/scc*the_inc*wwangle
+ tfthe1=tfthe1/scc*the_inc*wwangle
+ tfthe2=tfthe2/scc*the_inc*wwangle
+
+ IF (ABS(ETHE).LT.TENM20) THEN
+ ETHE=0.0D0
+ ENDIF
+ IF (ABS(TFTHE1).LT.TENM20) THEN
+ TFTHE1=0.0D0
+ ENDIF
+ IF (ABS(TFTHE2).LT.TENM20) THEN
+ TFTHE2=0.0D0
+ ENDIF
+
+ TDX(1:5)=0.0D0
+ TDY(1:5)=0.0D0
+ TDZ(1:5)=0.0D0
+
+ DM1=1.0d0/(DGI*DGIP)
+ DM2=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI**3*DGIP)
+ DM3=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI*DGIP**3)
+
+ DM4=1.0d0/(DGIP*DGIPP)
+ DM5=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP**3*DGIPP)
+ DM6=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP*DGIPP**3)
+
+C FIRST ATOM BY THETA1
+ TDX(1)=((RIPZ*GIPY-RIPY*GIPZ)*DM1
+ & -(GIY*RIPZ-GIZ*RIPY)*DM2)*TFTHE1
+ TDY(1)=((-RIPZ*GIPX+RIPX*GIPZ)*DM1
+ & -(-GIX*RIPZ+GIZ*RIPX)*DM2)*TFTHE1
+ TDZ(1)=((RIPY*GIPX-RIPX*GIPY)*DM1
+ & -(GIX*RIPY-GIY*RIPX)*DM2)*TFTHE1
+C SECOND ATOM BY THETA1
+ TDX(2)=((CIPY*GIPZ-CIPZ*GIPY-RIPPY*GIZ+RIPPZ*GIY)*DM1
+ & -(CIPY*GIZ-CIPZ*GIY)*DM2
+ & +(RIPPY*GIPZ-RIPPZ*GIPY)*DM3)*TFTHE1
+ TDY(2)=((CIPZ*GIPX-CIPX*GIPZ-RIPPZ*GIX+RIPPX*GIZ)*DM1
+ & -(CIPZ*GIX-CIPX*GIZ)*DM2
+ & +(RIPPZ*GIPX-RIPPX*GIPZ)*DM3)*TFTHE1
+ TDZ(2)=((CIPX*GIPY-CIPY*GIPX-RIPPX*GIY+RIPPY*GIX)*DM1
+ & -(CIPX*GIY-CIPY*GIX)*DM2
+ & +(RIPPX*GIPY-RIPPY*GIPX)*DM3)*TFTHE1
+C SECOND ATOM BY THETA2
+ TDX(2)=TDX(2)+
+ & ((RIPPZ*GIPPY-RIPPY*GIPPZ)*DM4
+ & -(GIPY*RIPPZ-GIPZ*RIPPY)*DM5)*TFTHE2
+ TDY(2)=TDY(2)+
+ & ((-RIPPZ*GIPPX+RIPPX*GIPPZ)*DM4
+ & -(-GIPX*RIPPZ+GIPZ*RIPPX)*DM5)*TFTHE2
+ TDZ(2)=TDZ(2)+
+ & ((RIPPY*GIPPX-RIPPX*GIPPY)*DM4
+ & -(GIPX*RIPPY-GIPY*RIPPX)*DM5)*TFTHE2
+C THIRD ATOM BY THETA1
+ TDX(3)=((GIPY*RIZ-GIPZ*RIY-GIY*CIPPZ+GIZ*CIPPY)*DM1
+ & -(GIY*RIZ-GIZ*RIY)*DM2
+ & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM3) *TFTHE1
+ TDY(3)=((GIPZ*RIX-GIPX*RIZ-GIZ*CIPPX+GIX*CIPPZ)*DM1
+ & -(GIZ*RIX-GIX*RIZ)*DM2
+ & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM3) *TFTHE1
+ TDZ(3)=((GIPX*RIY-GIPY*RIX-GIX*CIPPY+GIY*CIPPX)*DM1
+ & -(GIX*RIY-GIY*RIX)*DM2
+ & -(CIPPX*GIPY-CIPPY*GIPX)*DM3) *TFTHE1
+C THIRD ATOM BY THETA2
+ TDX(3)=TDX(3)+
+ & ((CIPPY*GIPPZ-CIPPZ*GIPPY-RIP3Y*GIPZ+RIP3Z*GIPY)*DM4
+ & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5
+ & +(RIP3Y*GIPpZ-RIP3Z*GIPpY)*DM6) *TFTHE2
+ TDY(3)=TDY(3)+
+ & ((CIPPZ*GIPPX-CIPPX*GIPPZ-RIP3Z*GIPX+RIP3X*GIPZ)*DM4
+ & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5
+ & +(RIP3Z*GIPpX-RIP3X*GIPpZ)*DM6) *TFTHE2
+ TDZ(3)=TDZ(3)+
+ & ((CIPPX*GIPPY-CIPPY*GIPPX-RIP3X*GIPY+RIP3Y*GIPX)*DM4
+ & -(CIPPX*GIPY-CIPPY*GIPX)*DM5
+ & +(RIP3X*GIPpY-RIP3Y*GIPpX)*DM6) *TFTHE2
+C FOURTH ATOM BY THETA1
+ TDX(4)=-((GIZ*RIPY-GIY*RIPZ)*DM1
+ & -(GIPZ*RIPY-GIPY*RIPZ)*DM3) *TFTHE1
+ TDY(4)=-((GIX*RIPZ-GIZ*RIPX)*DM1
+ & -(GIPX*RIPZ-GIPZ*RIPX)*DM3) *TFTHE1
+ TDZ(4)=-((GIY*RIPX-GIX*RIPY)*DM1
+ & -(GIPY*RIPX-GIPX*RIPY)*DM3) *TFTHE1
+C FOURTH ATOM BY THETA2
+ TDX(4)=TDX(4)+
+ & ((GIPPY*RIPZ-GIPPZ*RIPY-GIPY*CIP3Z+GIPZ*CIP3Y)*DM4
+ & -(GIPY*RIPZ-GIPZ*RIPY)*DM5
+ & -(CIP3Y*GIPPZ-CIP3Z*GIPPY)*DM6)*TFTHE2
+ TDY(4)=TDY(4)+
+ & ((GIPPZ*RIPX-GIPPX*RIPZ-GIPZ*CIP3X+GIPX*CIP3Z)*DM4
+ & -(GIPZ*RIPX-GIPX*RIPZ)*DM5
+ & -(CIP3Z*GIPPX-CIP3X*GIPPZ)*DM6)*TFTHE2
+ TDZ(4)=TDZ(4)+
+ & ((GIPPX*RIPY-GIPPY*RIPX-GIPX*CIP3Y+GIPY*CIP3X)*DM4
+ & -(GIPX*RIPY-GIPY*RIPX)*DM5
+ & -(CIP3X*GIPPY-CIP3Y*GIPPX)*DM6)*TFTHE2
+C FIFTH ATOM BY THETA2
+ TDX(5)=-((GIPZ*RIPPY-GIPY*RIPPZ)*DM4
+ & -(GIPPZ*RIPPY-GIPPY*RIPPZ)*DM6)*TFTHE2
+ TDY(5)=-((GIPX*RIPPZ-GIPZ*RIPPX)*DM4
+ & -(GIPPX*RIPPZ-GIPPZ*RIPPX)*DM6)*TFTHE2
+ TDZ(5)=-((GIPY*RIPPX-GIPX*RIPPY)*DM4
+ & -(GIPPY*RIPPX-GIPPX*RIPPY)*DM6)*TFTHE2
+C !! END OF FORCE DIRECTION!!!!
+ DO II=1,5
+ gdfat(1,iatom(II))=gdfat(1,iatom(II))+TDX(II)
+ gdfat(2,iatom(II))=gdfat(2,iatom(II))+TDY(II)
+ gdfat(3,iatom(II))=gdfat(3,iatom(II))+TDZ(II)
+ ENDDO
+C energy calculation
+ enethe = enethe + ethe
+ ENDDO
+
+ edfator = enephi + enethe
+
+ RETURN
+ END
+
+ subroutine edfan(edfanei)
+C DFA neighboring CA restraint
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.DFA'
+
+ integer i,j,imin
+ integer kshnum, n1atom
+
+ double precision enenei,tmp_n
+ double precision pai,hpai
+ double precision jix,jiy,jiz,ndiff,snorm_nei
+ double precision t2dx(maxres),t2dy(maxres),t2dz(maxres)
+ double precision dr,dr2,half,ntmp,dtmp
+
+ parameter(dr=0.25d0,dr2=0.50d0,half=0.50d0)
+ parameter(pai=3.14159265358979323846D0)
+ parameter(hpai=1.5707963267948966D0)
+ parameter(snorm_nei=0.886226925452758D0)
+
+ edfanei = 0.0d0
+ enenei = 0.0d0
+ gdfan = 0.0d0
+
+c print*, 's1:', s1(:)
+c print*, 's2:', s2(:)
+
+ do i=1, idfanei
+
+ kshnum=kshell(i)
+ n1atom=ineilis(i)+ishiftca
+C write(*,*) 'kshnum,n1atom:', kshnum, n1atom
+
+ tmp_n=0.0d0
+ ftmp=0.0d0
+ dnei=0.0d0
+ dist=0.0d0
+ t1dx=0.0d0
+ t1dy=0.0d0
+ t1dz=0.0d0
+ t2dx=0.0d0
+ t2dy=0.0d0
+ t2dz=0.0d0
+
+ do j = ishiftca+1, ilastca
+
+ if (n1atom.eq.j) cycle
+
+ jix=c(1,j)-c(1,n1atom)
+ jiy=c(2,j)-c(2,n1atom)
+ jiz=c(3,j)-c(3,n1atom)
+ dist=sqrt(jix*jix+jiy*jiy+jiz*jiz)
+
+c write(*,*) n1atom, j, dist
+
+ if(kshnum.ne.1)then
+ if (dist.lt.s1(kshnum).and.
+ & dist.gt.s2(kshnum-1)) then
+
+ tmp_n=tmp_n+1.0d0
+
+c write(*,*) 'case1:',tmp_n
+
+ t1dx=t1dx+0.0d0
+ t1dy=t1dy+0.0d0
+ t1dz=t1dz+0.0d0
+ t2dx(j)=0.0d0
+ t2dy(j)=0.0d0
+ t2dz(j)=0.0d0
+
+ elseif(dist.ge.s1(kshnum).and.
+ & dist.le.s2(kshnum)) then
+
+ dnei=(dist-s1(kshnum))/dr2*pai
+ tmp_n=tmp_n + half*(1+cos(dnei))
+c write(*,*) 'case2:',tmp_n
+ ftmp=-pai*sin(dnei)/dr2/dist/2.0d0
+c center atom
+ t1dx=t1dx+jix*ftmp
+ t1dy=t1dy+jiy*ftmp
+ t1dz=t1dz+jiz*ftmp
+c neighbor atoms
+ t2dx(j)=-jix*ftmp
+ t2dy(j)=-jiy*ftmp
+ t2dz(j)=-jiz*ftmp
+c
+ elseif(dist.ge.s1(kshnum-1).and.
+ & dist.le.s2(kshnum-1)) then
+ dnei=(dist-s1(kshnum-1))/dr2*pai
+ tmp_n=tmp_n + 1.0d0 - half*(1+cos(dnei))
+c write(*,*) 'case3:',tmp_n
+ ftmp = hpai*sin(dnei)/dr2/dist
+c center atom
+ t1dx=t1dx+jix*ftmp
+ t1dy=t1dy+jiy*ftmp
+ t1dz=t1dz+jiz*ftmp
+c neighbor atoms
+ t2dx(j)=-jix*ftmp
+ t2dy(j)=-jiy*ftmp
+ t2dz(j)=-jiz*ftmp
+
+ endif
+
+ elseif(kshnum.eq.1) then
+
+ if(dist.lt.s1(kshnum))then
+
+ tmp_n=tmp_n+1.0d0
+c write(*,*) 'case4:',tmp_n
+ t1dx=t1dx+0.0d0
+ t1dy=t1dy+0.0d0
+ t1dz=t1dz+0.0d0
+ t2dx(j)=0.0d0
+ t2dy(j)=0.0d0
+ t2dz(j)=0.0d0
+
+ elseif(dist.ge.s1(kshnum).and.
+ & dist.le.s2(kshnum))then
+
+ dnei=(dist-s1(kshnum))/dr2*pai
+ tmp_n=tmp_n + half*(1+cos(dnei))
+c write(*,*) 'case5:',tmp_n
+ ftmp = -hpai*sin(dnei)/dr2/dist
+c center atom
+ t1dx=t1dx+jix*ftmp
+ t1dy=t1dy+jiy*ftmp
+ t1dz=t1dz+jiz*ftmp
+c neighbor atoms
+ t2dx(j)=-jix*ftmp
+ t2dy(j)=-jiy*ftmp
+ t2dz(j)=-jiz*ftmp
+
+ endif
+ endif
+ enddo
+
+ scc=0.0d0
+ enei=0.0d0
+ tmp_fnei=0.0d0
+ ndiff=0.0d0
+
+ do imin=1,ineinum(i)
+
+ ndiff = tmp_n-fnei(i,imin)
+ dtmp = ndiff*ndiff
+
+ if (dtmp.ge.15.0d0) then
+ ntmp = 0.0d0
+ else
+c ntmp = dfaexp( idint(dtmp*1000) + 1 )
+ ntmp = exp(-dtmp)
+ end if
+
+ enei=enei+sccnei(i,imin)*ntmp
+ tmp_fnei=tmp_fnei-
+ & sccnei(i,imin)*ntmp*ndiff*2.0d0
+ scc=scc+sccnei(i,imin)
+
+c write(*,'(a,1x,2i8,f12.7,i8,3f12.7)')'NEI:',i,imin,tmp_n,
+c & fnei(i,imin),sccnei(i,imin),enei,scc
+ enddo
+
+ enei=-enei/scc*snorm_nei*nei_inc*wwnei
+ tmp_fnei=tmp_fnei/scc*snorm_nei*nei_inc*wwnei
+
+c if (abs(enei).lt.1.0d-20)then
+c enei=0.0d0
+c endif
+c if (abs(tmp_fnei).lt.1.0d-20) then
+c tmp_fnei=0.0d0
+c endif
+
+c force calculation
+ t1dx=t1dx*tmp_fnei
+ t1dy=t1dy*tmp_fnei
+ t1dz=t1dz*tmp_fnei
+
+ do j=ishiftca+1,ilastca
+ t2dx(j)=t2dx(j)*tmp_fnei
+ t2dy(j)=t2dy(j)*tmp_fnei
+ t2dz(j)=t2dz(j)*tmp_fnei
+ enddo
+
+ gdfan(1,n1atom)=gdfan(1,n1atom)+t1dx
+ gdfan(2,n1atom)=gdfan(2,n1atom)+t1dy
+ gdfan(3,n1atom)=gdfan(3,n1atom)+t1dz
+
+ do j=ishiftca+1,ilastca
+ gdfan(1,j)=gdfan(1,j)+t2dx(j)
+ gdfan(2,j)=gdfan(2,j)+t2dy(j)
+ gdfan(3,j)=gdfan(3,j)+t2dz(j)
+ enddo
+c energy calculation
+
+ enenei=enenei+enei
+
+ enddo
+
+ edfanei=enenei
+
+ return
+ end
+
+ subroutine edfab(edfabeta)
+
+ implicit real*8 (a-h,o-z)
+
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.DFA'
+
+ real*8 PAI
+ parameter(PAI=3.14159265358979323846D0)
+ parameter (maxca=800)
+C sheet variables
+ real*8 bx(maxres),by(maxres),bz(maxres)
+ real*8 vbet(maxres,maxres)
+ real*8 shetfx(maxres),shetfy(maxres),shetfz(maxres)
+ real*8 shefx(maxres,12),shefy(maxres,12),shefz(maxres,12)
+ real*8 vbeta,vbetp,vbetm
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ & c00,s00,ulnex,dnex
+ real*8 dp45,dm45,w_beta
+
+ real*8 cph(maxca),cth(maxca)
+ real*8 atx(maxca),aty(maxca),atz(maxca)
+ real*8 atmx(maxca),atmy(maxca),atmz(maxca)
+ real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
+ real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
+ real*8 sth(maxca)
+ real*8 astx(maxca),asty(maxca),astz(maxca)
+ real*8 astmx(maxca),astmy(maxca),astmz(maxca)
+ real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
+ real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
+
+ real*8 atxnum(maxca),atynum(maxca),atznum(maxca),
+ & astxnum(maxca),astynum(maxca),astznum(maxca),
+ & atmxnum(maxca),atmynum(maxca),atmznum(maxca),
+ & astmxnum(maxca),astmynum(maxca),astmznum(maxca),
+ & atmmxnum(maxca),atmmynum(maxca),atmmznum(maxca),
+ & astmmxnum(maxca),astmmynum(maxca),astmmznum(maxca),
+ & atm3xnum(maxca),atm3ynum(maxca),atm3znum(maxca),
+ & astm3xnum(maxca),astm3ynum(maxca),astm3znum(maxca),
+ & cth_orig(maxca),sth_orig(maxca)
+
+ common /sheca/ bx,by,bz
+ common /shee/ vbeta,vbet,vbetp,vbetm
+ common /shetf/ shetfx,shetfy,shetfz
+ common /shef/ shefx, shefy, shefz
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ & c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+
+ common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
+ $ atmmz,atm3x,atm3y,atm3z
+ common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
+ $ astmmz,astm3x,astm3y,astm3z
+
+ common /coscos/ cph,cth
+ common /sinsin/ sth
+
+C End of sheet variables
+
+ integer i,j
+ double precision enebet
+
+ enebet=0.0d0
+ bx=0.0d0;by=0.0d0;bz=0.0d0
+ shetfx=0.0d0;shetfy=0.0d0;shetfz=0.0d0
+
+ gdfab=0.0d0
+
+ do i=ishiftca+1,ilastca
+ bx(i-ishiftca)=c(1,i)
+ by(i-ishiftca)=c(2,i)
+ bz(i-ishiftca)=c(3,i)
+ enddo
+
+c do i=1,ilastca-ishiftca
+c read(99,*) bx(i),by(i),bz(i)
+c enddo
+c close(99)
+
+ dca=0.25d0**2
+ dshe=0.3d0**2
+ ULHB=5.0D0
+ ULDHB=5.0D0
+ ULNEX=COS(60.0D0/180.0D0*PAI)
+
+ DLHB=1.0D0
+ DLDHB=1.0D0
+
+ DNEX=0.3D0**2
+
+ C00=COS((1.0D0+10.0D0/180.0D0)*PAI)
+ S00=SIN((1.0D0+10.0D0/180.0D0)*PAI)
+
+ W_BETA=0.5D0
+ DP45=W_BETA
+ DM45=W_BETA
+
+C END OF INITIALIZATION
+
+ nca=ilastca-ishiftca
+
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+
+c end of sheet energy and force
+
+ do j=1,nca
+ shetfx(j)=shetfx(j)*beta_inc
+ shetfy(j)=shetfy(j)*beta_inc
+ shetfz(j)=shetfz(j)*beta_inc
+c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
+ enddo
+
+ vbeta=vbeta*beta_inc
+ enebet=vbeta
+ edfabeta=enebet
+
+ do j=1,nca
+ gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
+ gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
+ gdfab(3,j+ishiftca)=gdfab(3,j+ishiftca)-shetfz(j)
+ enddo
+
+#ifdef DEBUG1
+ do j=1,nca
+ write(*,'(5x,i5,10x,3f10.5)') j,bx(j),by(j),bz(j)
+ enddo
+
+
+ gdfab=0
+ dinc=0.001
+ do j=1,nca
+ cth_orig(j)=cth(j)
+ sth_orig(j)=sth(j)
+ enddo
+
+ do j=1,nca
+
+ bx(j)=bx(j)+dinc
+ call angvectors(nca)
+ bx(j)=bx(j)-2*dinc
+ call angvectors(nca)
+ atxnum(j)=0.5*(cth(j)-cth_orig(j))/dinc
+ astxnum(j)=0.5*(sth(j)-sth_orig(j))/dinc
+ if (j.gt.1) then
+ atmxnum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
+ astmxnum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
+ endif
+ if (j.gt.2) then
+ atmmxnum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
+ astmmxnum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
+ endif
+ if (j.gt.3) then
+ atm3xnum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
+ astm3xnum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
+ endif
+ bx(j)=bx(j)+dinc
+ by(j)=by(j)+dinc
+ call angvectors(nca)
+ by(j)=by(j)-2*dinc
+ call angvectors(nca)
+ by(j)=by(j)+dinc
+ atynum(j)=0.5*(cth(j)-cth_orig(j))/dinc
+ astynum(j)=0.5*(sth(j)-sth_orig(j))/dinc
+ if (j.gt.1) then
+ atmynum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
+ astmynum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
+ endif
+ if (j.gt.2) then
+ atmmynum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
+ astmmynum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
+ endif
+ if (j.gt.3) then
+ atm3ynum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
+ astm3ynum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
+ endif
+
+ bz(j)=bz(j)+dinc
+ call angvectors(nca)
+ bz(j)=bz(j)-2*dinc
+ call angvectors(nca)
+ bz(j)=bz(j)+dinc
+
+ atznum(j)=0.5*(cth(j)-cth_orig(j))/dinc
+ astznum(j)=0.5*(sth(j)-sth_orig(j))/dinc
+ if (j.gt.1) then
+ atmznum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc
+ astmznum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc
+ endif
+ if (j.gt.2) then
+ atmmznum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc
+ astmmznum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc
+ endif
+ if (j.gt.3) then
+ atm3znum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc
+ astm3znum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc
+ endif
+
+ enddo
+
+ do i=1,nca
+ write (*,'(2i5,a2,6f10.5)')
+ & i,1,"x",atxnum(i),atx(i),atxnum(i)/atx(i),
+ & astxnum(i),astx(i),astxnum(i)/astx(i),
+ & i,1,"y",atynum(i),aty(i),atynum(i)/aty(i),
+ & astynum(i),asty(i),astynum(i)/asty(i),
+ & i,1,"z",atznum(i),atz(i),atznum(i)/atz(i),
+ & astznum(i),astz(i),astznum(i)/astz(i),
+ & i,2,"x",atmxnum(i),atmx(i),atmxnum(i)/atmx(i),
+ & astmxnum(i),astmx(i),astmxnum(i)/astmx(i),
+ & i,2,"y",atmynum(i),atmy(i),atmynum(i)/atmy(i),
+ & astmynum(i),astmy(i),astmynum(i)/astmy(i),
+ & i,2,"z",atmznum(i),atmz(i),atmznum(i)/atmz(i),
+ & astmznum(i),astmz(i),astmznum(i)/astmz(i),
+ & i,3,"x",atmmxnum(i),atmmx(i),atmmxnum(i)/atmmx(i),
+ & astmmxnum(i),astmmx(i),astmmxnum(i)/astmmx(i),
+ & i,3,"y",atmmynum(i),atmmy(i),atmmynum(i)/atmmy(i),
+ & astmmynum(i),astmmy(i),astmmynum(i)/astmmy(i),
+ & i,3,"z",atmmznum(i),atmmz(i),atmmznum(i)/atmmz(i),
+ & astmmznum(i),astmmz(i),astmmznum(i)/astmmz(i),
+ & i,4,"x",atm3xnum(i),atm3x(i),atm3xnum(i)/atm3x(i),
+ & astm3xnum(i),astm3x(i),astm3xnum(i)/astm3x(i),
+ & i,4,"y",atm3ynum(i),atm3y(i),atm3ynum(i)/atm3y(i),
+ & astm3ynum(i),astm3y(i),astm3ynum(i)/astm3y(i),
+ & i,4,"z",atm3znum(i),atm3z(i),atm3znum(i)/atm3z(i),
+ & astm3znum(i),astm3z(i),astm3znum(i)/astm3z(i),
+ & i,0," ",cth_orig(i),sth_orig(i)
+ enddo
+
+
+ gdfab=0
+ dinc=0.001
+
+ do j=1,nca
+
+ bx(j)=bx(j)+dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta1=vbeta*beta_inc
+ bx(j)=bx(j)-2*dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta2=vbeta*beta_inc
+ gdfab(1,j)=(vbeta2-vbeta1)/dinc/2
+ bx(j)=bx(j)+dinc
+
+ by(j)=by(j)+dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta1=vbeta*beta_inc
+ by(j)=by(j)-2*dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta2=vbeta*beta_inc
+ gdfab(2,j)=(vbeta2-vbeta1)/dinc/2
+ by(j)=by(j)+dinc
+
+ bz(j)=bz(j)+dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta1=vbeta*beta_inc
+ bz(j)=bz(j)-2*dinc
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ vbeta2=vbeta*beta_inc
+ gdfab(3,j)=(vbeta2-vbeta1)/dinc/2
+ bz(j)=bz(j)+dinc
+
+
+ enddo
+
+
+ call angvectors(nca)
+ call sheetforce(nca,wshet)
+ do j=1,nca
+ shetfx(j)=shetfx(j)*beta_inc
+ shetfy(j)=shetfy(j)*beta_inc
+ shetfz(j)=shetfz(j)*beta_inc
+ enddo
+
+
+ write(*,*) 'xyz analytical and numerical gradient'
+ do j=1,nca
+ write(*,'(5x,i5,10x,6f10.5)') j,-shetfx(j),-shetfy(j),-shetfz(j)
+ & ,(-gdfab(i,j),i=1,3)
+ enddo
+
+ do j=1,nca
+ write(*,'(5x,i5,10x,3f10.2)') j,shetfx(j)/gdfab(1,j),
+ & shetfy(j)/gdfab(2,j),
+ & shetfz(j)/gdfab(3,j)
+ enddo
+
+ stop
+#endif
+
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine angvectors(nca)
+c implicit real*4(a-h,o-z)
+ implicit none
+ integer nca
+ integer maxca
+ parameter(maxca=800)
+ real*8 pai,zero
+ parameter(PAI=3.14159265358979323846D0,zero=0.0d0)
+
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 apx(maxca),apy(maxca),apz(maxca)
+ real*8 apmx(maxca),apmy(maxca),apmz(maxca)
+ real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
+ real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
+ real*8 atx(maxca),aty(maxca),atz(maxca)
+ real*8 atmx(maxca),atmy(maxca),atmz(maxca)
+ real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
+ real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
+ real*8 astx(maxca),asty(maxca),astz(maxca)
+ real*8 astmx(maxca),astmy(maxca),astmz(maxca)
+ real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
+ real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
+ real*8 sth(maxca)
+ real*8 cph(maxca),cth(maxca)
+ real*8 ulcos(maxca)
+ real*8 p,c
+ integer i, ip, ipp, ip3, j
+ real*8 rx(maxca, maxca), ry(maxca, maxca), rz(maxca, maxca)
+ real*8 rix, riy, riz, ripx, ripy, ripz, rippx, rippy, rippz
+ real*8 gix, giy, giz, gipx, gipy, gipz, gippx, gippy, gippz
+ real*8 cix, ciy, ciz, cipx, cipy, cipz
+ real*8 gpcrp_x, gpcrp_y, gpcrp_z, d_gpcrp, gpcrp__g
+ real*8 d10, d11, d12, d13, d20, d21, d22, d23, d24
+ real*8 d30, d31, d32, d33, d34, d35, d40, d41, d42, d43
+ real*8 d_gcr, d_gcr3, d_gmcrim,d_gmcrim3,dgmmcrimm,d_gmmcrimm3
+ real*8 dg, dg3, dg30, dgm, dgm3, dgmm, dgmm3, dgp, dri
+ real*8 dri3, drim, drim3, drimm, drip, dripp, g3gmm, g3rim
+ real*8 g3x, g3y, g3z, d_gmmcrimm, g3rim_,gcr__gm
+ real*8 gcr_x,gcr_y,gcr_z,ggm,ggp,gmcrim__gmm
+ real*8 gmcrim_x,gmcrim_y,gmcrim_z,gmmcrimm__gmmm
+ real*8 gmmcrimm_x,gmmcrimm_y,gmmcrimm_z,gmmgm,gmmr
+ real*8 gmmx,gmmy,gmmz,gmrp,gmx,gmy,gmz,gpx,gpy,gpz
+ real*8 grpp,gx,gy,gz
+ real*8 rim3x,rim3y,rim3z,rimmx,rimmy,rimmz,rimx,rimy,rimz
+ real*8 sd10,sd11,sd20,sd21,sd22,sd30,sd31,sd32,sd40,sd41
+ integer inb,nmax,iselect
+
+ common /sheca/ bx,by,bz
+ common /difvec/ rx, ry, rz
+ common /ulang/ ulcos
+ common /phys1/ inb,nmax,iselect
+ common /phys4/ p,c
+ common /kyori2/ dis
+ common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
+ & apmmz,apm3x,apm3y,apm3z
+ common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
+ & atmmz,atm3x,atm3y,atm3z
+ common /coscos/ cph,cth
+ common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
+ & astmmz,astm3x,astm3y,astm3z
+ common /sinsin/ sth
+C-------------------------------------------------------------------------------
+c write(*,*) 'inside angvectors'
+C initialize
+ p=0.1d0
+ c=1.0d0
+ inb=nca
+ cph=zero; cth=zero; sth=zero
+ apx=zero;apy=zero;apz=zero;apmx=zero;apmy=zero;apmz=zero
+ apmmx=zero;apmmy=zero;apmmz=zero;apm3x=zero;apm3y=zero;apm3z=zero
+ atx=zero;aty=zero;atz=zero;atmx=zero;atmy=zero;atmz=zero
+ atmmx=zero;atmmy=zero;atmmz=zero;atm3x=zero;atm3y=zero;atm3z=zero
+ astx=zero;asty=zero;astz=zero;astmx=zero;astmy=zero;astmz=zero
+ astmmx=zero;astmmy=zero;astmmz=zero;astm3x=zero;astm3y=zero
+ astm3z=zero
+C end of initialize
+C r[x,y,z] calc and distance calculation
+ rx=zero;ry=zero;rz=zero
+
+ do i=1,inb
+ do j=1,inb
+ rx(i,j)=bx(j)-bx(i)
+ ry(i,j)=by(j)-by(i)
+ rz(i,j)=bz(j)-bz(i)
+ dis(i,j)=sqrt(rx(i,j)**2+ry(i,j)**2+rz(i,j)**2)
+c write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
+c write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
+c write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
+c write(*,*) 'dis(i,j):',i,j,dis(i,j)
+ enddo
+ enddo
+c end of r[x,y,z] calc
+C cos calc
+ do i=1,inb-2
+ ip=i+1
+ ipp=i+2
+
+ if(dis(i,ip).ge.1.0e-8.and.dis(ip,ipp).ge.1.0e-8) then
+ ulcos(i)=rx(i,ip)*rx(ip,ipp)+ry(i,ip)*ry(ip,ipp)
+ $ +rz(i,ip)*rz(ip,ipp)
+ ulcos(i)=ulcos(i)/(dis(i,ip)*dis(ip,ipp))
+ endif
+ enddo
+c end of virtual bond angle
+c write(*,*) 'inside angvectors1'
+crc do i=1,inb-3
+ do i=1,inb
+ ip=i+1
+ ipp=i+2
+ ip3=i+3
+ rix=bx(ip)-bx(i)
+ riy=by(ip)-by(i)
+ riz=bz(ip)-bz(i)
+ ripx=bx(ipp)-bx(ip)
+ ripy=by(ipp)-by(ip)
+ ripz=bz(ipp)-bz(ip)
+ rippx=bx(ip3)-bx(ipp)
+ rippy=by(ip3)-by(ipp)
+ rippz=bz(ip3)-bz(ipp)
+
+ gx=riy*ripz-riz*ripy
+ gy=riz*ripx-rix*ripz
+ gz=rix*ripy-riy*ripx
+ gpx=ripy*rippz-ripz*rippy
+ gpy=ripz*rippx-ripx*rippz
+ gpz=ripx*rippy-ripy*rippx
+ gpcrp_x=gpy*ripz-gpz*ripy
+ gpcrp_y=gpz*ripx-gpx*ripz
+ gpcrp_z=gpx*ripy-gpy*ripx
+ d_gpcrp=sqrt(gpcrp_x**2+gpcrp_y**2+gpcrp_z**2)
+ gpcrp__g=gx*gpy*ripz+gpx*ripy*gz+ripx*gpz*gy
+ & -gz*gpy*ripx-gpz*ripy*gx-ripz*gpx*gy
+
+ if(i.ge.2) then
+ rimx=bx(i)-bx(i-1)
+ rimy=by(i)-by(i-1)
+ rimz=bz(i)-bz(i-1)
+ gmx=rimy*riz-rimz*riy
+ gmy=rimz*rix-rimx*riz
+ gmz=rimx*riy-rimy*rix
+ dgm=sqrt(gmx**2+gmy**2+gmz**2)
+ dgm3=dgm**3
+ ggm=gmx*gx+gmy*gy+gmz*gz
+ gmrp=gmx*ripx+gmy*ripy+gmz*ripz
+ drim=dis(i-1,i)
+ drim3=drim**3
+ gcr_x=gy*riz-gz*riy
+ gcr_y=gz*rix-gx*riz
+ gcr_z=gx*riy-gy*rix
+ d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
+ d_gcr3=d_gcr**3
+ gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
+ & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
+ endif
+c write(*,*) 'inside angvectors2'
+ if(i.ge.3) then
+ rimmx=bx(i-1)-bx(i-2)
+ rimmy=by(i-1)-by(i-2)
+ rimmz=bz(i-1)-bz(i-2)
+ drimm=dis(i-2,i-1)
+ gmmx=rimmy*rimz-rimmz*rimy
+ gmmy=rimmz*rimx-rimmx*rimz
+ gmmz=rimmx*rimy-rimmy*rimx
+ dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
+ dgmm3=dgmm**3
+ gmmgm=gmmx*gmx+gmmy*gmy+gmmz*gmz
+ gmmr=gmmx*rix+gmmy*riy+gmmz*riz
+ gmcrim_x=gmy*rimz-gmz*rimy
+ gmcrim_y=gmz*rimx-gmx*rimz
+ gmcrim_z=gmx*rimy-gmy*rimx
+ d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
+ d_gmcrim3=d_gmcrim**3
+ gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
+ & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
+ endif
+
+ if(i.ge.4) then
+ rim3x=bx(i-2)-bx(i-3)
+ rim3y=by(i-2)-by(i-3)
+ rim3z=bz(i-2)-bz(i-3)
+ g3x=rim3y*rimmz-rim3z*rimmy
+ g3y=rim3z*rimmx-rim3x*rimmz
+ g3z=rim3x*rimmy-rim3y*rimmx
+ dg30=sqrt(g3x**2+g3y**2+g3z**2)
+ g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
+ g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
+cc**********************************************************************
+ gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
+ gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
+ gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
+ d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
+ d_gmmcrimm3=d_gmmcrimm**3
+ gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
+ & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
+ endif
+
+ dri=dis(i,i+1)
+ drip=dis(i+1,i+2)
+ dripp=dis(i+2,i+3)
+ dri3=dri**3
+ dg=sqrt(gx**2+gy**2+gz**2)
+ dgp=sqrt(gpx**2+gpy**2+gpz**2)
+ dg3=dg**3
+
+ ggp=gx*gpx+gy*gpy+gz*gpz
+ grpp=gx*rippx+gy*rippy+gz*rippz
+
+ if(dg.gt.0.0D0.and.dripp.gt.0.0D0.and.dgp.gt.0.0D0
+ & .and.d_gpcrp.gt.0.0D0) then
+ cph(i)=grpp/dg/dripp
+ cth(i)=ggp/dg/dgp
+ sth(i)=gpcrp__g/d_gpcrp/dg
+ else
+c
+ cph(i)=1.0D0
+ cth(i)=1.0D0
+ sth(i)=0.0D0
+ endif
+
+c write(*,*) 'inside angvectors3'
+
+ if(dgp.gt.0.0D0.and.dg3.gt.0.0D0
+ & .and.dripp.gt.0.0D0.and.d_gpcrp.gt.0.0D0) then
+ d10=1.0D0/(dg*dgp)
+ d11=ggp/(dg3*dgp)
+ d12=1.0D0/(dg*dripp)
+ d13=grpp/(dg3*dripp)
+ sd10=1.0D0/(d_gpcrp*dg)
+ sd11=gpcrp__g/(d_gpcrp*dg3)
+ else
+ d10=0.0D0
+ d11=0.0D0
+ d12=0.0D0
+ d13=0.0D0
+ sd10=0.0D0
+ sd11=0.0D0
+ endif
+
+ atx(i)=(ripz*gpy-ripy*gpz)*d10
+ & -(gy*ripz-gz*ripy)*d11
+ aty(i)=(ripx*gpz-ripz*gpx)*d10
+ & -(gz*ripx-gx*ripz)*d11
+ atz(i)=(ripy*gpx-ripx*gpy)*d10
+ & -(gx*ripy-gy*ripx)*d11
+ astx(i)=sd10*(-gpx*ripy**2+ripx*gpz*ripz
+ & +ripy*gpy*ripx-gpx*ripz**2)
+ & -sd11*(gy*ripz-gz*ripy)
+ asty(i)=sd10*(-gpy*ripz**2+gpx*ripy*ripx
+ & -gpy*ripx**2+gpz*ripy*ripz)
+ & -sd11*(-gx*ripz+gz*ripx)
+ astz(i)=sd10*(ripy*gpy*ripz-gpz*ripx**2
+ & -gpz*ripy**2+ripz*gpx*ripx)
+ & -sd11*(gx*ripy-gy*ripx)
+ apx(i)=(ripz*rippy-ripy*rippz)*d12
+ & -(gy*ripz-gz*ripy)*d13
+ apy(i)=(ripx*rippz-ripz*rippx)*d12
+ & -(gz*ripx-gx*ripz)*d13
+ apz(i)=(ripy*rippx-ripx*rippy)*d12
+ & -(gx*ripy-gy*ripx)*d13
+
+ if(i.ge.2) then
+ cix=bx(ip)-bx(i-1)
+ ciy=by(ip)-by(i-1)
+ ciz=bz(ip)-bz(i-1)
+ cipx=bx(ipp)-bx(i)
+ cipy=by(ipp)-by(i)
+ cipz=bz(ipp)-bz(i)
+ ripx=bx(ipp)-bx(ip)
+ ripy=by(ipp)-by(ip)
+ ripz=bz(ipp)-bz(ip)
+ if(dgm3.gt.0.0D0.and.dg3.gt.0.0D0.and.drip.gt.0.0D0
+ & .and.d_gcr3.gt.0.0D0) then
+ d20=1.0D0/(dg*dgm)
+ d21=ggm/(dgm3*dg)
+ d22=ggm/(dgm*dg3)
+ d23=1.0D0/(dgm*drip)
+ d24=gmrp/(dgm3*drip)
+ sd20=1.0D0/(d_gcr*dgm)
+ sd21=gcr__gm/(d_gcr3*dgm)
+ sd22=gcr__gm/(d_gcr*dgm3)
+ else
+ d20=0.0D0
+ d21=0.0D0
+ d22=0.0D0
+ d23=0.0D0
+ d24=0.0D0
+ sd20=0.0D0
+ sd21=0.0D0
+ sd22=0.0D0
+ endif
+ atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
+ & -(ciy*gmz-ciz*gmy)*d21
+ & +(ripy*gz-ripz*gy)*d22
+ atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
+ & -(ciz*gmx-cix*gmz)*d21
+ & +(ripz*gx-ripx*gz)*d22
+ atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
+ & -(cix*gmy-ciy*gmx)*d21
+ & +(ripx*gy-ripy*gx)*d22
+cc**********************************************************************
+ astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
+ & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
+ & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
+ & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
+ & +gcr_z*(-ripz*rix+gy))
+ & -sd22*(-gmy*ciz+gmz*ciy)
+
+ astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
+ & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
+ & +riz*ripz*gmy)
+ & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
+ & -gcr_z*(ripz*riy+gx))
+ & -sd22*(gmx*ciz-gmz*cix)
+
+ astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
+ & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
+ & -riz*gx*cix)
+ & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
+ & +gcr_z*(ripy*riy+ripx*rix))
+ & -sd22*(-gmx*ciy+gmy*cix)
+cc**********************************************************************
+ apmx(i)=(ciy*ripz-ripy*ciz)*d23
+ & -(ciy*gmz-ciz*gmy)*d24
+ apmy(i)=(ciz*ripx-ripz*cix)*d23
+ & -(ciz*gmx-cix*gmz)*d24
+ apmz(i)=(cix*ripy-ripx*ciy)*d23
+ & -(cix*gmy-ciy*gmx)*d24
+ endif
+
+ if(i.ge.3) then
+ if(dgm3.gt.0.0D0.and.dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
+ & .and.d_gmcrim3.gt.0.0D0) then
+ d30=1.0D0/(dgm*dgmm)
+ d31=gmmgm/(dgm3*dgmm)
+ d32=gmmgm/(dgm*dgmm3)
+ d33=1.0D0/(dgmm*dri)
+ d34=gmmr/(dgmm3*dri)
+ d35=gmmr/(dgmm*dri3)
+ sd30=1.0D0/(d_gmcrim*dgmm)
+ sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
+ sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
+ else
+ d30=0.0D0
+ d31=0.0D0
+ d32=0.0D0
+ d33=0.0D0
+ d34=0.0D0
+ d35=0.0D0
+ sd30=0.0D0
+ sd31=0.0D0
+ sd32=0.0D0
+ endif
+
+c write(*,*) 'inside angvectors4'
+
+cc**********************************************************************
+ atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
+ & -(ciy*gmz-ciz*gmy)*d31
+ & -(gmmy*rimmz-gmmz*rimmy)*d32
+ atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
+ & -(ciz*gmx-cix*gmz)*d31
+ & -(gmmz*rimmx-gmmx*rimmz)*d32
+ atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
+ & -(cix*gmy-ciy*gmx)*d31
+ & -(gmmx*rimmy-gmmy*rimmx)*d32
+cc**********************************************************************
+ astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
+ & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
+ & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
+ & -ciy*rimy*gmmx-rimz*gmx*rimmz)
+ & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
+ & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
+ & -sd32*(gmmy*rimmz-rimmy*gmmz)
+
+ astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
+ & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
+ & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
+ & +gmz*rimy*rimmz-rimz*ciz*gmmy)
+ & -sd31*(gmcrim_x*(cix*rimy-gmz)
+ & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
+ & -sd32*(-gmmx*rimmz+rimmx*gmmz)
+
+ astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
+ & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
+ & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
+ & +rimz*ciy*gmmy+rimz*gmx*rimmx)
+ & -sd31*(gmcrim_x*(cix*rimz+gmy)
+ & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
+ & -sd32*(gmmx*rimmy-rimmx*gmmy)
+c**********************************************************************
+ apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
+ & -(gmmy*rimmz-gmmz*rimmy)*d34
+ & +rix*d35
+ apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
+ & -(gmmz*rimmx-gmmx*rimmz)*d34
+ & +riy*d35
+ apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
+ & -(gmmx*rimmy-gmmy*rimmx)*d34
+ & +riz*d35
+ endif
+
+ if(i.ge.4) then
+ if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
+ & .and.drim3.gt.0.0D0
+ & .and.d_gmmcrimm3.gt.0.0D0) then
+ d40=1.0D0/(dg30*dgmm)
+ d41=g3gmm/(dg30*dgmm3)
+ d42=1.0D0/(dg30*drim)
+ d43=g3rim_/(dg30*drim3)
+ sd40=1.0D0/(dg30*d_gmmcrimm)
+ sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
+ else
+ d40=0.0D0
+ d41=0.0D0
+ d42=0.0D0
+ d43=0.0D0
+ sd40=0.0D0
+ sd41=0.0D0
+ endif
+ atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
+ & -(gmmy*rimmz-gmmz*rimmy)*d41
+ atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
+ & -(gmmz*rimmx-gmmx*rimmz)*d41
+ atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
+ & -(gmmx*rimmy-gmmy*rimmx)*d41
+cc**********************************************************************
+ astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
+ & -g3z*rimmz*rimmx+rimmy**2*g3x)
+ & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
+ & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
+
+ astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
+ & -rimmx*rimmy*g3x+rimmz**2*g3y)
+ & -sd41*(-gmmcrimm_x*rimmx*rimmy
+ & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmy)
+
+c & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
+
+ astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
+ & +g3z*rimmx**2-rimmz*rimmy*g3y)
+ & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
+ & +gmmcrimm_z*(rimmy**2+rimmx**2))
+c**********************************************************************
+ apm3x(i)=g3x*d42-rimx*d43
+ apm3y(i)=g3y*d42-rimy*d43
+ apm3z(i)=g3z*d42-rimz*d43
+ endif
+ enddo
+c*******************************************************************************
+
+c write(*,*) 'inside angvectors5'
+
+c do i=inb-2,inb
+ do i=1,0
+ rimx=bx(i)-bx(i-1)
+ rimy=by(i)-by(i-1)
+ rimz=bz(i)-bz(i-1)
+ rimmx=bx(i-1)-bx(i-2)
+ rimmy=by(i-1)-by(i-2)
+ rimmz=bz(i-1)-bz(i-2)
+ rim3x=bx(i-2)-bx(i-3)
+ rim3y=by(i-2)-by(i-3)
+ rim3z=bz(i-2)-bz(i-3)
+ gmmx=rimmy*rimz-rimmz*rimy
+ gmmy=rimmz*rimx-rimmx*rimz
+ gmmz=rimmx*rimy-rimmy*rimx
+ g3x=rim3y*rimmz-rim3z*rimmy
+ g3y=rim3z*rimmx-rim3x*rimmz
+ g3z=rim3x*rimmy-rim3y*rimmx
+
+ dg30=sqrt(g3x**2+g3y**2+g3z**2)
+ g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz
+ dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2)
+ dgmm3=dgmm**3
+ drim=dis(i-1,i)
+ drimm=dis(i-2,i-1)
+ drim3=drim**3
+ g3rim_=g3x*rimx+g3y*rimy+g3z*rimz
+cc**********************************************************************
+ gmmcrimm_x=gmmy*rimmz-gmmz*rimmy
+ gmmcrimm_y=gmmz*rimmx-gmmx*rimmz
+ gmmcrimm_z=gmmx*rimmy-gmmy*rimmx
+ d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2)
+ d_gmmcrimm3=d_gmmcrimm**3
+ gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y
+ & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y
+
+ if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0
+ & .and.drim3.gt.0.0D0
+ & .and.d_gmmcrimm3.gt.0.0D0) then
+ d40=1.0D0/(dg30*dgmm)
+ d41=g3gmm/(dg30*dgmm3)
+ d42=1.0D0/(dg30*drim)
+ d43=g3rim_/(dg30*drim3)
+ sd40=1.0D0/(dg30*d_gmmcrimm)
+ sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30)
+ else
+ d40=0.0D0
+ d41=0.0D0
+ d42=0.0D0
+ d43=0.0D0
+ sd40=0.0D0
+ sd41=0.0D0
+ endif
+ atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40
+ & -(gmmy*rimmz-gmmz*rimmy)*d41
+ atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40
+ & -(gmmz*rimmx-gmmx*rimmz)*d41
+ atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40
+ & -(gmmx*rimmy-gmmy*rimmx)*d41
+cc**********************************************************************
+ astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y
+ & -g3z*rimmz*rimmx+rimmy**2*g3x)
+ & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2)
+ & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx)
+
+ astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y
+ & -rimmx*rimmy*g3x+rimmz**2*g3y)
+ & -sd41*(-gmmcrimm_x*rimmx*rimmy
+ & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx)
+
+ astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z
+ & +g3z*rimmx**2-rimmz*rimmy*g3y)
+ & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz
+ & +gmmcrimm_z*(rimmy**2+rimmx**2))
+cc**********************************************************************
+ apm3x(i)=g3x*d42-rimx*d43
+ apm3y(i)=g3y*d42-rimy*d43
+ apm3z(i)=g3z*d42-rimz*d43
+
+ if(i.le.inb-1) then
+ ip=i+1
+ rix=bx(ip)-bx(i)
+ riy=by(ip)-by(i)
+ riz=bz(ip)-bz(i)
+ cix=bx(ip)-bx(i-1)
+ ciy=by(ip)-by(i-1)
+ ciz=bz(ip)-bz(i-1)
+ gmx=rimy*riz-rimz*riy
+ gmy=rimz*rix-rimx*riz
+ gmz=rimx*riy-rimy*rix
+ dgm=sqrt(gmx**2+gmy**2+gmz**2)
+ dgm3=dgm**3
+ dri=dis(i,i+1)
+ dri3=dri**3
+ gmmgm=gmmx*gmx+gmmy*gmy+gmmz+gmz
+ gmmr=gmmx*rix+gmmy*riy+gmmz*riz
+ gmcrim_x=gmy*rimz-gmz*rimy
+ gmcrim_y=gmz*rimx-gmx*rimz
+ gmcrim_z=gmx*rimy-gmy*rimx
+ d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2)
+ d_gmcrim3=d_gmcrim**3
+ gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy
+ & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy
+
+ if(dgm3.gt.0.0D0.and.
+ & dgmm3.gt.0.0D0.and.dri3.gt.0.0D0
+ & .and.d_gmcrim3.gt.0.0D0) then
+ d30=1.0D0/(dgm*dgmm)
+ d31=gmmgm/(dgm3*dgmm)
+ d32=gmmgm/(dgm*dgmm3)
+ d33=1.0D0/(dgmm*dri)
+ d34=gmmr/(dgmm3*dri)
+ d35=gmmr/(dgmm*dri3)
+ sd30=1.0D0/(d_gmcrim*dgmm)
+ sd31=gmcrim__gmm/(d_gmcrim3*dgmm)
+ sd32=gmcrim__gmm/(d_gmcrim*dgmm3)
+
+ else
+ d30=0.0D0
+ d31=0.0D0
+ d32=0.0D0
+ d33=0.0D0
+ d34=0.0D0
+ d35=0.0D0
+ sd30=0.0D0
+ sd31=0.0D0
+ sd32=0.0D0
+ endif
+cc**********************************************************************
+ atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30
+ & -(ciy*gmz-ciz*gmy)*d31
+ & -(gmmy*rimmz-gmmz*rimmy)*d32
+ atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30
+ & -(ciz*gmx-cix*gmz)*d31
+ & -(gmmz*rimmx-gmmx*rimmz)*d32
+ atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30
+ & -(cix*gmy-ciy*gmx)*d31
+ & -(gmmx*rimmy-gmmy*rimmx)*d32
+cc**********************************************************************
+ astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy
+ & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz
+ & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy
+ & -ciy*rimy*gmmx-rimz*gmx*rimmz)
+ & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy)
+ & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy))
+ & -sd32*(gmmy*rimmz-rimmy*gmmz)
+
+ astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz
+ & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy
+ & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx
+ & +gmz*rimy*rimmz-rimz*ciz*gmmy)
+ & -sd31*(gmcrim_x*(cix*rimy-gmz)
+ & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx))
+ & -sd32*(-gmmx*rimmz+rimmx*gmmz)
+
+ astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz
+ & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx
+ & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy
+ & +rimz*ciy*gmmy+rimz*gmx*rimmx)
+ & -sd31*(gmcrim_x*(cix*rimz+gmy)
+ & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx))
+ & -sd32*(gmmx*rimmy-rimmx*gmmy)
+cc**********************************************************************
+ apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33
+ & -(gmmy*rimmz-gmmz*rimmy)*d34
+ & +rix*d35
+ apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33
+ & -(gmmz*rimmx-gmmx*rimmz)*d34
+ & +riy*d35
+ apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33
+ & -(gmmx*rimmy-gmmy*rimmx)*d34
+ & +riz*d35
+ endif
+
+c write(*,*) 'inside angvectors6'
+
+ if(i.eq.inb-2) then
+ ipp=i+2
+ ripx=bx(ipp)-bx(ip)
+ ripy=by(ipp)-by(ip)
+ ripz=bz(ipp)-bz(ip)
+ cipx=bx(ipp)-bx(i)
+ cipy=by(ipp)-by(i)
+ cipz=bz(ipp)-bz(i)
+ gx=riy*ripz-riz*ripy
+ gy=riz*ripx-rix*ripz
+ gz=rix*ripy-riy*ripx
+ ggm=gmx*gx+gmy*gy+gmz*gz
+ gmrp=gmx*ripx+gmy*ripy+gmz*ripz
+ dg=sqrt(gx**2+gy**2+gz**2)
+ dg3=dg**3
+ drip=dis(i+1,i+2)
+ gcr_x=gy*riz-gz*riy
+ gcr_y=gz*rix-gx*riz
+ gcr_z=gx*riy-gy*rix
+ d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2)
+ d_gcr3=d_gcr**3
+ gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy
+ & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy
+ if(dgm3.gt.0.0D0.and.
+ & dg3.gt.0.0D0.and.drip.gt.0.0D0.and.d_gcr3.gt.0.0D0
+ & ) then
+ d20=1.0D0/(dg*dgm)
+ d21=ggm/(dgm3*dg)
+ d22=ggm/(dgm*dg3)
+ d23=1.0D0/(dgm*drip)
+ d24=gmrp/(dgm3*drip)
+ sd20=1.0D0/(d_gcr*dgm)
+ sd21=gcr__gm/(d_gcr3*dgm)
+ sd22=gcr__gm/(d_gcr*dgm3)
+ else
+ d20=0.0D0
+ d21=0.0D0
+ d22=0.0D0
+ d23=0.0D0
+ d24=0.0D0
+ sd20=0.0D0
+ sd21=0.0D0
+ sd22=0.0D0
+ endif
+ atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20
+ & -(ciy*gmz-ciz*gmy)*d21
+ & +(ripy*gz-ripz*gy)*d22
+ atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20
+ & -(ciz*gmx-cix*gmz)*d21
+ & +(ripz*gx-ripx*gz)*d22
+ atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20
+ & -(cix*gmy-ciy*gmx)*d21
+ & +(ripx*gy-ripy*gx)*d22
+cc**********************************************************************
+ astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy
+ & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix
+ & +gmz*gy+ripy*riy*gmx+riz*gx*ciz)
+ & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz)
+ & +gcr_z*(-ripz*rix+gy))
+ & -sd22*(-gmy*ciz+gmz*ciy)
+
+ astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix
+ & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz
+ & +riz*ripz*gmy)
+ & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz)
+ & -gcr_z*(ripz*riy+gx))
+ & -sd22*(gmx*ciz-gmz*cix)
+
+ astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz
+ & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy
+ & -riz*gx*cix)
+ & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx)
+ & +gcr_z*(ripy*riy+ripx*rix))
+ & -sd22*(-gmx*ciy+gmy*cix)
+cc**********************************************************************
+c
+ apmx(i)=(ciy*ripz-ripy*ciz)*d23
+ & -(ciy*gmz-ciz*gmy)*d24
+ apmy(i)=(ciz*ripx-ripz*cix)*d23
+ & -(ciz*gmx-cix*gmz)*d24
+ apmz(i)=(cix*ripy-ripx*ciy)*d23
+ & -(cix*gmy-ciy*gmx)*d24
+
+ endif
+ enddo
+
+ return
+ end
+c END of angvectors
+c-------------------------------------------------------------------------------
+C---------------------------------------------------------------------------------
+ subroutine sheetforce(nca,wshet)
+ implicit none
+C JYLEE
+c this should be matched with dfa.fcm
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ integer nca
+ integer i,k
+ integer inb,nmax,iselect
+
+c real*8 dfaexp(15001)
+
+ real*8 vbeta,vbetp,vbetm
+ real*8 shefx(maxca,12)
+ real*8 shefy(maxca,12),shefz(maxca,12)
+ real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca)
+ real*8 vbet(maxca,maxca)
+ real*8 wshet(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+
+ common /sheca/ bx,by,bz
+ common /phys1/ inb,nmax,iselect
+ common /shef/ shefx,shefy,shefz
+ common /shee/ vbeta,vbet,vbetp,vbetm
+ common /shetf/ shetfx,shetfy,shetfz
+
+ inb=nca
+ do i=1,inb
+ shetfx(i)=0.0D0
+ shetfy(i)=0.0D0
+ shetfz(i)=0.0D0
+ enddo
+
+ do k=1,12
+ do i=1,inb
+ shefx(i,k)=0.0D0
+ shefy(i,k)=0.0D0
+ shefz(i,k)=0.0D0
+ enddo
+ enddo
+
+ call sheetene(nca,wshet)
+ call sheetforce1
+
+ 887 format(a,1x,i6,3x,f12.8)
+ 888 format(a,1x,i4,1x,i4,3x,f12.8)
+ 889 format(a,1x,i4,3x,f12.8)
+ !write(2,*) 'coord : '
+ do i=1,inb
+ !write(2,887) 'bx:',i,bx(i)
+ !write(2,887) 'by:',i,by(i)
+ !write(2,887) 'bz:',i,bz(i)
+ enddo
+ !write(2,*) 'After sheetforce1'
+ do i=1,inb
+ do k=1,12
+ !write(2,888) 'shefx :',i,k,shefx(i,k)
+ !write(2,888) 'shefy :',i,k,shefy(i,k)
+ !write(2,888) 'shefz :',i,k,shefz(i,k)
+ enddo
+ enddo
+
+ call sheetforce5
+
+ !write(2,*) 'After sheetforce5'
+ do i=1,inb
+ do k=1,12
+ !write(2,888) 'shefx :',i,k,shefx(i,k)
+ !write(2,888) 'shefy :',i,k,shefy(i,k)
+ !write(2,888) 'shefz :',i,k,shefz(i,k)
+ enddo
+ enddo
+
+ call sheetforce6
+
+ !write(2,*) 'After sheetforce6'
+ do i=1,inb
+ do k=1,12
+ !write(2,888) 'shefx :',i,k,shefx(i,k)
+ !write(2,888) 'shefy :',i,k,shefy(i,k)
+ !write(2,888) 'shefz :',i,k,shefz(i,k)
+ enddo
+ enddo
+
+ call sheetforce11
+
+ !write(2,*) 'After sheetforce11'
+ do i=1,inb
+ do k=1,12
+ !write(2,888) 'shefx :',i,k,shefx(i,k)
+ !write(2,888) 'shefy :',i,k,shefy(i,k)
+ !write(2,888) 'shefz :',i,k,shefz(i,k)
+ enddo
+ enddo
+
+ call sheetforce12
+
+ !write(2,*) 'After sheetforce12'
+ do i=1,inb
+ do k=1,12
+ !write(2,888) 'shefx :',i,k,shefx(i,k)
+ !write(2,888) 'shefy :',i,k,shefy(i,k)
+ !write(2,888) 'shefz :',i,k,shefz(i,k)
+ enddo
+ enddo
+
+ do i=1,inb
+ do k=1,12
+ shetfx(i)=shetfx(i)+shefx(i,k)
+ shetfy(i)=shetfy(i)+shefy(i,k)
+ shetfz(i)=shetfz(i)+shefz(i,k)
+ enddo
+ enddo
+ !write(2,*) 'Beta Finished'
+ do i=1,inb
+ !write(2,889) 'shetfx : ',i,shetfx(i)
+ !write(2,889) 'shetfy : ',i,shetfy(i)
+ !write(2,889) 'shetfz : ',i,shetfz(i)
+ enddo
+
+ return
+ end
+C end sheetforce
+c-------------------------------------------------------------------------------
+ subroutine sheetene(nca,wshet)
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc******************************************************************************
+
+c real*8 dfaexp(15001)
+ real*8 dtmp1, dtmp2, dtmp3
+
+ real*8 vbet(maxca,maxca)
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 pin1(maxca,maxca),pin2(maxca,maxca)
+ real*8 pin3(maxca,maxca),pin4(maxca,maxca)
+ real*8 pina1(maxca,maxca),pina2(maxca,maxca)
+ real*8 pina3(maxca,maxca),pina4(maxca,maxca)
+ real*8 cph(maxca),cth(maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 ulcos(maxca)
+cc**********************************************************************
+ real*8 astx(maxca),asty(maxca),astz(maxca)
+ real*8 astmx(maxca),astmy(maxca),astmz(maxca)
+ real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
+ real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
+ real*8 sth(maxca)
+ real*8 wshet(maxca,maxca)
+ real*8 dp45, dm45, w_beta
+ real*8 c00, s00, ulnex, dnex, dca,dlhb,ulhb,dshe,dldhb,uldhb
+ integer nca
+ integer i,ip,ipp,j,jp,jpp,inb,nmax,iselect
+ real*8 uum, uup
+ real*8 vbeta,vbetp,vbetm,y,y1,y2,yshe1,yshe2,yy1,yy2
+
+ common /sheca/ bx,by,bz
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /coscos/ cph,cth
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ & c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
+ common /shee/ vbeta,vbet,vbetp,vbetm
+ common /ulang/ ulcos
+cc**********************************************************************
+ common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
+ & astmmz,astm3x,astm3y,astm3z
+ common /sinsin/ sth
+
+ real*8 r_pair_mat(maxca,maxca)
+ci integer istrand(maxca,maxca)
+ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
+ci common /shetest/ istrand,istrand_p,istrand_m
+ common /beta_p/ r_pair_mat
+C-------------------------------------------------------------------------------
+ r_pair_mat = 0.0d0
+ do i=1,inb
+ do j=1,inb
+ r_pair_mat(i,j)=wshet(i,j)
+c write(*,*) 'r_pair_mat :',i,j,r_pair_mat(i,j)
+ enddo
+ enddo
+c stop
+c
+ vbeta=0.0D0
+ vbetp=0.0D0
+ vbetm=0.0D0
+
+ do i=1,inb-7
+ do j=i+4,inb-3
+ ip=i+1
+ ipp=i+2
+ jp=j+1
+ jpp=j+2
+cc**********************************************************************
+ y1=(cth(i)*c00+sth(i)*s00-1.0D0)**2
+ & +(cth(j)*c00+sth(j)*s00-1.0D0)**2
+ y1=-0.5d0*y1/dca
+ y2=(ulcos(i)-ulnex)**2+(ulcos(ip)-ulnex)**2
+ & +(ulcos(j)-ulnex)**2+(ulcos(jp)-ulnex)**2
+ y2=-0.5d0*y2/dnex
+
+cdebug y2=0
+
+ y=y1+y2
+
+ci if(y.ge.-4) then
+ci istrand(i,j)=1
+ci else
+ci istrand(i,j)=0
+ci endif
+
+ci if(istrand(i,j).eq.1) then
+
+ yy1=-0.5d0*(dis(ip,jp)-ulhb)**2/dlhb
+ yy2=-0.5d0*(dis(ipp,jpp)-ulhb)**2/dlhb
+
+
+ pin1(i,j)=(rx(ip,jp)*rx(ip,ipp)+ry(ip,jp)*ry(ip,ipp)
+ $ +rz(ip,jp)*rz(ip,ipp))/(dis(ip,jp)*dis(ip,ipp))
+ pin2(i,j)=(rx(ip,jp)*rx(jp,jpp)+ry(ip,jp)*ry(jp,jpp)
+ $ +rz(ip,jp)*rz(jp,jpp))/(dis(ip,jp)*dis(jp,jpp))
+ pin3(i,j)=(rx(ipp,jpp)*rx(ip,ipp)+ry(ipp,jpp)*ry(ip,ipp)
+ $ +rz(ipp,jpp)*rz(ip,ipp))/(dis(ipp,jpp)*dis(ip,ipp))
+ pin4(i,j)=(rx(ipp,jpp)*rx(jp,jpp)+ry(ipp,jpp)*ry(jp,jpp)
+ $ +rz(ipp,jpp)*rz(jp,jpp))/(dis(ipp,jpp)*dis(jp,jpp))
+
+ yshe1=pin1(i,j)**2+pin2(i,j)**2
+ yshe1=-0.5d0*yshe1/dshe
+ yshe2=pin3(i,j)**2+pin4(i,j)**2
+ yshe2=-0.5d0*yshe2/dshe
+
+ci if((yshe1+yshe2).ge.-4) then
+ci istrand_p(i,j)=1
+ci else
+ci istrand_p(i,j)=0
+ci endif
+
+
+C write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i)
+C write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i)
+C write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i)
+C write(*,*) 'dis(i,j):',i,j,dis(i,j)
+C write(*,*) 'rx(ip,jp):',ip,jp,bx(ip),bx(jp),rx(ip,jp)
+C write(*,*) 'rx(ip,ipp):',ip,ipp,bx(ip),bx(ipp),rx(ip,ipp)
+C write(*,*) 'pin1:',pin1(i,j)
+C write(*,*) 'pin2:',pin2(i,j)
+C write(*,*) 'pin3:',pin3(i,j)
+C write(*,*) 'pin4:',pin4(i,j)
+
+C write(*,*) 'y:',y
+C write(*,*) 'yy1:',yy1
+C write(*,*) 'yy2:',yy2
+C write(*,*) 'yshe1:',yshe1
+C write(*,*) 'yshe2:',yshe2
+c
+
+ci if (istrand_p(i,j).eq.1) then
+
+cd yy1=0
+cd yy2=0
+cd yshe1=0
+cd yshe2=0
+ dtmp1 = y+yy1+yshe1
+ dtmp2 = y+yy2+yshe2
+ dtmp3 = y+yy1+yy2+yshe1+yshe2
+
+C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
+C write(*,*)'2', y,yy1,yy2
+C write(*,*)'3', yshe1,yshe2
+
+cc if (dtmp3.le.-35.0d0) then
+c vbetap(i,j)=-dp45*exp(dtmp3)
+cc vbetap(i,j)=0.0d0
+cc else
+c vbetap(i,j)=-dp45*dfaexp(idint(-dtmp3*1000)+1)
+ vbetap(i,j)=-dp45*exp(dtmp3)
+cc end if
+
+cc if (dtmp1.le.-35.0d0) then
+c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
+cc vbetap1(i,j)=0.0d0
+cc else
+c vbetap1(i,j)=-r_pair_mat(i+1,j+1)
+c $ *dfaexp(idint(-dtmp1*1000)+1)
+ vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1)
+cc end if
+
+cc if (dtmp2.le.-35.0d0) then
+C vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
+cc vbetap2(i,j)=0.0d0
+cc else
+c vbetap2(i,j)=-r_pair_mat(i+2,j+2)
+c $ *dfaexp(idint(-dtmp2*1000)+1)
+ vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2)
+cc end if
+
+c vbetap(i,j)=-dp45*exp(y+yy1+yy2+yshe1+yshe2)
+c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(y+yy1+yshe1)
+c vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(y+yy2+yshe2)
+
+! write(*,*) 'r_pair_mat>',i+1,j+1,r_pair_mat(i+1,j+1)
+! write(*,*) 'r_pair_mat>',i+2,j+2,r_pair_mat(i+2,j+2)
+
+ci elseif (istrand_p(i,j).eq.0)then
+ci vbetap(i,j)=0
+ci vbetap1(i,j)=0
+ci vbetap2(i,j)=0
+ci endif
+
+ yy1=-0.5d0*(dis(ip,jpp)-ulhb)**2/dlhb
+ yy2=-0.5d0*(dis(ipp,jp)-ulhb)**2/dlhb
+
+ pina1(i,j)=(rx(ip,jpp)*rx(ip,ipp)+ry(ip,jpp)*ry(ip,ipp)
+ $ +rz(ip,jpp)*rz(ip,ipp))/(dis(ip,jpp)*dis(ip,ipp))
+ pina2(i,j)=(rx(ip,jpp)*rx(jp,jpp)+ry(ip,jpp)*ry(jp,jpp)
+ $ +rz(ip,jpp)*rz(jp,jpp))/(dis(ip,jpp)*dis(jp,jpp))
+ pina3(i,j)=(rx(jp,ipp)*rx(ip,ipp)+ry(jp,ipp)*ry(ip,ipp)
+ $ +rz(jp,ipp)*rz(ip,ipp))/(dis(jp,ipp)*dis(ip,ipp))
+ pina4(i,j)=(rx(jp,ipp)*rx(jp,jpp)+ry(jp,ipp)*ry(jp,jpp)
+ $ +rz(jp,ipp)*rz(jp,jpp))/(dis(jp,ipp)*dis(jp,jpp))
+
+ yshe1=pina1(i,j)**2+pina2(i,j)**2
+ yshe1=-0.5d0*yshe1/dshe
+ yshe2=pina3(i,j)**2+pina4(i,j)**2
+ yshe2=-0.5d0*yshe2/dshe
+
+ci if((yshe1+yshe2).ge.-4) then
+ci istrand_m(i,j)=1
+ci else
+ci istrand_m(i,j)=0
+ci endif
+
+
+C write(*,*) 'pina1:',pina1(i,j)
+C write(*,*) 'pina2:',pina2(i,j)
+C write(*,*) 'pina3:',pina3(i,j)
+C write(*,*) 'pina4:',pina4(i,j)
+C write(*,*) 'yshe1:',yshe1
+C write(*,*) 'yshe2:',yshe2
+C write(*,*) 'dshe:',dshe
+
+ci if (istrand_m(i,j).eq.1) then
+
+cd yy1=0
+cd yy2=0
+cd yshe1=0
+cd yshe2=0
+
+ dtmp3=y+yy1+yy2+yshe1+yshe2
+ dtmp1=y+yy1+yshe1
+ dtmp2=y+yy2+yshe2
+
+cc if(dtmp3 .le. -35.0d0) then
+c vbetam(i,j)=-dm45*exp(dtmp3)
+cc vbetam(i,j)=0.0d0
+cc else
+c vbetam(i,j)=-dm45*dfaexp(idint(-dtmp3*1000)+1)
+ vbetam(i,j)=-dm45*exp(dtmp3)
+cc end if
+
+cc if(dtmp1 .le. -35.0d0) then
+c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
+cc vbetam1(i,j)=0.0d0
+cc else
+c vbetam1(i,j)=-r_pair_mat(i+1,j+2)
+c $ *dfaexp(idint(-dtmp1*1000)+1)
+ vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1)
+cc end if
+
+cc if(dtmp2.le.-35.0d0) then
+c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
+cc vbetam2(i,j)=0.0d0
+cc else
+c vbetam2(i,j)=-r_pair_mat(i+2,j+1)
+c $ *dfaexp(idint(-dtmp2*1000)+1)
+ vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2)
+cc end if
+
+ci elseif (istrand_m(i,j).eq.0)then
+ci vbetam(i,j)=0
+ci vbetam1(i,j)=0
+ci vbetam2(i,j)=0
+ci endif
+
+
+c vbetam(i,j)=-dm45*exp(y+yy1+yy2+yshe1+yshe2)
+c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(y+yy1+yshe1)
+c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
+
+! write(*,*) 'r_pair_mat>',i+1,j+2,r_pair_mat(i+1,j+2)
+! write(*,*) 'r_pair_mat>',i+2,j+1,r_pair_mat(i+2,j+1)
+
+ uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
+ uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
+
+c write(*,*) 'uup,uum:', uup, uum
+
+c uup=vbetap1(i,j)+vbetap2(i,j)
+c uum=vbetam1(i,j)+vbetam2(i,j)
+
+ vbet(i,j)=uup+uum
+ vbetp=vbetp+uup
+ vbetm=vbetm+uum
+ vbeta=vbeta+vbet(i,j)
+
+ci elseif(istrand(i,j).eq.0)then
+ci vbet(i,j)=0
+ci endif
+
+c write(*,*) 'uup,uum:',uup,uum
+c write(*,*) 'vbetap(i,j):',vbetap(i,j)
+c write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
+c write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
+c write(*,*) 'vbetam(i,j):',vbetam(i,j)
+c write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
+c write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
+c write(*,*) 'uup:',uup
+c write(*,*) 'uum:',uum
+c write(*,*) 'vbetp:',vbetp
+c write(*,*) 'vbetm:',vbetm
+c write(*,*) 'vbet(i,j):',vbet(i,j)
+c stop
+
+ enddo
+ enddo
+
+! do i=1,inb-7
+! do j=i+4,inb-3
+! write(*,*) 'I,J:', i,j
+! write(*,*) 'vbetap(i,j):',vbetap(i,j)
+! write(*,*) 'vbetap1(i,j):',vbetap1(i,j)
+! write(*,*) 'vbetap2(i,j):',vbetap2(i,j)
+! write(*,*) 'vbetam(i,j):',vbetam(i,j)
+! write(*,*) 'vbetam1(i,j):',vbetam1(i,j)
+! write(*,*) 'vbetam2(i,j):',vbetam2(i,j)
+! write(*,*) 'vbet(i,j):',vbet(i,j)
+! enddo
+! enddo
+
+ return
+ end
+c-------------------------------------------------------------------------------
+ subroutine sheetforce1
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ real*8 vbet(maxca,maxca)
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 cph(maxca),cth(maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 shefx(maxca,12)
+ real*8 shefy(maxca,12),shefz(maxca,12)
+ real*8 atx(maxca),aty(maxca),atz(maxca)
+ real*8 atmx(maxca),atmy(maxca),atmz(maxca)
+ real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca)
+ real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca)
+ real*8 apx(maxca),apy(maxca),apz(maxca)
+ real*8 apmx(maxca),apmy(maxca),apmz(maxca)
+ real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca)
+ real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca)
+ real*8 ulcos(maxca)
+ real*8 astx(maxca),asty(maxca),astz(maxca)
+ real*8 astmx(maxca),astmy(maxca),astmz(maxca)
+ real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca)
+ real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca)
+ real*8 sth(maxca)
+ real*8 w_beta,dp45, dm45
+ real*8 vbeta, vbetp, vbetm
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ integer inb,nmax,iselect
+
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /coscos/ cph,cth
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy,
+ $ atmmz,atm3x,atm3y,atm3z
+ common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy,
+ $ apmmz,apm3x,apm3y,apm3z
+ common /shef/ shefx,shefy,shefz
+ common /shee/ vbeta,vbet,vbetp,vbetm
+ common /ulang/ ulcos
+c c**********************************************************************
+ common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy,
+ $ astmmz,astm3x,astm3y,astm3z
+ common /sinsin/ sth
+C--------------------------------------------------------------------------------
+c local variables
+ integer i,j,im3,imm,im,ip,ipp,jm,jmm,jm3,jp,jpp
+ real*8 c1,v1,cc1,dmm,dmm__,fx,fy,fz,c2,v2,dmm1
+ real*8 c3,v3,cc2,cc3,dmm3,dmm3__,c4,v4,c7,v7,cc7,c8,v8,cc8
+ real*8 c9,v9,cc9,dmm9,dmm9__,c10,v10,dmm2,dmm1__,dmm2_1,dmm2_2
+ real*8 dmm7,dmm8,dmm7__,dmm8_1,dmm8_2
+C--------------------------------------------------------------------------------
+ do i=4,inb-4
+ im3=i-3
+ imm=i-2
+ im=i-1
+ c1=(cth(im3)*c00+sth(im3)*s00-1)/dca
+ v1=0.0D0
+ do j=i+1,inb-3
+ v1=v1+vbet(im3,j)
+ enddo
+ cc1=(ulcos(imm)-ulnex)/dnex
+ dmm=cc1/(dis(imm,im)*dis(im,i))
+ dmm__=cc1*ulcos(imm)/dis(im,i)**2
+ fx=rx(imm,im)*dmm-rx(im,i)*dmm__
+ fy=ry(imm,im)*dmm-ry(im,i)*dmm__
+ fz=rz(imm,im)*dmm-rz(im,i)*dmm__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atm3x(i)*c00+astm3x(i)*s00)*c1
+ fy=fy+(atm3y(i)*c00+astm3y(i)*s00)*c1
+ fz=fz+(atm3z(i)*c00+astm3z(i)*s00)*c1
+ shefx(i,1)=fx*v1
+ shefy(i,1)=fy*v1
+ shefz(i,1)=fz*v1
+ enddo
+
+ do i=3,inb-5
+ imm=i-2
+ im=i-1
+ ip=i+1
+ c2=(cth(imm)*c00+sth(imm)*s00-1)/dca
+ v2=0.0D0
+ do j=i+2,inb-3
+ v2=v2+vbet(imm,j)
+ enddo
+ cc1=(ulcos(imm)-ulnex)/dnex
+ cc2=(ulcos(im)-ulnex)/dnex
+ dmm1=cc1/(dis(imm,im)*dis(im,i))
+ dmm2=cc2/(dis(im,i)*dis(i,ip))
+ dmm1__=cc1*ulcos(imm)/dis(im,i)**2
+ dmm2_1=cc2*ulcos(im)/dis(im,i)**2
+ dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
+cc**********************************************************************
+ fx=rx(imm,im)*dmm1-rx(im,i)*dmm1__+rx(i,ip)*dmm2-rx(im,i)*dmm2
+ $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2
+ fy=ry(imm,im)*dmm1-ry(im,i)*dmm1__+ry(i,ip)*dmm2-ry(im,i)*dmm2
+ $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2
+ fz=rz(imm,im)*dmm1-rz(im,i)*dmm1__+rz(i,ip)*dmm2-rz(im,i)*dmm2
+ $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atmmx(i)*c00+astmmx(i)*s00)*c2
+ fy=fy+(atmmy(i)*c00+astmmy(i)*s00)*c2
+ fz=fz+(atmmz(i)*c00+astmmz(i)*s00)*c2
+ shefx(i,2)=fx*v2
+ shefy(i,2)=fy*v2
+ shefz(i,2)=fz*v2
+ enddo
+ do i=2,inb-6
+ im=i-1
+ ip=i+1
+ ipp=i+2
+ c3=(cth(im)*c00+sth(im)*s00-1)/dca
+ v3=0.0D0
+ do j=i+3,inb-3
+ v3=v3+vbet(im,j)
+ enddo
+ cc2=(ulcos(im)-ulnex)/dnex
+ cc3=(ulcos(i)-ulnex)/dnex
+ dmm2=cc2/(dis(im,i)*dis(i,ip))
+ dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
+ dmm2_1=cc2*ulcos(im)/dis(im,i)**2
+ dmm2_2=cc2*ulcos(im)/dis(i,ip)**2
+ dmm3__=cc3*ulcos(i)/dis(i,ip)**2
+ fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm2-rx(im,i)*dmm2
+ $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2+rx(i,ip)*dmm3__
+ fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm2-ry(im,i)*dmm2
+ $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2+ry(i,ip)*dmm3__
+ fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm2-rz(im,i)*dmm2
+ $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2+rz(i,ip)*dmm3__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atmx(i)*c00+astmx(i)*s00)*c3
+ fy=fy+(atmy(i)*c00+astmy(i)*s00)*c3
+ fz=fz+(atmz(i)*c00+astmz(i)*s00)*c3
+ shefx(i,3)=fx*v3
+ shefy(i,3)=fy*v3
+ shefz(i,3)=fz*v3
+ enddo
+ do i=1,inb-7
+ ip=i+1
+ ipp=i+2
+ c4=(cth(i)*c00+sth(i)*s00-1)/dca
+ v4=0.0D0
+ do j=i+4,inb-3
+ v4=v4+vbet(i,j)
+ enddo
+ cc3=(ulcos(i)-ulnex)/dnex
+ dmm3=cc3/(dis(i,ip)*dis(ip,ipp))
+ dmm3__=cc3*ulcos(i)/dis(i,ip)**2
+ fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm3__
+ fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm3__
+ fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm3__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atx(i)*c00+astx(i)*s00)*c4
+ fy=fy+(aty(i)*c00+asty(i)*s00)*c4
+ fz=fz+(atz(i)*c00+astz(i)*s00)*c4
+ shefx(i,4)=fx*v4
+ shefy(i,4)=fy*v4
+ shefz(i,4)=fz*v4
+ enddo
+ do j=8,inb
+ jm3=j-3
+ jmm=j-2
+ jm=j-1
+ c7=(cth(jm3)*c00+sth(jm3)*s00-1)/dca
+ v7=0.0D0
+ do i=1,j-7
+ v7=v7+vbet(i,jm3)
+ enddo
+ cc7=(ulcos(jmm)-ulnex)/dnex
+ dmm=cc7/(dis(jmm,jm)*dis(jm,j))
+ dmm__=cc7*ulcos(jmm)/dis(jm,j)**2
+ fx=rx(jmm,jm)*dmm-rx(jm,j)*dmm__
+ fy=ry(jmm,jm)*dmm-ry(jm,j)*dmm__
+ fz=rz(jmm,jm)*dmm-rz(jm,j)*dmm__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atm3x(j)*c00+astm3x(j)*s00)*c7
+ fy=fy+(atm3y(j)*c00+astm3y(j)*s00)*c7
+ fz=fz+(atm3z(j)*c00+astm3z(j)*s00)*c7
+ shefx(j,7)=fx*v7
+ shefy(j,7)=fy*v7
+ shefz(j,7)=fz*v7
+ enddo
+ do j=7,inb-1
+ jm=j-1
+ jmm=j-2
+ jp=j+1
+ c8=(cth(jmm)*c00+sth(jmm)*s00-1)/dca
+ v8=0.0D0
+ do i=1,j-6
+ v8=v8+vbet(i,jmm)
+ enddo
+ cc7=(ulcos(jmm)-ulnex)/dnex
+ cc8=(ulcos(jm)-ulnex)/dnex
+ dmm7=cc7/(dis(jmm,jm)*dis(jm,j))
+ dmm8=cc8/(dis(jm,j)*dis(j,jp))
+ dmm7__=cc7*ulcos(jmm)/dis(jm,j)**2
+ dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
+ dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
+ fx=rx(jmm,jm)*dmm7+rx(j,jp)*dmm8-rx(jm,j)*dmm8
+ $ -rx(jm,j)*dmm7__-rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2
+ fy=ry(jmm,jm)*dmm7+ry(j,jp)*dmm8-ry(jm,j)*dmm8
+ $ -ry(jm,j)*dmm7__-ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2
+ fz=rz(jmm,jm)*dmm7+rz(j,jp)*dmm8-rz(jm,j)*dmm8
+ $ -rz(jm,j)*dmm7__-rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atmmx(j)*c00+astmmx(j)*s00)*c8
+ fy=fy+(atmmy(j)*c00+astmmy(j)*s00)*c8
+ fz=fz+(atmmz(j)*c00+astmmz(j)*s00)*c8
+ shefx(j,8)=fx*v8
+ shefy(j,8)=fy*v8
+ shefz(j,8)=fz*v8
+ enddo
+
+ do j=6,inb-2
+ jm=j-1
+ jp=j+1
+ jpp=j+2
+ c9=(cth(jm)*c00+sth(jm)*s00-1)/dca
+ v9=0.0D0
+ do i=1,j-5
+ v9=v9+vbet(i,jm)
+ enddo
+ cc8=(ulcos(jm)-ulnex)/dnex
+ cc9=(ulcos(j)-ulnex)/dnex
+ dmm8=cc8/(dis(jm,j)*dis(j,jp))
+ dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
+ dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2
+ dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2
+ dmm9__=cc9*ulcos(j)/dis(j,jp)**2
+ fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm8-rx(jm,j)*dmm8
+ $ -rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2+rx(j,jp)*dmm9__
+ fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm8-ry(jm,j)*dmm8
+ $ -ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2+ry(j,jp)*dmm9__
+ fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm8-rz(jm,j)*dmm8
+ $ -rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2+rz(j,jp)*dmm9__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atmx(j)*c00+astmx(j)*s00)*c9
+ fy=fy+(atmy(j)*c00+astmy(j)*s00)*c9
+ fz=fz+(atmz(j)*c00+astmz(j)*s00)*c9
+ shefx(j,9)=fx*v9
+ shefy(j,9)=fy*v9
+ shefz(j,9)=fz*v9
+ enddo
+
+ do j=5,inb-3
+ jp=j+1
+ jpp=j+2
+ c10=(cth(j)*c00+sth(j)*s00-1)/dca
+ v10=0.0D0
+ do i=1,j-4
+ v10=v10+vbet(i,j)
+ enddo
+ cc9=(ulcos(j)-ulnex)/dnex
+ dmm9=cc9/(dis(j,jp)*dis(jp,jpp))
+ dmm9__=cc9*ulcos(j)/dis(j,jp)**2
+ fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm9__
+ fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm9__
+ fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm9__
+cd fx=0
+cd fy=0
+cd fz=0
+ fx=fx+(atx(j)*c00+astx(j)*s00)*c10
+ fy=fy+(aty(j)*c00+asty(j)*s00)*c10
+ fz=fz+(atz(j)*c00+astz(j)*s00)*c10
+ shefx(j,10)=fx*v10
+ shefy(j,10)=fy*v10
+ shefz(j,10)=fz*v10
+ enddo
+
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine sheetforce5
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 pin1(maxca,maxca),pin2(maxca,maxca)
+ real*8 pin3(maxca,maxca),pin4(maxca,maxca)
+ real*8 pina1(maxca,maxca),pina2(maxca,maxca)
+ real*8 pina3(maxca,maxca),pina4(maxca,maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 shefx(maxca,12),shefy(maxca,12)
+ real*8 shefz(maxca,12)
+ real*8 dp45,dm45,w_beta
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ integer inb,nmax,iselect
+cc**********************************************************************
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
+ common /shef/ shefx,shefy,shefz
+ci integer istrand(maxca,maxca)
+ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
+ci common /shetest/ istrand,istrand_p,istrand_m
+c********************************************************************************
+c local variables
+ integer i,imm,im,jp,jpp,j
+ real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
+ real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
+ real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z
+ real*8 y66x,y66y,y66z,yy6,yyy4,yyy5a,yyy5b
+ real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
+ real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b
+c********************************************************************************
+ do i=3,inb-5
+ imm=i-2
+ im=i-1
+ do j=i+2,inb-3
+ jp=j+1
+ jpp=j+2
+
+ci if(istrand(imm,j).eq.1
+ci & .and.(istrand_p(imm,j)+istrand_m(imm,j)).ge.1) then
+
+
+ yy1=-(dis(i,jpp)-ulhb)/dlhb
+ y1x=rx(jpp,i)/dis(i,jpp)
+ y1y=ry(jpp,i)/dis(i,jpp)
+ y1z=rz(jpp,i)/dis(i,jpp)
+ y11x=yy1*y1x
+ y11y=yy1*y1y
+ y11z=yy1*y1z
+
+ yy33=1.0D0/(dis(im,jp)*dis(im,i))
+ yyy3=pin1(imm,j)/(dis(im,i)**2)
+ yy3=-pin1(imm,j)/dshe
+ y3x=(yy33*rx(im,jp)-yyy3*rx(im,i))*yy3
+ y3y=(yy33*ry(im,jp)-yyy3*ry(im,i))*yy3
+ y3z=(yy33*rz(im,jp)-yyy3*rz(im,i))*yy3
+
+ yy44=1.0D0/(dis(i,jpp)*dis(im,i))
+ yyy4a=pin3(imm,j)/(dis(i,jpp)**2)
+ yyy4b=pin3(imm,j)/(dis(im,i)**2)
+ yy4=-pin3(imm,j)/dshe
+ y4x=(yy44*(rx(i,jpp)-rx(im,i))+yyy4a*rx(i,jpp)
+ $ -yyy4b*rx(im,i))*yy4
+ y4y=(yy44*(ry(i,jpp)-ry(im,i))+yyy4a*ry(i,jpp)
+ $ -yyy4b*ry(im,i))*yy4
+ y4z=(yy44*(rz(i,jpp)-rz(im,i))+yyy4a*rz(i,jpp)
+ $ -yyy4b*rz(im,i))*yy4
+
+
+ yy55=1.0D0/(dis(i,jpp)*dis(jp,jpp))
+ yyy5=pin4(imm,j)/(dis(i,jpp)**2)
+ yy5=-pin4(imm,j)/dshe
+ y5x=(-yy55*rx(jp,jpp)+yyy5*rx(i,jpp))*yy5
+ y5y=(-yy55*ry(jp,jpp)+yyy5*ry(i,jpp))*yy5
+ y5z=(-yy55*rz(jp,jpp)+yyy5*rz(i,jpp))*yy5
+
+ sx=y11x+y3x+y4x+y5x
+ sy=y11y+y3y+y4y+y5y
+ sz=y11z+y3z+y4z+y5z
+
+ sx1=y3x
+ sy1=y3y
+ sz1=y3z
+ sx2=y11x+y4x+y5x
+ sy2=y11y+y4y+y5y
+ sz2=y11z+y4z+y5z
+
+ shefx(i,5)=shefx(i,5)-sx*vbetap(imm,j)
+ $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
+ shefy(i,5)=shefy(i,5)-sy*vbetap(imm,j)
+ $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
+ shefz(i,5)=shefz(i,5)-sz*vbetap(imm,j)
+ $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
+
+! shefx(i,5)=shefx(i,5)
+! $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j)
+! shefy(i,5)=shefy(i,5)
+! $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j)
+! shefz(i,5)=shefz(i,5)
+! $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j)
+
+ yy6=-(dis(i,jp)-uldhb)/dldhb
+ y6x=rx(jp,i)/dis(i,jp)
+ y6y=ry(jp,i)/dis(i,jp)
+ y6z=rz(jp,i)/dis(i,jp)
+ y66x=yy6*y6x
+ y66y=yy6*y6y
+ y66z=yy6*y6z
+
+ yy88=1.0D0/(dis(im,jpp)*dis(im,i))
+ yyy8=pina1(imm,j)/(dis(im,i)**2)
+ yy8=-pina1(imm,j)/dshe
+ y8x=(yy88*rx(im,jpp)-yyy8*rx(im,i))*yy8
+ y8y=(yy88*ry(im,jpp)-yyy8*ry(im,i))*yy8
+ y8z=(yy88*rz(im,jpp)-yyy8*rz(im,i))*yy8
+
+ yy99=1.0D0/(dis(jp,i)*dis(im,i))
+ yyy9a=pina3(imm,j)/(dis(jp,i)**2)
+ yyy9b=pina3(imm,j)/(dis(im,i)**2)
+ yy9=-pina3(imm,j)/dshe
+ y9x=(yy99*(rx(jp,i)+rx(im,i))-yyy9a*rx(jp,i)
+ $ -yyy9b*rx(im,i))*yy9
+ y9y=(yy99*(ry(jp,i)+ry(im,i))-yyy9a*ry(jp,i)
+ $ -yyy9b*ry(im,i))*yy9
+ y9z=(yy99*(rz(jp,i)+rz(im,i))-yyy9a*rz(jp,i)
+ $ -yyy9b*rz(im,i))*yy9
+
+ yy1010=1.0D0/(dis(jp,i)*dis(jp,jpp))
+ yyy10=pina4(imm,j)/(dis(jp,i)**2)
+ yy10=-pina4(imm,j)/dshe
+ y10x=(yy1010*rx(jp,jpp)-yyy10*rx(jp,i))*yy10
+ y10y=(yy1010*ry(jp,jpp)-yyy10*ry(jp,i))*yy10
+ y10z=(yy1010*rz(jp,jpp)-yyy10*rz(jp,i))*yy10
+
+ sx=y66x+y8x+y9x+y10x
+ sy=y66y+y8y+y9y+y10y
+ sz=y66z+y8z+y9z+y10z
+
+ sx1=y8x
+ sy1=y8y
+ sz1=y8z
+ sx2=y66x+y9x+y10x
+ sy2=y66y+y9y+y10y
+ sz2=y66z+y9z+y10z
+
+ shefx(i,5)=shefx(i,5)-sx*vbetam(imm,j)
+ $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
+ shefy(i,5)=shefy(i,5)-sy*vbetam(imm,j)
+ $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
+ shefz(i,5)=shefz(i,5)-sz*vbetam(imm,j)
+ $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
+
+! shefx(i,5)=shefx(i,5)
+! $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j)
+! shefy(i,5)=shefy(i,5)
+! $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j)
+! shefz(i,5)=shefz(i,5)
+! $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j)
+
+ci endif
+
+ enddo
+ enddo
+
+ return
+ end
+c--------------------------------------------------------------------------c
+ subroutine sheetforce6
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 pin1(maxca,maxca),pin2(maxca,maxca)
+ real*8 pin3(maxca,maxca),pin4(maxca,maxca)
+ real*8 pina1(maxca,maxca),pina2(maxca,maxca)
+ real*8 pina3(maxca,maxca),pina4(maxca,maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 shefx(maxca,12),shefy(maxca,12)
+ real*8 shefz(maxca,12)
+ real*8 dp45,dm45,w_beta
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ integer inb,nmax,iselect
+cc**********************************************************************
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
+ common /shef/ shefx,shefy,shefz
+ci integer istrand(maxca,maxca)
+ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
+ci common /shetest/ istrand,istrand_p,istrand_m
+cc**********************************************************************
+C local variables
+ integer i,imm,im,jp,jpp,j,ip
+ real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
+ real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
+ real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
+ real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
+ real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b,yyy4
+ real*8 yyy3a,yyy3b,y66z,yy6,yyy5a,yyy5b
+C********************************************************************************
+ do i=2,inb-6
+ ip=i+1
+ im=i-1
+ do j=i+3,inb-3
+ jp=j+1
+ jpp=j+2
+
+ci if(istrand(im,j).eq.1
+ci & .and.(istrand_p(im,j)+istrand_m(im,j)).ge.1) then
+
+
+ yy1=-(dis(i,jp)-ulhb)/dlhb
+ y1x=rx(jp,i)/dis(i,jp)
+ y1y=ry(jp,i)/dis(i,jp)
+ y1z=rz(jp,i)/dis(i,jp)
+ y11x=yy1*y1x
+ y11y=yy1*y1y
+ y11z=yy1*y1z
+
+ yy33=1.0D0/(dis(i,jp)*dis(i,ip))
+ yyy3a=pin1(im,j)/(dis(i,jp)**2)
+ yyy3b=pin1(im,j)/(dis(i,ip)**2)
+ yy3=-pin1(im,j)/dshe
+ y3x=(-yy33*(rx(i,ip)+rx(i,jp))+yyy3a*rx(i,jp)
+ $ +yyy3b*rx(i,ip))*yy3
+ y3y=(-yy33*(ry(i,ip)+ry(i,jp))+yyy3a*ry(i,jp)
+ $ +yyy3b*ry(i,ip))*yy3
+ y3z=(-yy33*(rz(i,ip)+rz(i,jp))+yyy3a*rz(i,jp)
+ $ +yyy3b*rz(i,ip))*yy3
+
+ yy44=1.0D0/(dis(i,jp)*dis(jp,jpp))
+ yyy4=pin2(im,j)/(dis(i,jp)**2)
+ yy4=-pin2(im,j)/dshe
+ y4x=(-yy44*rx(jp,jpp)+yyy4*rx(i,jp))*yy4
+ y4y=(-yy44*ry(jp,jpp)+yyy4*ry(i,jp))*yy4
+ y4z=(-yy44*rz(jp,jpp)+yyy4*rz(i,jp))*yy4
+
+ yy55=1.0D0/(dis(ip,jpp)*dis(i,ip))
+ yyy5=pin3(im,j)/(dis(i,ip)**2)
+ yy5=-pin3(im,j)/dshe
+ y5x=(-yy55*rx(ip,jpp)+yyy5*rx(i,ip))*yy5
+ y5y=(-yy55*ry(ip,jpp)+yyy5*ry(i,ip))*yy5
+ y5z=(-yy55*rz(ip,jpp)+yyy5*rz(i,ip))*yy5
+
+ sx=y11x+y3x+y4x+y5x
+ sy=y11y+y3y+y4y+y5y
+ sz=y11z+y3z+y4z+y5z
+
+ sx1=y11x+y3x+y4x
+ sy1=y11y+y3y+y4y
+ sz1=y11z+y3z+y4z
+ sx2=y5x
+ sy2=y5y
+ sz2=y5z
+
+ shefx(i,6)=shefx(i,6)-sx*vbetap(im,j)
+ $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
+ shefy(i,6)=shefy(i,6)-sy*vbetap(im,j)
+ $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
+ shefz(i,6)=shefz(i,6)-sz*vbetap(im,j)
+ $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
+! shefx(i,6)=shefx(i,6)
+! $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j)
+! shefy(i,6)=shefy(i,6)
+! $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j)
+! shefz(i,6)=shefz(i,6)
+! $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j)
+
+ yy6=-(dis(jpp,i)-uldhb)/dldhb
+ y6x=rx(jpp,i)/dis(jpp,i)
+ y6y=ry(jpp,i)/dis(jpp,i)
+ y6z=rz(jpp,i)/dis(jpp,i)
+ y66x=yy6*y6x
+ y66y=yy6*y6y
+ y66z=yy6*y6z
+
+ yy88=1.0D0/(dis(i,jpp)*dis(i,ip))
+ yyy8a=pina1(im,j)/(dis(i,jpp)**2)
+ yyy8b=pina1(im,j)/(dis(i,ip)**2)
+ yy8=-pina1(im,j)/dshe
+ y8x=(-yy88*(rx(i,jpp)+rx(i,ip))+yyy8a*rx(i,jpp)
+ $ +yyy8b*rx(i,ip))*yy8
+ y8y=(-yy88*(ry(i,jpp)+ry(i,ip))+yyy8a*ry(i,jpp)
+ $ +yyy8b*ry(i,ip))*yy8
+ y8z=(-yy88*(rz(i,jpp)+rz(i,ip))+yyy8a*rz(i,jpp)
+ $ +yyy8b*rz(i,ip))*yy8
+
+ yy99=1.0D0/(dis(i,jpp)*dis(jp,jpp))
+ yyy9=pina2(im,j)/(dis(i,jpp)**2)
+ yy9=-pina2(im,j)/dshe
+ y9x=(-yy99*rx(jp,jpp)+yyy9*rx(i,jpp))*yy9
+ y9y=(-yy99*ry(jp,jpp)+yyy9*ry(i,jpp))*yy9
+ y9z=(-yy99*rz(jp,jpp)+yyy9*rz(i,jpp))*yy9
+
+ yy1010=1.0D0/(dis(jp,ip)*dis(i,ip))
+ yyy10=pina3(im,j)/(dis(i,ip)**2)
+ yy10=-pina3(im,j)/dshe
+ y10x=(-yy1010*rx(jp,ip)+yyy10*rx(i,ip))*yy10
+ y10y=(-yy1010*ry(jp,ip)+yyy10*ry(i,ip))*yy10
+ y10z=(-yy1010*rz(jp,ip)+yyy10*rz(i,ip))*yy10
+
+ sx=y66x+y8x+y9x+y10x
+ sy=y66y+y8y+y9y+y10y
+ sz=y66z+y8z+y9z+y10z
+
+ sx1=y66x+y8x+y9x
+ sy1=y66y+y8y+y9y
+ sz1=y66z+y8z+y9z
+ sx2=y10x
+ sy2=y10y
+ sz2=y10z
+
+ shefx(i,6)=shefx(i,6)-sx*vbetam(im,j)
+ $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
+ shefy(i,6)=shefy(i,6)-sy*vbetam(im,j)
+ $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
+ shefz(i,6)=shefz(i,6)-sz*vbetam(im,j)
+ $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
+
+! shefx(i,6)=shefx(i,6)
+! $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j)
+! shefy(i,6)=shefy(i,6)
+! $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j)
+! shefz(i,6)=shefz(i,6)
+! $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j)
+
+ci endif
+
+ enddo
+ enddo
+
+ return
+ end
+c-----------------------------------------------------------------------
+ subroutine sheetforce11
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 pin1(maxca,maxca),pin2(maxca,maxca)
+ real*8 pin3(maxca,maxca),pin4(maxca,maxca)
+ real*8 pina1(maxca,maxca),pina2(maxca,maxca)
+ real*8 pina3(maxca,maxca),pina4(maxca,maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 shefx(maxca,12),shefy(maxca,12)
+ real*8 shefz(maxca,12)
+ real*8 dp45,dm45,w_beta
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ integer inb,nmax,iselect
+cc**********************************************************************
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
+ common /shef/ shefx,shefy,shefz
+ci integer istrand(maxca,maxca)
+ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
+ci common /shetest/ istrand,istrand_p,istrand_m
+C********************************************************************************
+C local variables
+ integer j,jm,jmm,ip,i,ipp
+ real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
+ real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y
+ real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y
+ real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y
+ real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy4,yyy5a,yyy5b,yy6
+ real*8 yyy9a,yyy9b,y5z,y66z,y9z,yyy8
+C********************************************************************************
+
+ do j=7,inb-1
+ jm=j-1
+ jmm=j-2
+ do i=1,j-6
+ ip=i+1
+ ipp=i+2
+
+ci if(istrand(i,jmm).eq.1
+ci & .and.(istrand_p(i,jmm)+istrand_m(i,jmm)).ge.1) then
+
+
+ yy1=-(dis(ipp,j)-ulhb)/dlhb
+ y1x=rx(ipp,j)/dis(ipp,j)
+ y1y=ry(ipp,j)/dis(ipp,j)
+ y1z=rz(ipp,j)/dis(ipp,j)
+ y11x=yy1*y1x
+ y11y=yy1*y1y
+ y11z=yy1*y1z
+
+ yy33=1.0D0/(dis(ip,jm)*dis(jm,j))
+ yyy3=pin2(i,jmm)/(dis(jm,j)**2)
+ yy3=-pin2(i,jmm)/dshe
+ y3x=(yy33*rx(ip,jm)-yyy3*rx(jm,j))*yy3
+ y3y=(yy33*ry(ip,jm)-yyy3*ry(jm,j))*yy3
+ y3z=(yy33*rz(ip,jm)-yyy3*rz(jm,j))*yy3
+
+ yy44=1.0D0/(dis(ipp,j)*dis(ip,ipp))
+ yyy4=pin3(i,jmm)/(dis(ipp,j)**2)
+ yy4=-pin3(i,jmm)/dshe
+ y4x=(yy44*rx(ip,ipp)-yyy4*rx(ipp,j))*yy4
+ y4y=(yy44*ry(ip,ipp)-yyy4*ry(ipp,j))*yy4
+ y4z=(yy44*rz(ip,ipp)-yyy4*rz(ipp,j))*yy4
+
+ yy55=1.0D0/(dis(ipp,j)*dis(jm,j))
+ yyy5a=pin4(i,jmm)/(dis(ipp,j)**2)
+ yyy5b=pin4(i,jmm)/(dis(jm,j)**2)
+ yy5=-pin4(i,jmm)/dshe
+ y5x=(yy55*(rx(jm,j)+rx(ipp,j))-yyy5a*rx(ipp,j)
+ $ -yyy5b*rx(jm,j))*yy5
+ y5y=(yy55*(ry(jm,j)+ry(ipp,j))-yyy5a*ry(ipp,j)
+ $ -yyy5b*ry(jm,j))*yy5
+ y5z=(yy55*(rz(jm,j)+rz(ipp,j))-yyy5a*rz(ipp,j)
+ $ -yyy5b*rz(jm,j))*yy5
+
+ sx=y11x+y3x+y4x+y5x
+ sy=y11y+y3y+y4y+y5y
+ sz=y11z+y3z+y4z+y5z
+
+ sx1=y3x
+ sy1=y3y
+ sz1=y3z
+ sx2=y11x+y4x+y5x
+ sy2=y11y+y4y+y5y
+ sz2=y11z+y4z+y5z
+
+ shefx(j,11)=shefx(j,11)-sx*vbetap(i,jmm)
+ $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
+ shefy(j,11)=shefy(j,11)-sy*vbetap(i,jmm)
+ $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
+ shefz(j,11)=shefz(j,11)-sz*vbetap(i,jmm)
+ $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
+
+! shefx(j,11)=shefx(j,11)
+! $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm)
+! shefy(j,11)=shefy(j,11)
+! $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm)
+! shefz(j,11)=shefz(j,11)
+! $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm)
+
+ yy6=-(dis(ip,j)-uldhb)/dldhb
+ y6x=rx(ip,j)/dis(ip,j)
+ y6y=ry(ip,j)/dis(ip,j)
+ y6z=rz(ip,j)/dis(ip,j)
+ y66x=yy6*y6x
+ y66y=yy6*y6y
+ y66z=yy6*y6z
+
+ yy88=1.0D0/(dis(ip,j)*dis(ip,ipp))
+ yyy8=pina1(i,jmm)/(dis(ip,j)**2)
+ yy8=-pina1(i,jmm)/dshe
+ y8x=(yy88*rx(ip,ipp)-yyy8*rx(ip,j))*yy8
+ y8y=(yy88*ry(ip,ipp)-yyy8*ry(ip,j))*yy8
+ y8z=(yy88*rz(ip,ipp)-yyy8*rz(ip,j))*yy8
+
+ yy99=1.0D0/(dis(ip,j)*dis(jm,j))
+ yyy9a=pina2(i,jmm)/(dis(ip,j)**2)
+ yyy9b=pina2(i,jmm)/(dis(jm,j)**2)
+ yy9=-pina2(i,jmm)/dshe
+ y9x=(yy99*(rx(jm,j)+rx(ip,j))-yyy9a*rx(ip,j)
+ $ -yyy9b*rx(jm,j))*yy9
+ y9y=(yy99*(ry(jm,j)+ry(ip,j))-yyy9a*ry(ip,j)
+ $ -yyy9b*ry(jm,j))*yy9
+ y9z=(yy99*(rz(jm,j)+rz(ip,j))-yyy9a*rz(ip,j)
+ $ -yyy9b*rz(jm,j))*yy9
+
+ yy1010=1.0D0/(dis(jm,ipp)*dis(jm,j))
+ yyy10=pina4(i,jmm)/(dis(jm,j)**2)
+ yy10=-pina4(i,jmm)/dshe
+ y10x=(yy1010*rx(jm,ipp)-yyy10*rx(jm,j))*yy10
+ y10y=(yy1010*ry(jm,ipp)-yyy10*ry(jm,j))*yy10
+ y10z=(yy1010*rz(jm,ipp)-yyy10*rz(jm,j))*yy10
+
+ sx=y66x+y8x+y9x+y10x
+ sy=y66y+y8y+y9y+y10y
+ sz=y66z+y8z+y9z+y10z
+
+ sx1=y66x+y8x+y9x
+ sy1=y66y+y8y+y9y
+ sz1=y66z+y8z+y9z
+ sx2=y10x
+ sy2=y10y
+ sz2=y10z
+
+ shefx(j,11)=shefx(j,11)-sx*vbetam(i,jmm)
+ $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
+ shefy(j,11)=shefy(j,11)-sy*vbetam(i,jmm)
+ $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
+ shefz(j,11)=shefz(j,11)-sz*vbetam(i,jmm)
+ $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
+
+! shefx(j,11)=shefx(j,11)
+! $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm)
+! shefy(j,11)=shefy(j,11)
+! $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm)
+! shefz(j,11)=shefz(j,11)
+! $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm)
+
+ci endif
+
+ enddo
+ enddo
+
+ return
+ end
+c-----------------------------------------------------------------------
+ subroutine sheetforce12
+ implicit none
+ integer maxca
+ parameter(maxca=800)
+cc**********************************************************************
+ real*8 vbetap(maxca,maxca),vbetam(maxca,maxca)
+ real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca)
+ real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca)
+ real*8 pin1(maxca,maxca),pin2(maxca,maxca)
+ real*8 pin3(maxca,maxca),pin4(maxca,maxca)
+ real*8 pina1(maxca,maxca),pina2(maxca,maxca)
+ real*8 pina3(maxca,maxca),pina4(maxca,maxca)
+ real*8 rx(maxca,maxca)
+ real*8 ry(maxca,maxca),rz(maxca,maxca)
+ real*8 bx(maxca),by(maxca),bz(maxca)
+ real*8 dis(maxca,maxca)
+ real*8 shefx(maxca,12),shefy(maxca,12)
+ real*8 shefz(maxca,12)
+ real*8 dp45,dm45,w_beta
+ real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ integer inb,nmax,iselect
+cc**********************************************************************
+ common /phys1/ inb,nmax,iselect
+ common /kyori2/ dis
+ common /difvec/ rx,ry,rz
+ common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb,
+ $ c00,s00,ulnex,dnex
+ common /sheconst/ dp45,dm45,w_beta
+ common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2
+ common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4
+ common /shef/ shefx,shefy,shefz
+ci integer istrand(maxca,maxca)
+ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca)
+ci common /shetest/ istrand,istrand_p,istrand_m
+cc**********************************************************************
+C local variables
+ integer j,jm,jmm,ip,i,ipp,jp
+ real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z
+ real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z
+ real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y,y66z
+ real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z
+ real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy10a,yyy10b,yy6,yyy8
+!c*************************************************************************c
+ do j=6,inb-2
+ jp=j+1
+ jm=j-1
+ do i=1,j-5
+ ip=i+1
+ ipp=i+2
+
+ci if(istrand(i,jm).eq.1
+ci & .and.(istrand_p(i,jm)+istrand_m(i,jm)).ge.1) then
+
+
+ yy1=-(dis(ip,j)-ulhb)/dlhb
+ y1x=rx(ip,j)/dis(ip,j)
+ y1y=ry(ip,j)/dis(ip,j)
+ y1z=rz(ip,j)/dis(ip,j)
+ y11x=y1x*yy1
+ y11y=y1y*yy1
+ y11z=y1z*yy1
+
+ yy33=1.0D0/(dis(ip,j)*dis(ip,ipp))
+ yyy3=pin1(i,jm)/(dis(ip,j)**2)
+ yy3=-pin1(i,jm)/dshe
+ y3x=(yy33*rx(ip,ipp)-yyy3*rx(ip,j))*yy3
+ y3y=(yy33*ry(ip,ipp)-yyy3*ry(ip,j))*yy3
+ y3z=(yy33*rz(ip,ipp)-yyy3*rz(ip,j))*yy3
+ yy44=1.0D0/(dis(ip,j)*dis(j,jp))
+
+ yyy4a=pin2(i,jm)/(dis(ip,j)**2)
+ yyy4b=pin2(i,jm)/(dis(j,jp)**2)
+ yy4=-pin2(i,jm)/dshe
+ y4x=(yy44*(rx(j,jp)-rx(ip,j))-yyy4a*rx(ip,j)
+ $ +yyy4b*rx(j,jp))*yy4
+ y4y=(yy44*(ry(j,jp)-ry(ip,j))-yyy4a*ry(ip,j)
+ $ +yyy4b*ry(j,jp))*yy4
+ y4z=(yy44*(rz(j,jp)-rz(ip,j))-yyy4a*rz(ip,j)
+ $ +yyy4b*rz(j,jp))*yy4
+
+ yy55=1.0D0/(dis(ipp,jp)*dis(j,jp))
+ yyy5=pin4(i,jm)/(dis(j,jp)**2)
+ yy5=-pin4(i,jm)/dshe
+ y5x=(-yy55*rx(ipp,jp)+yyy5*rx(j,jp))*yy5
+ y5y=(-yy55*ry(ipp,jp)+yyy5*ry(j,jp))*yy5
+ y5z=(-yy55*rz(ipp,jp)+yyy5*rz(j,jp))*yy5
+
+ sx=y11x+y3x+y4x+y5x
+ sy=y11y+y3y+y4y+y5y
+ sz=y11z+y3z+y4z+y5z
+
+ sx1=y11x+y3x+y4x
+ sy1=y11y+y3y+y4y
+ sz1=y11z+y3z+y4z
+ sx2=y5x
+ sy2=y5y
+ sz2=y5z
+
+ shefx(j,12)=shefx(j,12)-sx*vbetap(i,jm)
+ $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
+ shefy(j,12)=shefy(j,12)-sy*vbetap(i,jm)
+ $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
+ shefz(j,12)=shefz(j,12)-sz*vbetap(i,jm)
+ $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
+
+! shefx(j,12)=shefx(j,12)
+! $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm)
+! shefy(j,12)=shefy(j,12)
+! $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm)
+! shefz(j,12)=shefz(j,12)
+! $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm)
+
+ yy6=-(dis(ipp,j)-uldhb)/dldhb
+ y6x=rx(ipp,j)/dis(ipp,j)
+ y6y=ry(ipp,j)/dis(ipp,j)
+ y6z=rz(ipp,j)/dis(ipp,j)
+ y66x=yy6*y6x
+ y66y=yy6*y6y
+ y66z=yy6*y6z
+
+ yy88=1.0D0/(dis(ip,jp)*dis(j,jp))
+ yyy8=pina2(i,jm)/(dis(j,jp)**2)
+ yy8=-pina2(i,jm)/dshe
+ y8x=(-yy88*rx(ip,jp)+yyy8*rx(j,jp))*yy8
+ y8y=(-yy88*ry(ip,jp)+yyy8*ry(j,jp))*yy8
+ y8z=(-yy88*rz(ip,jp)+yyy8*rz(j,jp))*yy8
+
+ yy99=1.0D0/(dis(j,ipp)*dis(ip,ipp))
+ yyy9=pina3(i,jm)/(dis(j,ipp)**2)
+ yy9=-pina3(i,jm)/dshe
+ y9x=(-yy99*rx(ip,ipp)+yyy9*rx(j,ipp))*yy9
+ y9y=(-yy99*ry(ip,ipp)+yyy9*ry(j,ipp))*yy9
+ y9z=(-yy99*rz(ip,ipp)+yyy9*rz(j,ipp))*yy9
+
+ yy1010=1.0D0/(dis(j,ipp)*dis(j,jp))
+ yyy10a=pina4(i,jm)/(dis(j,ipp)**2)
+ yyy10b=pina4(i,jm)/(dis(j,jp)**2)
+ yy10=-pina4(i,jm)/dshe
+ y10x=(-yy1010*(rx(j,ipp)+rx(j,jp))+yyy10a*rx(j,ipp)
+ $ +yyy10b*rx(j,jp))*yy10
+ y10y=(-yy1010*(ry(j,ipp)+ry(j,jp))+yyy10a*ry(j,ipp)
+ $ +yyy10b*ry(j,jp))*yy10
+ y10z=(-yy1010*(rz(j,ipp)+rz(j,jp))+yyy10a*rz(j,ipp)
+ $ +yyy10b*rz(j,jp))*yy10
+
+ sx=y66x+y8x+y9x+y10x
+ sy=y66y+y8y+y9y+y10y
+ sz=y66z+y8z+y9z+y10z
+
+ sx1=y8x
+ sy1=y8y
+ sz1=y8z
+ sx2=y66x+y9x+y10x
+ sy2=y66y+y9y+y10y
+ sz2=y66z+y9z+y10z
+
+ shefx(j,12)=shefx(j,12)-sx*vbetam(i,jm)
+ $ -sx1*vbetam1(i,jm)-sx2*vbetam2(i,jm)
+ shefy(j,12)=shefy(j,12)-sy*vbetam(i,jm)
+ $ -sy1*vbetam1(i,jm)-sy2*vbetam2(i,jm)
+ shefz(j,12)=shefz(j,12)-sz*vbetam(i,jm)
+ $ -sz1*vbetam1(i,jm)-sz2*vbetam2(i,jm)
+
+ci endif
+
+ ENDDO
+ ENDDO
+
+ RETURN
+ END
+C===============================================================================
--- /dev/null
+cccccccccccccccccccccccccccccccccc
+ subroutine get_diff12(aarray,barray,diff)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ dimension aarray(mxang,maxres,mxch),
+ & barray(mxang,maxres,mxch)
+ real x1(maxres),y1(maxres),z1(maxres)
+ integer n_1(maxres),L1
+ real x2(maxres),y2(maxres),z2(maxres)
+ integer n_2(maxres),L2
+ real TM,Rcomm
+ integer Lcomm
+
+
+ IF(tm_score) THEN
+
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=barray(1,j,k)
+ phi(j+2)=barray(2,j,k)
+ alph(j)=barray(3,j,k)
+ omeg(j)=barray(4,j,k)
+ enddo
+ enddo
+ call chainbuild
+ L1=0
+ do i=nnt,nct
+ L1=L1+1
+ n_1(L1)=L1
+ x1(L1)=c(1,i)
+ y1(L1)=c(2,i)
+ z1(L1)=c(3,i)
+ enddo
+
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=aarray(1,j,k)
+ phi(j+2)=aarray(2,j,k)
+ alph(j)=aarray(3,j,k)
+ omeg(j)=aarray(4,j,k)
+ enddo
+ enddo
+ call chainbuild
+ L2=0
+ do i=nnt,nct
+ L2=L2+1
+ n_2(L2)=L2
+ x2(L2)=c(1,i)
+ y2(L2)=c(2,i)
+ z2(L2)=c(3,i)
+ enddo
+
+ call TMscore(L1,x1,y1,z1,n_1,L2,x2,y2,z2,n_2,TM,Rcomm,Lcomm)
+ diff=1.0d0-TM
+
+cd write(*,*)'TMscore=',TM,diff
+cd write(*,*)'Number of residues in common=',Lcomm
+cd write(*,*)'RMSD of the common residues=',Rcomm
+
+ ELSE
+ diff=0.d0
+ do k=1,numch
+ do j=2,nres-1
+c do i=1,4
+c do i=1,2
+ do i=1,ndiff
+ dif=rad2deg*dabs(aarray(i,j,k)-barray(i,j,k))
+ if(dif.gt.180.) dif=360.-dif
+ if (dif.gt.diffcut) diff=diff+dif
+ enddo
+ enddo
+ enddo
+ ENDIF
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
--- /dev/null
+ subroutine distfit(debug,maxit)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ DIMENSION X(MAXRES),DIAGH(MAXRES),phiold(maxres)
+ logical debug,sing
+
+cinput------------------------------------
+c NX=NRES-3
+c NY=((NRES-4)*(NRES-5))/2
+cinput------------------------------------
+ctest MAXIT=20
+ TOL=0.5
+ MAXMAR=10
+ RL=100.0
+
+ CALL TRANSFER(NRES,phi,phiold)
+
+ F0=RDIF()
+
+cd WRITE (IOUT,*) 'DISTFIT: F0=',F0
+
+
+ DO IT=1,MAXIT
+ CALL RDERIV
+ CALL HEVAL
+
+ DO I=1,NX
+ DIAGH(I)=H(I,I)
+ ENDDO
+ RL=RL*0.1
+
+ DO IMAR=1,MAXMAR
+ DO I=1,NX
+ H(I,I)=DIAGH(I)+RL
+ ENDDO
+ CALL TRANSFER(NX,XX,X)
+ CALL BANACH(NX,MAXRES,H,X,sing)
+ AIN=0.0
+ DO I=1,NX
+ AIN=AIN+DABS(X(I))
+ ENDDO
+ IF (AIN.LT.0.1*TOL .AND. RL.LT.1.0E-4) THEN
+ if (debug) then
+ WRITE (IOUT,*) 'DISTFIT: CONVERGENCE HAS BEEN ACHIEVED'
+ WRITE (IOUT,*) 'IT=',it,'F=',F0
+ endif
+ RETURN
+ ENDIF
+ DO I=4,NRES
+ phi(I)=phiold(I)+mask(i)*X(I-3)
+c print *,X(I-3)
+ ENDDO
+
+ F1=RDIF()
+cd WRITE (IOUT,*) 'IMAR=',IMAR,' RL=',RL,' F1=',F1
+ IF (F1.LT.F0) THEN
+ CALL TRANSFER(NRES,phi,phiold)
+ F0=F1
+ GOTO 1
+ ELSE IF (DABS(F1-F0).LT.1.0E-5) THEN
+ if (debug) then
+ WRITE (IOUT,*) 'DISTFIT: CANNOT IMPROVE DISTANCE FIT'
+ WRITE (IOUT,*) 'IT=',it,'F=',F1
+ endif
+ RETURN
+ ENDIF
+ RL=RL*10.0
+ ENDDO
+ WRITE (IOUT,*) 'DISTFIT: MARQUARDT PROCEDURE HAS FAILED'
+ WRITE (IOUT,*) 'IT=',it,'F=',F0
+ CALL TRANSFER(NRES,phiold,phi)
+ RETURN
+ 1 continue
+cd write (iout,*) "it",it," imar",imar," f0",f0
+ enddo
+ WRITE (IOUT,*) 'DISTFIT: FINAL F=',F0,'after MAXIT=',maxit
+ return
+ END
+
+ double precision FUNCTION RDIF()
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DISTFIT'
+
+c print *,'in rdif'
+
+ suma=0.0
+ ind=0
+ call chainbuild
+ do i=1,nres-3
+ do j=i+3,nres
+ ind=ind+1
+ if (w(ind).ne.0.0) then
+ DIJ=DIST(i,j)
+ suma=suma+w(ind)*(DIJ-d0(ind))*(DIJ-d0(ind))
+ DD(ind)=DIJ
+c print '(2i3,i4,4f12.2)',i,j,ind,dij,d0(ind),w(ind),suma
+ endif
+ enddo
+ enddo
+
+ RDIF=suma
+ RETURN
+ END
+
+ SUBROUTINE RDERIV
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.GEO'
+ DIMENSION E12(3),R13(3),R24(3),PRODU(3)
+
+ DO I=1,NY
+ DO J=1,NX
+ DRDG(I,J)=0.0
+ ENDDO
+ ENDDO
+ DO I=1,NX
+ I1=I+1
+ I2=I+2
+ CALL VEC(I1,I2,E12)
+ DO J=1,I
+ DO K=1,3
+ R13(K)=C(K,J)-C(K,I1)
+ ENDDO
+ DO K=I2+1,NRES
+ DO L=1,3
+ R24(L)=C(L,K)-C(L,I2)
+ ENDDO
+ IND=((J-1)*(2*NRES-J-6))/2+K-3
+ PRODU(1)=R13(2)*R24(3)-R13(3)*R24(2)
+ PRODU(2)=R13(3)*R24(1)-R13(1)*R24(3)
+ PRODU(3)=R13(1)*R24(2)-R13(2)*R24(1)
+ DRDG(IND,I)=SCALAR(E12,PRODU)/DIST(J,K)
+ ENDDO
+ ENDDO
+ ENDDO
+ RETURN
+ END
+
+ SUBROUTINE HEVAL
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DISTFIT'
+
+ DO I=1,NX
+ XI=0.0
+ HII=0.0
+ DO K=1,NY
+ BKI=DRDG(K,I)
+ BKIWK=w(K)*BKI
+ XI=XI+BKIWK*(D0(K)-DD(K))
+ HII=HII+BKI*BKIWK
+ ENDDO
+ H(I,I)=HII
+ XX(I)=XI
+ DO J=I+1,NX
+ HIJ=0.0
+ DO K=1,NY
+ HIJ=HIJ+DRDG(K,I)*DRDG(K,J)*w(K)
+ ENDDO
+ H(I,J)=HIJ
+ H(J,I)=HIJ
+ ENDDO
+ ENDDO
+ RETURN
+ END
+
+
+ SUBROUTINE VEC(I,J,U)
+*
+* Find the unit vector from atom (I) to atom (J). Store in U.
+*
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ DIMENSION U(3)
+
+ ANORM=0.0
+ DO K=1,3
+ UK=C(K,J)-C(K,I)
+ ANORM=ANORM+UK*UK
+ U(K)=UK
+ ENDDO
+ ANORM=SQRT(ANORM)
+ DO K=1,3
+ U(K)=U(K)/ANORM
+ ENDDO
+ RETURN
+ END
+
+ SUBROUTINE TRANSFER(N,X1,X2)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION X1(N),X2(N)
+ DO 1 I=1,N
+ 1 X2(I)=X1(I)
+ RETURN
+ END
+
--- /dev/null
+ SUBROUTINE DJACOB(N,NMAX,MAXJAC,E,A,C,AII)
+ IMPLICIT REAL*8 (A-H,O-Z)
+C THE JACOBI DIAGONALIZATION PROCEDURE
+ COMMON INP,IOUT,IPN
+ DIMENSION A(NMAX,N),C(NMAX,N),AII(150),AJJ(150)
+ SIN45 = .70710678
+ COS45 = .70710678
+ S45SQ = 0.50
+ C45SQ = 0.50
+C UNIT EIGENVECTOR MATRIX
+ DO 70 I = 1,N
+ DO 7 J = I,N
+ A(J,I)=A(I,J)
+ C(I,J) = 0.0
+ 7 C(J,I) = 0.0
+ 70 C(I,I) = 1.0
+C DETERMINATION OF SEARCH ARGUMENT, TEST
+ AMAX = 0.0
+ DO 1 I = 1,N
+ DO 1 J = 1,I
+ TEMPA=DABS(A(I,J))
+ IF (AMAX-TEMPA) 2,1,1
+ 2 AMAX = TEMPA
+ 1 CONTINUE
+ TEST = AMAX*E
+C SEARCH FOR LARGEST OFF DIAGONAL ELEMENT
+ DO 72 IJAC=1,MAXJAC
+ AIJMAX = 0.0
+ DO 3 I = 2,N
+ LIM = I-1
+ DO 3 J = 1,LIM
+ TAIJ=DABS(A(I,J))
+ IF (AIJMAX-TAIJ) 4,3,3
+ 4 AIJMAX = TAIJ
+ IPIV = I
+ JPIV = J
+ 3 CONTINUE
+ IF(AIJMAX-TEST)300,300,5
+C PARAMETERS FOR ROTATION
+ 5 TAII = A(IPIV,IPIV)
+ TAJJ = A(JPIV,JPIV)
+ TAIJ = A(IPIV,JPIV)
+ TMT = TAII-TAJJ
+ IF(DABS(TMT/TAIJ)-1.0D-12) 60,60,6
+ 60 IF(TAIJ) 10,10,11
+ 6 ZAMMA=TAIJ/(2.0*TMT)
+ 90 IF(DABS(ZAMMA)-0.38268)8,8,9
+ 9 IF(ZAMMA)10,10,11
+ 10 SINT = -SIN45
+ GO TO 12
+ 11 SINT = SIN45
+ 12 COST = COS45
+ SINSQ = S45SQ
+ COSSQ = C45SQ
+ GO TO 120
+ 8 GAMSQ=ZAMMA*ZAMMA
+ SINT=2.0*ZAMMA/(1.0+GAMSQ)
+ COST = (1.0-GAMSQ)/(1.0+GAMSQ)
+ SINSQ=SINT*SINT
+ COSSQ=COST*COST
+C ROTATION
+ 120 DO 13 K = 1,N
+ TAIK = A(IPIV,K)
+ TAJK = A(JPIV,K)
+ A(IPIV,K) = TAIK*COST+TAJK*SINT
+ A(JPIV,K) = TAJK*COST-TAIK*SINT
+ TCIK = C(IPIV,K)
+ TCJK = C(JPIV,K)
+ C(IPIV,K) = TCIK*COST+TCJK*SINT
+ 13 C(JPIV,K) = TCJK*COST-TCIK*SINT
+ A(IPIV,IPIV) = TAII*COSSQ+TAJJ*SINSQ+2.0*TAIJ*SINT*COST
+ A(JPIV,JPIV) = TAII*SINSQ+TAJJ*COSSQ-2.0*TAIJ*SINT*COST
+ A(IPIV,JPIV) = TAIJ*(COSSQ-SINSQ)-SINT*COST*TMT
+ A(JPIV,IPIV) = A(IPIV,JPIV)
+ DO 30 K = 1,N
+ A(K,IPIV) = A(IPIV,K)
+ 30 A(K,JPIV) = A(JPIV,K)
+ 72 CONTINUE
+ WRITE (IOUT,1000) AIJMAX
+ 1000 FORMAT (/1X,'NONCONVERGENT JACOBI. LARGEST OFF-DIAGONAL ELE',
+ 1 'MENT = ',1PE14.7)
+C ARRANGEMENT OF EIGENVALUES IN ASCENDING ORDER
+ 300 DO 14 I=1,N
+ 14 AJJ(I)=A(I,I)
+ LT=N+1
+ DO15 L=1,N
+ LT=LT-1
+ AIIMIN=1.0E+30
+ DO16 I=1,N
+ IF(AJJ(I)-AIIMIN)17,16,16
+ 17 AIIMIN=AJJ(I)
+ IT=I
+ 16 CONTINUE
+ IN=L
+ AII(IN)=AIIMIN
+ AJJ(IT)=1.0E+30
+ DO15 K=1,N
+ 15 A(IN,K)=C(IT,K)
+ DO 18 I=1,N
+ IF(A(I,1))19,22,22
+ 19 T=-1.0
+ GO TO 91
+ 22 T=1.0
+ 91 DO 18 J=1,N
+ 18 C(J,I)=T*A(I,J)
+ RETURN
+ END
--- /dev/null
+ subroutine Econstr_back
+c MD with umbrella_sampling using Wolyne's distance measure as a constraint
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VAR'
+ include 'COMMON.MD_'
+c#ifndef LANG0
+c include 'COMMON.LANGEVIN'
+c#else
+c include 'COMMON.LANGEVIN.lang0'
+c#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.TIME1'
+ Uconst_back=0.0d0
+ do i=1,nres
+ dutheta(i)=0.0d0
+ dugamma(i)=0.0d0
+ do j=1,3
+ duscdiff(j,i)=0.0d0
+ duscdiffx(j,i)=0.0d0
+ enddo
+ enddo
+ do i=1,nfrag_back
+ ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
+c
+c Deviations from theta angles
+c
+ utheta_i=0.0d0
+ do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset)
+ dtheta_i=theta(j)-thetaref(j)
+ utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i
+ dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
+ enddo
+ utheta(i)=utheta_i/(ii-1)
+c
+c Deviations from gamma angles
+c
+ ugamma_i=0.0d0
+ do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset)
+ dgamma_i=pinorm(phi(j)-phiref(j))
+c write (iout,*) j,phi(j),phi(j)-phiref(j)
+ ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i
+ dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2)
+c write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3)
+ enddo
+ ugamma(i)=ugamma_i/(ii-2)
+c
+c Deviations from local SC geometry
+c
+ uscdiff(i)=0.0d0
+ do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1
+ dxx=xxtab(j)-xxref(j)
+ dyy=yytab(j)-yyref(j)
+ dzz=zztab(j)-zzref(j)
+ uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz
+ do k=1,3
+ duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)*
+ & (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/
+ & (ii-1)
+ duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)*
+ & (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/
+ & (ii-1)
+ duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)*
+ & (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz)
+ & /(ii-1)
+ enddo
+c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
+c & xxref(j),yyref(j),zzref(j)
+ enddo
+ uscdiff(i)=0.5d0*uscdiff(i)/(ii-1)
+c write (iout,*) i," uscdiff",uscdiff(i)
+c
+c Put together deviations from local geometry
+c
+ Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
+ & wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i)
+c write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i),
+c & " uconst_back",uconst_back
+ utheta(i)=dsqrt(utheta(i))
+ ugamma(i)=dsqrt(ugamma(i))
+ uscdiff(i)=dsqrt(uscdiff(i))
+ enddo
+ return
+ end
--- /dev/null
+ subroutine elecont(lprint,ncont,icont)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ logical lprint
+ double precision elpp_6(2,2),elpp_3(2,2),ael6_(2,2),ael3_(2,2)
+ double precision app_(2,2),bpp_(2,2),rpp_(2,2)
+ integer ncont,icont(2,maxcont)
+ double precision econt(maxcont)
+*
+* Load the constants of peptide bond - peptide bond interactions.
+* Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
+* proline) - determined by averaging ECEPP energy.
+*
+* as of 7/06/91.
+*
+c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
+ data rpp_ / 4.5088d0, 4.5395d0, 4.5395d0, 4.4846d0/
+ data elpp_6 /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/
+ data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
+ data elcutoff /-0.3d0/,elecutoff_14 /-0.5d0/
+ if (lprint) write (iout,'(a)')
+ & "Constants of electrostatic interaction energy expression."
+ do i=1,2
+ do j=1,2
+ rri=rpp_(i,j)**6
+ app_(i,j)=epp(i,j)*rri*rri
+ bpp_(i,j)=-2.0*epp(i,j)*rri
+ ael6_(i,j)=elpp_6(i,j)*4.2**6
+ ael3_(i,j)=elpp_3(i,j)*4.2**3
+ if (lprint)
+ & write (iout,'(2i2,4e15.4)') i,j,app_(i,j),bpp_(i,j),ael6_(i,j),
+ & ael3_(i,j)
+ enddo
+ enddo
+ ncont=0
+ ees=0.0
+ evdw=0.0
+ do 1 i=nnt,nct-2
+ xi=c(1,i)
+ yi=c(2,i)
+ zi=c(3,i)
+ dxi=c(1,i+1)-c(1,i)
+ dyi=c(2,i+1)-c(2,i)
+ dzi=c(3,i+1)-c(3,i)
+ xmedi=xi+0.5*dxi
+ ymedi=yi+0.5*dyi
+ zmedi=zi+0.5*dzi
+ do 4 j=i+2,nct-1
+ ind=ind+1
+ iteli=itel(i)
+ itelj=itel(j)
+ if (j.eq.i+2 .and. itelj.eq.2) iteli=2
+ if (iteli.eq.2 .and. itelj.eq.2) goto 4
+ aaa=app_(iteli,itelj)
+ bbb=bpp_(iteli,itelj)
+ ael6_i=ael6_(iteli,itelj)
+ ael3_i=ael3_(iteli,itelj)
+ dxj=c(1,j+1)-c(1,j)
+ dyj=c(2,j+1)-c(2,j)
+ dzj=c(3,j+1)-c(3,j)
+ xj=c(1,j)+0.5*dxj-xmedi
+ yj=c(2,j)+0.5*dyj-ymedi
+ zj=c(3,j)+0.5*dzj-zmedi
+ rrmij=1.0/(xj*xj+yj*yj+zj*zj)
+ rmij=sqrt(rrmij)
+ r3ij=rrmij*rmij
+ r6ij=r3ij*r3ij
+ vrmij=vblinv*rmij
+ cosa=(dxi*dxj+dyi*dyj+dzi*dzj)*vblinv2
+ cosb=(xj*dxi+yj*dyi+zj*dzi)*vrmij
+ cosg=(xj*dxj+yj*dyj+zj*dzj)*vrmij
+ fac=cosa-3.0*cosb*cosg
+ ev1=aaa*r6ij*r6ij
+ ev2=bbb*r6ij
+ fac3=ael6_i*r6ij
+ fac4=ael3_i*r3ij
+ evdwij=ev1+ev2
+ el1=fac3*(4.0+fac*fac-3.0*(cosb*cosb+cosg*cosg))
+ el2=fac4*fac
+ eesij=el1+el2
+ if (j.gt.i+2 .and. eesij.le.elcutoff .or.
+ & j.eq.i+2 .and. eesij.le.elecutoff_14) then
+ ncont=ncont+1
+ icont(1,ncont)=i
+ icont(2,ncont)=j
+ econt(ncont)=eesij
+ endif
+ ees=ees+eesij
+ evdw=evdw+evdwij
+ 4 continue
+ 1 continue
+ if (lprint) then
+ write (iout,*) 'Total average electrostatic energy: ',ees
+ write (iout,*) 'VDW energy between peptide-group centers: ',evdw
+ write (iout,*)
+ write (iout,*) 'Electrostatic contacts before pruning: '
+ do i=1,ncont
+ i1=icont(1,i)
+ i2=icont(2,i)
+ it1=itype(i1)
+ it2=itype(i2)
+ write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
+ & i,restyp(it1),i1,restyp(it2),i2,econt(i)
+ enddo
+ endif
+c For given residues keep only the contacts with the greatest energy.
+ i=0
+ do while (i.lt.ncont)
+ i=i+1
+ ene=econt(i)
+ ic1=icont(1,i)
+ ic2=icont(2,i)
+ j=i
+ do while (j.lt.ncont)
+ j=j+1
+ if (ic1.eq.icont(1,j).and.iabs(icont(2,j)-ic2).le.2 .or.
+ & ic2.eq.icont(2,j).and.iabs(icont(1,j)-ic1).le.2) then
+c write (iout,*) "i",i," j",j," ic1",ic1," ic2",ic2,
+c & " jc1",icont(1,j)," jc2",icont(2,j)," ncont",ncont
+ if (econt(j).lt.ene .and. icont(2,j).ne.icont(1,j)+2) then
+ if (ic1.eq.icont(1,j)) then
+ do k=1,ncont
+ if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.icont(2,j)
+ & .and. iabs(icont(1,k)-ic1).le.2 .and.
+ & econt(k).lt.econt(j) ) goto 21
+ enddo
+ else if (ic2.eq.icont(2,j) ) then
+ do k=1,ncont
+ if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.icont(1,j)
+ & .and. iabs(icont(2,k)-ic2).le.2 .and.
+ & econt(k).lt.econt(j) ) goto 21
+ enddo
+ endif
+c Remove ith contact
+ do k=i+1,ncont
+ icont(1,k-1)=icont(1,k)
+ icont(2,k-1)=icont(2,k)
+ econt(k-1)=econt(k)
+ enddo
+ i=i-1
+ ncont=ncont-1
+c write (iout,*) "ncont",ncont
+c do k=1,ncont
+c write (iout,*) icont(1,k),icont(2,k)
+c enddo
+ goto 20
+ else if (econt(j).gt.ene .and. ic2.ne.ic1+2)
+ & then
+ if (ic1.eq.icont(1,j)) then
+ do k=1,ncont
+ if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.ic2
+ & .and. iabs(icont(1,k)-icont(1,j)).le.2 .and.
+ & econt(k).lt.econt(i) ) goto 21
+ enddo
+ else if (ic2.eq.icont(2,j) ) then
+ do k=1,ncont
+ if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.ic1
+ & .and. iabs(icont(2,k)-icont(2,j)).le.2 .and.
+ & econt(k).lt.econt(i) ) goto 21
+ enddo
+ endif
+c Remove jth contact
+ do k=j+1,ncont
+ icont(1,k-1)=icont(1,k)
+ icont(2,k-1)=icont(2,k)
+ econt(k-1)=econt(k)
+ enddo
+ ncont=ncont-1
+c write (iout,*) "ncont",ncont
+c do k=1,ncont
+c write (iout,*) icont(1,k),icont(2,k)
+c enddo
+ j=j-1
+ endif
+ endif
+ 21 continue
+ enddo
+ 20 continue
+ enddo
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) 'Electrostatic contacts after pruning: '
+ do i=1,ncont
+ i1=icont(1,i)
+ i2=icont(2,i)
+ it1=itype(i1)
+ it2=itype(i2)
+ write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
+ & i,restyp(it1),i1,restyp(it2),i2,econt(i)
+ enddo
+ endif
+ return
+ end
+c--------------------------------------------
+ subroutine secondary2(lprint)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTROL'
+ integer ncont,icont(2,maxcont),isec(maxres,4),nsec(maxres)
+ logical lprint,not_done,freeres
+ double precision p1,p2
+ external freeres
+
+ if(.not.dccart) call chainbuild
+cd call write_pdb(99,'sec structure',0d0)
+ ncont=0
+ nbfrag=0
+ nhfrag=0
+ do i=1,nres
+ isec(i,1)=0
+ isec(i,2)=0
+ nsec(i)=0
+ enddo
+
+ call elecont(lprint,ncont,icont)
+
+c finding parallel beta
+cd write (iout,*) '------- looking for parallel beta -----------'
+ nbeta=0
+ nstrand=0
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if(j1-i1.gt.5 .and. freeres(i1,j1,nsec,isec)) then
+ ii1=i1
+ jj1=j1
+cd write (iout,*) i1,j1
+ not_done=.true.
+ do while (not_done)
+ i1=i1+1
+ j1=j1+1
+ do j=1,ncont
+ if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j) .and.
+ & freeres(i1,j1,nsec,isec)) goto 5
+ enddo
+ not_done=.false.
+ 5 continue
+cd write (iout,*) i1,j1,not_done
+ enddo
+ j1=j1-1
+ i1=i1-1
+ if (i1-ii1.gt.1) then
+ ii1=max0(ii1-1,1)
+ jj1=max0(jj1-1,1)
+ nbeta=nbeta+1
+ if(lprint)write(iout,'(a,i3,4i4)')'parallel beta',
+ & nbeta,ii1,i1,jj1,j1
+
+ nbfrag=nbfrag+1
+ bfrag(1,nbfrag)=ii1+1
+ bfrag(2,nbfrag)=i1+1
+ bfrag(3,nbfrag)=jj1+1
+ bfrag(4,nbfrag)=min0(j1+1,nres)
+
+ do ij=ii1,i1
+ nsec(ij)=nsec(ij)+1
+ isec(ij,nsec(ij))=nbeta
+ enddo
+ do ij=jj1,j1
+ nsec(ij)=nsec(ij)+1
+ isec(ij,nsec(ij))=nbeta
+ enddo
+
+ if(lprint) then
+ nstrand=nstrand+1
+ if (nbeta.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-1,"..",i1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-1,"..",i1-1,"'"
+ endif
+ nstrand=nstrand+1
+ if (nbeta.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",jj1-1,"..",j1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",jj1-1,"..",j1-1,"'"
+ endif
+ write(12,'(a8,4i4)')
+ & "SetNeigh",ii1-1,i1-1,jj1-1,j1-1
+ endif
+ endif
+ endif
+ enddo
+
+c finding alpha or 310 helix
+
+ nhelix=0
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ p1=phi(i1+2)*rad2deg
+ p2=0.0
+ if (j1+2.le.nres) p2=phi(j1+2)*rad2deg
+
+
+ if (j1.eq.i1+3 .and.
+ & ((p1.ge.10.and.p1.le.80).or.i1.le.2).and.
+ & ((p2.ge.10.and.p2.le.80).or.j1.le.2.or.j1.ge.nres-3) )then
+cd if (j1.eq.i1+3) write (iout,*) "found 1-4 ",i1,j1,p1,p2
+co if (j1.eq.i1+4) write (iout,*) "found 1-5 ",i1,j1,p1,p2
+ ii1=i1
+ jj1=j1
+ if (nsec(ii1).eq.0) then
+ not_done=.true.
+ else
+ not_done=.false.
+ endif
+ do while (not_done)
+ i1=i1+1
+ j1=j1+1
+ do j=1,ncont
+ if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10
+ enddo
+ not_done=.false.
+ 10 continue
+ p1=phi(i1+2)*rad2deg
+ p2=phi(j1+2)*rad2deg
+ if (p1.lt.10.or.p1.gt.80.or.p2.lt.10.or.p2.gt.80)
+ & not_done=.false.
+cd write (iout,*) i1,j1,not_done,p1,p2
+ enddo
+ j1=j1+1
+ if (j1-ii1.gt.5) then
+ nhelix=nhelix+1
+cd write (iout,*)'helix',nhelix,ii1,j1
+
+ nhfrag=nhfrag+1
+ hfrag(1,nhfrag)=ii1
+ hfrag(2,nhfrag)=j1
+
+ do ij=ii1,j1
+ nsec(ij)=-1
+ enddo
+ if (lprint) then
+ write (iout,'(a,i3,2i4)') "Helix",nhelix,ii1-1,j1-1
+ if (nhelix.le.9) then
+ write(12,'(a17,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'helix",nhelix,
+ & "' 'num = ",ii1-1,"..",j1-2,"'"
+ else
+ write(12,'(a17,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'helix",nhelix,
+ & "' 'num = ",ii1-1,"..",j1-2,"'"
+ endif
+ endif
+ endif
+ endif
+ enddo
+
+ if (nhelix.gt.0.and.lprint) then
+ write(12,'(a26,$)') "DefPropRes 'helix' 'helix1"
+ do i=2,nhelix
+ if (nhelix.le.9) then
+ write(12,'(a8,i1,$)') " | helix",i
+ else
+ write(12,'(a8,i2,$)') " | helix",i
+ endif
+ enddo
+ write(12,'(a1)') "'"
+ endif
+
+
+c finding antiparallel beta
+cd write (iout,*) '--------- looking for antiparallel beta ---------'
+
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if (freeres(i1,j1,nsec,isec)) then
+ ii1=i1
+ jj1=j1
+cd write (iout,*) i1,j1
+
+ not_done=.true.
+ do while (not_done)
+ i1=i1+1
+ j1=j1-1
+ do j=1,ncont
+ if (i1.eq.icont(1,j).and.j1.eq.icont(2,j) .and.
+ & freeres(i1,j1,nsec,isec)) goto 6
+ enddo
+ not_done=.false.
+ 6 continue
+cd write (iout,*) i1,j1,not_done
+ enddo
+ i1=i1-1
+ j1=j1+1
+ if (i1-ii1.gt.1) then
+
+ nbfrag=nbfrag+1
+ bfrag(1,nbfrag)=ii1
+ bfrag(2,nbfrag)=min0(i1+1,nres)
+ bfrag(3,nbfrag)=min0(jj1+1,nres)
+ bfrag(4,nbfrag)=j1
+
+ nbeta=nbeta+1
+ iii1=max0(ii1-1,1)
+ do ij=iii1,i1
+ nsec(ij)=nsec(ij)+1
+ if (nsec(ij).le.2) then
+ isec(ij,nsec(ij))=nbeta
+ endif
+ enddo
+ jjj1=max0(j1-1,1)
+ do ij=jjj1,jj1
+ nsec(ij)=nsec(ij)+1
+ if (nsec(ij).le.2 .and. nsec(ij).gt.0) then
+ isec(ij,nsec(ij))=nbeta
+ endif
+ enddo
+
+
+ if (lprint) then
+ write (iout,'(a,i3,4i4)')'antiparallel beta',
+ & nbeta,ii1-1,i1,jj1,j1-1
+ nstrand=nstrand+1
+ if (nstrand.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-2,"..",i1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-2,"..",i1-1,"'"
+ endif
+ nstrand=nstrand+1
+ if (nstrand.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",j1-2,"..",jj1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",j1-2,"..",jj1-1,"'"
+ endif
+ write(12,'(a8,4i4)')
+ & "SetNeigh",ii1-2,i1-1,jj1-1,j1-2
+ endif
+ endif
+ endif
+ enddo
+
+ if (nstrand.gt.0.and.lprint) then
+ write(12,'(a27,$)') "DefPropRes 'sheet' 'strand1"
+ do i=2,nstrand
+ if (i.le.9) then
+ write(12,'(a9,i1,$)') " | strand",i
+ else
+ write(12,'(a9,i2,$)') " | strand",i
+ endif
+ enddo
+ write(12,'(a1)') "'"
+ endif
+
+
+
+ if (lprint) then
+ write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'"
+ write(12,'(a20)') "XMacStand ribbon.mac"
+
+
+ write(iout,*) 'UNRES seq:'
+ do j=1,nbfrag
+ write(iout,*) 'beta ',(bfrag(i,j),i=1,4)
+ enddo
+
+ do j=1,nhfrag
+ write(iout,*) 'helix ',(hfrag(i,j),i=1,2)
+ enddo
+ endif
+
+ return
+ end
+c-------------------------------------------------
+ logical function freeres(i,j,nsec,isec)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer isec(maxres,4),nsec(maxres)
+ freeres=.false.
+
+ if (nsec(i).lt.0.or.nsec(j).lt.0) return
+ if (nsec(i).gt.1.or.nsec(j).gt.1) return
+ do k=1,nsec(i)
+ do l=1,nsec(j)
+ if (isec(i,k).eq.isec(j,l)) return
+ enddo
+ enddo
+ freeres=.true.
+ return
+ end
+
--- /dev/null
+ subroutine etotal(energia)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifndef ISNAN
+ external proc_proc
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+#endif
+#ifdef MPI
+ include "mpif.h"
+ double precision weights_(n_ene)
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ double precision energia(0:n_ene)
+ include 'COMMON.LOCAL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.MD_'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TIME1'
+#ifdef MPI
+c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
+c & " nfgtasks",nfgtasks
+ if (nfgtasks.gt.1) then
+ time00=MPI_Wtime()
+C FG slaves call the following matching MPI_Bcast in ERGASTULUM
+ if (fg_rank.eq.0) then
+ call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
+c print *,"Processor",myrank," BROADCAST iorder"
+C FG master sets up the WEIGHTS_ array which will be broadcast to the
+C FG slaves as WEIGHTS array.
+ weights_(1)=wsc
+ weights_(2)=wscp
+ weights_(3)=welec
+ weights_(4)=wcorr
+ weights_(5)=wcorr5
+ weights_(6)=wcorr6
+ weights_(7)=wel_loc
+ weights_(8)=wturn3
+ weights_(9)=wturn4
+ weights_(10)=wturn6
+ weights_(11)=wang
+ weights_(12)=wscloc
+ weights_(13)=wtor
+ weights_(14)=wtor_d
+ weights_(15)=wstrain
+ weights_(16)=wvdwpp
+ weights_(17)=wbond
+ weights_(18)=scal14
+ weights_(21)=wsccor
+ weights_(22)=wsct
+C FG Master broadcasts the WEIGHTS_ array
+ call MPI_Bcast(weights_(1),n_ene,
+ & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
+ else
+C FG slaves receive the WEIGHTS array
+ call MPI_Bcast(weights(1),n_ene,
+ & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
+ wsc=weights(1)
+ wscp=weights(2)
+ welec=weights(3)
+ wcorr=weights(4)
+ wcorr5=weights(5)
+ wcorr6=weights(6)
+ wel_loc=weights(7)
+ wturn3=weights(8)
+ wturn4=weights(9)
+ wturn6=weights(10)
+ wang=weights(11)
+ wscloc=weights(12)
+ wtor=weights(13)
+ wtor_d=weights(14)
+ wstrain=weights(15)
+ wvdwpp=weights(16)
+ wbond=weights(17)
+ scal14=weights(18)
+ wsccor=weights(21)
+ wsct=weights(22)
+ endif
+ time_Bcast=time_Bcast+MPI_Wtime()-time00
+ time_Bcastw=time_Bcastw+MPI_Wtime()-time00
+c call chainbuild_cart
+ endif
+c print *,'Processor',myrank,' calling etotal ipot=',ipot
+c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
+#else
+c if (modecalc.eq.12.or.modecalc.eq.14) then
+c call int_from_cart1(.false.)
+c endif
+#endif
+#ifdef TIMING
+ time00=MPI_Wtime()
+#endif
+C
+C Compute the side-chain and electrostatic interaction energy
+C
+ goto (101,102,103,104,105,106) ipot
+C Lennard-Jones potential.
+ 101 call elj(evdw,evdw_p,evdw_m)
+cd print '(a)','Exit ELJ'
+ goto 107
+C Lennard-Jones-Kihara potential (shifted).
+ 102 call eljk(evdw,evdw_p,evdw_m)
+ goto 107
+C Berne-Pechukas potential (dilated LJ, angular dependence).
+ 103 call ebp(evdw,evdw_p,evdw_m)
+ goto 107
+C Gay-Berne potential (shifted LJ, angular dependence).
+ 104 call egb(evdw,evdw_p,evdw_m)
+ goto 107
+C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
+ 105 call egbv(evdw,evdw_p,evdw_m)
+ goto 107
+C Soft-sphere potential
+ 106 call e_softsphere(evdw)
+C
+C Calculate electrostatic (H-bonding) energy of the main chain.
+C
+ 107 continue
+
+C JUYONG for dfa test!
+ if (wdfa_dist.gt.0) call edfad(edfadis)
+c print*, 'edfad is finished!', edfadis
+ if (wdfa_tor.gt.0) call edfat(edfator)
+c print*, 'edfat is finished!', edfator
+ if (wdfa_nei.gt.0) call edfan(edfanei)
+c print*, 'edfan is finished!', edfanei
+ if (wdfa_beta.gt.0) call edfab(edfabet)
+c print*, 'edfab is finished!', edfabet
+C stop
+C JUYONG
+
+c print *,"Processor",myrank," computed USCSC"
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+ call vec_and_deriv
+#ifdef TIMING
+ time_vec=time_vec+MPI_Wtime()-time01
+#endif
+c print *,"Processor",myrank," left VEC_AND_DERIV"
+ if (ipot.lt.6) then
+#ifdef SPLITELE
+ if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
+ & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+ & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+#else
+ if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
+ & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+ & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+#endif
+ call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+ else
+ ees=0.0d0
+ evdw1=0.0d0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ endif
+ else
+c write (iout,*) "Soft-spheer ELEC potential"
+ call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+ & eello_turn4)
+ endif
+c print *,"Processor",myrank," computed UELEC"
+C
+C Calculate excluded-volume interaction energy between peptide groups
+C and side chains.
+C
+ if (ipot.lt.6) then
+ if(wscp.gt.0d0) then
+ call escp(evdw2,evdw2_14)
+ else
+ evdw2=0
+ evdw2_14=0
+ endif
+ else
+c write (iout,*) "Soft-sphere SCP potential"
+ call escp_soft_sphere(evdw2,evdw2_14)
+ endif
+c
+c Calculate the bond-stretching energy
+c
+ call ebond(estr)
+C
+C Calculate the disulfide-bridge and other energy and the contributions
+C from other distance constraints.
+cd print *,'Calling EHPB'
+ call edis(ehpb)
+cd print *,'EHPB exitted succesfully.'
+C
+C Calculate the virtual-bond-angle energy.
+C
+ if (wang.gt.0d0) then
+ call ebend(ebe)
+ else
+ ebe=0
+ endif
+c print *,"Processor",myrank," computed UB"
+C
+C Calculate the SC local energy.
+C
+ call esc(escloc)
+c print *,"Processor",myrank," computed USC"
+C
+C Calculate the virtual-bond torsional energy.
+C
+cd print *,'nterm=',nterm
+ if (wtor.gt.0) then
+ call etor(etors,edihcnstr)
+ else
+ etors=0
+ edihcnstr=0
+ endif
+c print *,"Processor",myrank," computed Utor"
+C
+C 6/23/01 Calculate double-torsional energy
+C
+ if (wtor_d.gt.0) then
+ call etor_d(etors_d)
+ else
+ etors_d=0
+ endif
+c print *,"Processor",myrank," computed Utord"
+C
+C 21/5/07 Calculate local sicdechain correlation energy
+C
+ if (wsccor.gt.0.0d0) then
+ call eback_sc_corr(esccor)
+ else
+ esccor=0.0d0
+ endif
+c print *,"Processor",myrank," computed Usccorr"
+C
+C 12/1/95 Multi-body terms
+C
+ n_corr=0
+ n_corr1=0
+ if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
+ & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
+ call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
+cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
+cd &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
+ else
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
+ endif
+ if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
+ call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+cd write (iout,*) "multibody_hb ecorr",ecorr
+ endif
+c print *,"Processor",myrank," computed Ucorr"
+C
+C If performing constraint dynamics, call the constraint energy
+C after the equilibration time
+ if(usampl.and.totT.gt.eq_time) then
+c call EconstrQ
+ call Econstr_back
+ else
+ Uconst=0.0d0
+ Uconst_back=0.0d0
+ endif
+#ifdef TIMING
+ time_enecalc=time_enecalc+MPI_Wtime()-time00
+#endif
+c print *,"Processor",myrank," computed Uconstr"
+#ifdef TIMING
+ time00=MPI_Wtime()
+#endif
+c
+C Sum the energies
+C
+ energia(1)=evdw
+#ifdef SCP14
+ energia(2)=evdw2-evdw2_14
+ energia(18)=evdw2_14
+#else
+ energia(2)=evdw2
+ energia(18)=0.0d0
+#endif
+#ifdef SPLITELE
+ energia(3)=ees
+ energia(16)=evdw1
+#else
+ energia(3)=ees+evdw1
+ energia(16)=0.0d0
+#endif
+ energia(4)=ecorr
+ energia(5)=ecorr5
+ energia(6)=ecorr6
+ energia(7)=eel_loc
+ energia(8)=eello_turn3
+ energia(9)=eello_turn4
+ energia(10)=eturn6
+ energia(11)=ebe
+ energia(12)=escloc
+ energia(13)=etors
+ energia(14)=etors_d
+ energia(15)=ehpb
+ energia(19)=edihcnstr
+ energia(17)=estr
+ energia(20)=Uconst+Uconst_back
+ energia(21)=esccor
+ energia(22)=evdw_p
+ energia(23)=evdw_m
+ energia(24)=edfadis
+ energia(25)=edfator
+ energia(26)=edfanei
+ energia(27)=edfabet
+c print *," Processor",myrank," calls SUM_ENERGY"
+ call sum_energy(energia,.true.)
+c print *," Processor",myrank," left SUM_ENERGY"
+#ifdef TIMING
+ time_sumene=time_sumene+MPI_Wtime()-time00
+#endif
+
+c print*, 'etot:',energia(0)
+
+ return
+ end
+c-------------------------------------------------------------------------------
+ subroutine sum_energy(energia,reduce)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifndef ISNAN
+ external proc_proc
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+#endif
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ double precision energia(0:n_ene),enebuff(0:n_ene+1)
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TIME1'
+ logical reduce
+#ifdef MPI
+ if (nfgtasks.gt.1 .and. reduce) then
+#ifdef DEBUG
+ write (iout,*) "energies before REDUCE"
+ call enerprint(energia)
+ call flush(iout)
+#endif
+ do i=0,n_ene
+ enebuff(i)=energia(i)
+ enddo
+ time00=MPI_Wtime()
+ call MPI_Barrier(FG_COMM,IERR)
+ time_barrier_e=time_barrier_e+MPI_Wtime()-time00
+ time00=MPI_Wtime()
+ call MPI_Reduce(enebuff(0),energia(0),n_ene+1,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+#ifdef DEBUG
+ write (iout,*) "energies after REDUCE"
+ call enerprint(energia)
+ call flush(iout)
+#endif
+ time_Reduce=time_Reduce+MPI_Wtime()-time00
+ endif
+ if (fg_rank.eq.0) then
+#endif
+#ifdef TSCSC
+ evdw=energia(22)+wsct*energia(23)
+#else
+ evdw=energia(1)
+#endif
+#ifdef SCP14
+ evdw2=energia(2)+energia(18)
+ evdw2_14=energia(18)
+#else
+ evdw2=energia(2)
+#endif
+#ifdef SPLITELE
+ ees=energia(3)
+ evdw1=energia(16)
+#else
+ ees=energia(3)
+ evdw1=0.0d0
+#endif
+ ecorr=energia(4)
+ ecorr5=energia(5)
+ ecorr6=energia(6)
+ eel_loc=energia(7)
+ eello_turn3=energia(8)
+ eello_turn4=energia(9)
+ eturn6=energia(10)
+ ebe=energia(11)
+ escloc=energia(12)
+ etors=energia(13)
+ etors_d=energia(14)
+ ehpb=energia(15)
+ edihcnstr=energia(19)
+ estr=energia(17)
+ Uconst=energia(20)
+ esccor=energia(21)
+ edfadis=energia(24)
+ edfator=energia(25)
+ edfanei=energia(26)
+ edfabet=energia(27)
+#ifdef SPLITELE
+ etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
+ & +wang*ebe+wtor*etors+wscloc*escloc
+ & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
+ & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
+ & +wbond*estr+Uconst+wsccor*esccor
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+#else
+ etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
+ & +wang*ebe+wtor*etors+wscloc*escloc
+ & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
+ & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
+ & +wbond*estr+Uconst+wsccor*esccor
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+
+#endif
+ energia(0)=etot
+c detecting NaNQ
+#ifdef ISNAN
+#ifdef AIX
+ if (isnan(etot).ne.0) energia(0)=1.0d+99
+#else
+ if (isnan(etot)) energia(0)=1.0d+99
+#endif
+#else
+ i=0
+#ifdef WINPGI
+ idumm=proc_proc(etot,i)
+#else
+ call proc_proc(etot,i)
+#endif
+ if(i.eq.1)energia(0)=1.0d+99
+#endif
+#ifdef MPI
+ endif
+#endif
+ return
+ end
+c-------------------------------------------------------------------------------
+ subroutine sum_gradient
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifndef ISNAN
+ external proc_proc
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+#endif
+#ifdef MPI
+ include 'mpif.h'
+ double precision gradbufc(3,maxres),gradbufx(3,maxres),
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+#else
+ double precision gradbufc(3,maxres),gradbufx(3,maxres),
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TIME1'
+ include 'COMMON.MAXGRAD'
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+#ifdef DEBUG
+ write (iout,*) "sum_gradient gvdwc, gvdwx"
+ do i=1,nres
+ write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
+ & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
+ & (gvdwcT(j,i),j=1,3)
+ enddo
+ call flush(iout)
+#endif
+#ifdef MPI
+C FG slaves call the following matching MPI_Bcast in ERGASTULUM
+ if (nfgtasks.gt.1 .and. fg_rank.eq.0)
+ & call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+C
+C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
+C in virtual-bond-vector coordinates
+C
+#ifdef DEBUG
+c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
+c do i=1,nres-1
+c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
+c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
+c enddo
+c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
+c do i=1,nres-1
+c write (iout,'(i5,3f10.5,2x,f10.5)')
+c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
+c enddo
+ write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
+ do i=1,nres
+ write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
+ & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
+ & g_corr5_loc(i)
+ enddo
+ call flush(iout)
+#endif
+#ifdef SPLITELE
+#ifdef TSCSC
+ do i=1,nct
+ do j=1,3
+ gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
+ & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
+ & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
+ enddo
+ enddo
+#else
+ do i=1,nct
+ do j=1,3
+ gradbufc(j,i)=wsc*gvdwc(j,i)+
+ & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
+ & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
+ enddo
+ enddo
+#endif
+#else
+ do i=1,nct
+ do j=1,3
+ gradbufc(j,i)=wsc*gvdwc(j,i)+
+ & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
+ & welec*gelc_long(j,i)+
+ & wbond*gradb(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
+
+ enddo
+ enddo
+#endif
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ time00=MPI_Wtime()
+#ifdef DEBUG
+ write (iout,*) "gradbufc before allreduce"
+ do i=1,nres
+ write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
+ enddo
+ call flush(iout)
+#endif
+ call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+ time_reduce=time_reduce+MPI_Wtime()-time00
+#ifdef DEBUG
+ write (iout,*) "gradbufc_sum after allreduce"
+ do i=1,nres
+ write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
+ enddo
+ call flush(iout)
+#endif
+#ifdef TIMING
+ time_allreduce=time_allreduce+MPI_Wtime()-time00
+#endif
+ do i=nnt,nres
+ do k=1,3
+ gradbufc(k,i)=0.0d0
+ enddo
+ enddo
+ do i=igrad_start,igrad_end
+ do j=jgrad_start(i),jgrad_end(i)
+ do k=1,3
+ gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
+ enddo
+ enddo
+ enddo
+ else
+#endif
+#ifdef DEBUG
+ write (iout,*) "gradbufc"
+ do i=1,nres
+ write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
+ enddo
+ call flush(iout)
+#endif
+ do i=nnt,nres-1
+ do k=1,3
+ gradbufc(k,i)=0.0d0
+ enddo
+ do j=i+1,nres
+ do k=1,3
+ gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
+ enddo
+ enddo
+ enddo
+#ifdef MPI
+ endif
+#endif
+ do k=1,3
+ gradbufc(k,nres)=0.0d0
+ enddo
+ do i=1,nct
+ do j=1,3
+#ifdef SPLITELE
+ gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
+ & wel_loc*gel_loc(j,i)+
+ & 0.5d0*(wscp*gvdwc_scpp(j,i)+
+ & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i))+
+ & wbond*gradb(j,i)+
+ & wcorr*gradcorr(j,i)+
+ & wturn3*gcorr3_turn(j,i)+
+ & wturn4*gcorr4_turn(j,i)+
+ & wcorr5*gradcorr5(j,i)+
+ & wcorr6*gradcorr6(j,i)+
+ & wturn6*gcorr6_turn(j,i)+
+ & wsccor*gsccorc(j,i)
+ & +wscloc*gscloc(j,i)
+#else
+ gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
+ & wel_loc*gel_loc(j,i)+
+ & 0.5d0*(wscp*gvdwc_scpp(j,i)+
+ & welec*gelc_long(j,i)
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i))+
+ & wbond*gradb(j,i)+
+ & wcorr*gradcorr(j,i)+
+ & wturn3*gcorr3_turn(j,i)+
+ & wturn4*gcorr4_turn(j,i)+
+ & wcorr5*gradcorr5(j,i)+
+ & wcorr6*gradcorr6(j,i)+
+ & wturn6*gcorr6_turn(j,i)+
+ & wsccor*gsccorc(j,i)
+ & +wscloc*gscloc(j,i)
+#endif
+#ifdef TSCSC
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
+ & wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*gsccorx(j,i)
+ & +wscloc*gsclocx(j,i)
+#else
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*gsccorx(j,i)
+ & +wscloc*gsclocx(j,i)
+#endif
+ enddo
+ enddo
+#ifdef DEBUG
+ write (iout,*) "gloc before adding corr"
+ do i=1,4*nres
+ write (iout,*) i,gloc(i,icg)
+ enddo
+#endif
+ do i=1,nres-3
+ gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i)
+ & +wcorr5*g_corr5_loc(i)
+ & +wcorr6*g_corr6_loc(i)
+ & +wturn4*gel_loc_turn4(i)
+ & +wturn3*gel_loc_turn3(i)
+ & +wturn6*gel_loc_turn6(i)
+ & +wel_loc*gel_loc_loc(i)
+ & +wsccor*gsccor_loc(i)
+ enddo
+#ifdef DEBUG
+ write (iout,*) "gloc after adding corr"
+ do i=1,4*nres
+ write (iout,*) i,gloc(i,icg)
+ enddo
+#endif
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ do j=1,3
+ do i=1,nres
+ gradbufc(j,i)=gradc(j,i,icg)
+ gradbufx(j,i)=gradx(j,i,icg)
+ enddo
+ enddo
+ do i=1,4*nres
+ glocbuf(i)=gloc(i,icg)
+ enddo
+ time00=MPI_Wtime()
+ call MPI_Barrier(FG_COMM,IERR)
+ time_barrier_g=time_barrier_g+MPI_Wtime()-time00
+ time00=MPI_Wtime()
+ call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ time_reduce=time_reduce+MPI_Wtime()-time00
+#ifdef DEBUG
+ write (iout,*) "gloc after reduce"
+ do i=1,4*nres
+ write (iout,*) i,gloc(i,icg)
+ enddo
+#endif
+ endif
+#endif
+ if (gnorm_check) then
+c
+c Compute the maximum elements of the gradient
+c
+ gvdwc_max=0.0d0
+ gvdwc_scp_max=0.0d0
+ gelc_max=0.0d0
+ gvdwpp_max=0.0d0
+ gradb_max=0.0d0
+ ghpbc_max=0.0d0
+ gradcorr_max=0.0d0
+ gel_loc_max=0.0d0
+ gcorr3_turn_max=0.0d0
+ gcorr4_turn_max=0.0d0
+ gradcorr5_max=0.0d0
+ gradcorr6_max=0.0d0
+ gcorr6_turn_max=0.0d0
+ gsccorc_max=0.0d0
+ gscloc_max=0.0d0
+ gvdwx_max=0.0d0
+ gradx_scp_max=0.0d0
+ ghpbx_max=0.0d0
+ gradxorr_max=0.0d0
+ gsccorx_max=0.0d0
+ gsclocx_max=0.0d0
+ do i=1,nct
+ gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
+ if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#ifdef TSCSC
+ gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
+ if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#endif
+ gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
+ if (gvdwc_scp_norm.gt.gvdwc_scp_max)
+ & gvdwc_scp_max=gvdwc_scp_norm
+ gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
+ if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
+ gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
+ if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
+ gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
+ if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
+ ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
+ if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
+ gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
+ if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
+ gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
+ if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
+ gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),
+ & gcorr3_turn(1,i)))
+ if (gcorr3_turn_norm.gt.gcorr3_turn_max)
+ & gcorr3_turn_max=gcorr3_turn_norm
+ gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),
+ & gcorr4_turn(1,i)))
+ if (gcorr4_turn_norm.gt.gcorr4_turn_max)
+ & gcorr4_turn_max=gcorr4_turn_norm
+ gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
+ if (gradcorr5_norm.gt.gradcorr5_max)
+ & gradcorr5_max=gradcorr5_norm
+ gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
+ if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
+ gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),
+ & gcorr6_turn(1,i)))
+ if (gcorr6_turn_norm.gt.gcorr6_turn_max)
+ & gcorr6_turn_max=gcorr6_turn_norm
+ gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
+ if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
+ gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
+ if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
+ gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
+ if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#ifdef TSCSC
+ gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
+ if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#endif
+ gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
+ if (gradx_scp_norm.gt.gradx_scp_max)
+ & gradx_scp_max=gradx_scp_norm
+ ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
+ if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
+ gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
+ if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
+ gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
+ if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
+ gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
+ if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
+ enddo
+ if (gradout) then
+#ifdef AIX
+ open(istat,file=statname,position="append")
+#else
+ open(istat,file=statname,access="append")
+#endif
+ write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,
+ & gelc_max,gvdwpp_max,gradb_max,ghpbc_max,
+ & gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,
+ & gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,
+ & gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,
+ & gsccorx_max,gsclocx_max
+ close(istat)
+ if (gvdwc_max.gt.1.0d4) then
+ write (iout,*) "gvdwc gvdwx gradb gradbx"
+ do i=nnt,nct
+ write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),
+ & gradb(j,i),gradbx(j,i),j=1,3)
+ enddo
+ call pdbout(0.0d0,'cipiszcze',iout)
+ call flush(iout)
+ endif
+ endif
+ endif
+#ifdef DEBUG
+ write (iout,*) "gradc gradx gloc"
+ do i=1,nres
+ write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)')
+ & i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
+ enddo
+#endif
+#ifdef TIMING
+ time_sumgradient=time_sumgradient+MPI_Wtime()-time01
+#endif
+ return
+ end
+c-------------------------------------------------------------------------------
+ subroutine rescale_weights(t_bath)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ double precision kfac /2.4d0/
+ double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
+c facT=temp0/t_bath
+c facT=2*temp0/(t_bath+temp0)
+ if (rescale_mode.eq.0) then
+ facT=1.0d0
+ facT2=1.0d0
+ facT3=1.0d0
+ facT4=1.0d0
+ facT5=1.0d0
+ else if (rescale_mode.eq.1) then
+ facT=kfac/(kfac-1.0d0+t_bath/temp0)
+ facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
+ facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
+ facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
+ facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
+ else if (rescale_mode.eq.2) then
+ x=t_bath/temp0
+ x2=x*x
+ x3=x2*x
+ x4=x3*x
+ x5=x4*x
+ facT=licznik/dlog(dexp(x)+dexp(-x))
+ facT2=licznik/dlog(dexp(x2)+dexp(-x2))
+ facT3=licznik/dlog(dexp(x3)+dexp(-x3))
+ facT4=licznik/dlog(dexp(x4)+dexp(-x4))
+ facT5=licznik/dlog(dexp(x5)+dexp(-x5))
+ else
+ write (iout,*) "Wrong RESCALE_MODE",rescale_mode
+ write (*,*) "Wrong RESCALE_MODE",rescale_mode
+#ifdef MPI
+ call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+#endif
+ stop 555
+ endif
+ welec=weights(3)*fact
+ wcorr=weights(4)*fact3
+ wcorr5=weights(5)*fact4
+ wcorr6=weights(6)*fact5
+ wel_loc=weights(7)*fact2
+ wturn3=weights(8)*fact2
+ wturn4=weights(9)*fact3
+ wturn6=weights(10)*fact5
+ wtor=weights(13)*fact
+ wtor_d=weights(14)*fact2
+ wsccor=weights(21)*fact
+#ifdef TSCSC
+c wsct=t_bath/temp0
+ wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
+#endif
+ return
+ end
+C------------------------------------------------------------------------
+ subroutine enerprint(energia)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.MD_'
+ double precision energia(0:n_ene)
+ etot=energia(0)
+#ifdef TSCSC
+ evdw=energia(22)+wsct*energia(23)
+#else
+ evdw=energia(1)
+#endif
+ evdw2=energia(2)
+#ifdef SCP14
+ evdw2=energia(2)+energia(18)
+#else
+ evdw2=energia(2)
+#endif
+ ees=energia(3)
+#ifdef SPLITELE
+ evdw1=energia(16)
+#endif
+ ecorr=energia(4)
+ ecorr5=energia(5)
+ ecorr6=energia(6)
+ eel_loc=energia(7)
+ eello_turn3=energia(8)
+ eello_turn4=energia(9)
+ eello_turn6=energia(10)
+ ebe=energia(11)
+ escloc=energia(12)
+ etors=energia(13)
+ etors_d=energia(14)
+ ehpb=energia(15)
+ edihcnstr=energia(19)
+ estr=energia(17)
+ Uconst=energia(20)
+ esccor=energia(21)
+C Juyong
+ edfadis = energia(24)
+ edfator = energia(25)
+ edfanei = energia(26)
+ edfabet = energia(27)
+C
+#ifdef SPLITELE
+ write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
+ & estr,wbond,ebe,wang,
+ & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
+ & ecorr,wcorr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
+ & edihcnstr,ebr*nss,
+ & Uconst,edfadis,edfator,edfanei,edfabet,etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
+ & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & ' (SS bridges & dist. cnstr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'UCONST= ',1pE16.6,' (Constraint energy)'/
+ & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+#else
+ write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
+ & estr,wbond,ebe,wang,
+ & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
+ & ecorr,wcorr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
+ & ebr*nss,
+ & Uconst,edfadis,edfator,edfanei,edfabet,etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & ' (SS bridges & dist. cnstr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'UCONST=',1pE16.6,' (Constraint energy)'/
+ & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+#endif
+ return
+ end
+C-----------------------------------------------------------------------
+ subroutine elj(evdw,evdw_p,evdw_m)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJ potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (accur=1.0d-10)
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.TORSION'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ dimension gg(3)
+c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C Change 12/1/95
+ num_conti=0
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
+cd & 'iend=',iend(i,iint)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=itype(j)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+C Change 12/1/95 to calculate four-body interactions
+ rij=xj*xj+yj*yj+zj*zj
+ rrij=1.0D0/rij
+c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
+ eps0ij=eps(itypi,itypj)
+ fac=rrij**expon2
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=e1+e2
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ evdw_p=evdw_p+evdwij
+ else
+ evdw_m=evdw_m+evdwij
+ endif
+#else
+ evdw=evdw+evdwij
+#endif
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-rrij*(e1+evdwij)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0.0d0) then
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ gvdwc(k,i)=gvdwc(k,i)-gg(k)
+ gvdwc(k,j)=gvdwc(k,j)+gg(k)
+ enddo
+ else
+ do k=1,3
+ gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
+ gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
+ gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
+ gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
+ enddo
+ endif
+#else
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ gvdwc(k,i)=gvdwc(k,i)-gg(k)
+ gvdwc(k,j)=gvdwc(k,j)+gg(k)
+ enddo
+#endif
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+C
+C 12/1/95, revised on 5/20/97
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+C
+C Uncomment next line, if the correlation interactions include EVDW explicitly.
+c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
+C Uncomment next line, if the correlation interactions are contact function only
+ if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
+ rij=dsqrt(rij)
+ sigij=sigma(itypi,itypj)
+ r0ij=rs0(itypi,itypj)
+C
+C Check whether the SC's are not too far to make a contact.
+C
+ rcut=1.5d0*r0ij
+ call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
+C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
+C
+ if (fcont.gt.0.0D0) then
+C If the SC-SC distance if close to sigma, apply spline.
+cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
+cAdam & fcont1,fprimcont1)
+cAdam fcont1=1.0d0-fcont1
+cAdam if (fcont1.gt.0.0d0) then
+cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
+cAdam fcont=fcont*fcont1
+cAdam endif
+C Uncomment following 4 lines to have the geometric average of the epsilon0's
+cga eps0ij=1.0d0/dsqrt(eps0ij)
+cga do k=1,3
+cga gg(k)=gg(k)*eps0ij
+cga enddo
+cga eps0ij=-evdwij*eps0ij
+C Uncomment for AL's type of SC correlation interactions.
+cadam eps0ij=-evdwij
+ num_conti=num_conti+1
+ jcont(num_conti,i)=j
+ facont(num_conti,i)=fcont*eps0ij
+ fprimcont=eps0ij*fprimcont/rij
+ fcont=expon*fcont
+cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
+cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
+cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
+C Uncomment following 3 lines for Skolnick's type of SC correlation.
+ gacont(1,num_conti,i)=-fprimcont*xj
+ gacont(2,num_conti,i)=-fprimcont*yj
+ gacont(3,num_conti,i)=-fprimcont*zj
+cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
+cd write (iout,'(2i3,3f10.5)')
+cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
+ endif
+ endif
+ enddo ! j
+ enddo ! iint
+C Change 12/1/95
+ num_cont(i)=num_conti
+ enddo ! i
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time, the factor of EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eljk(evdw,evdw_p,evdw_m)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJK potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ dimension gg(3)
+ logical scheck
+c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=itype(j)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ r_inv_ij=dsqrt(rrij)
+ rij=1.0D0/r_inv_ij
+ r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
+ fac=r_shift_inv**expon
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=e_augm+e1+e2
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
+cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ evdw_p=evdw_p+evdwij
+ else
+ evdw_m=evdw_m+evdwij
+ endif
+#else
+ evdw=evdw+evdwij
+#endif
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0.0d0) then
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ gvdwc(k,i)=gvdwc(k,i)-gg(k)
+ gvdwc(k,j)=gvdwc(k,j)+gg(k)
+ enddo
+ else
+ do k=1,3
+ gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
+ gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
+ gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
+ gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
+ enddo
+ endif
+#else
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ gvdwc(k,i)=gvdwc(k,i)-gg(k)
+ gvdwc(k,j)=gvdwc(k,j)+gg(k)
+ enddo
+#endif
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine ebp(evdw,evdw_p,evdw_m)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Berne-Pechukas potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+c double precision rrsave(maxdim)
+ logical lprn
+ evdw=0.0D0
+c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+c if (icall.eq.0) then
+c lprn=.true.
+c else
+ lprn=.false.
+c endif
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+c dsci_inv=dsc_inv(itypi)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=itype(j)
+c dscj_inv=dsc_inv(itypj)
+ dscj_inv=vbld_inv(j+nres)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+cd if (icall.eq.0) then
+cd rrsave(ind)=rrij
+cd else
+cd rrij=rrsave(ind)
+cd endif
+ rij=dsqrt(rrij)
+C Calculate the angle-dependent terms of energy & contributions to derivatives.
+ call sc_angular
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ fac=(rrij*sigsq)**expon2
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ evdw_p=evdw_p+evdwij
+ else
+ evdw_m=evdw_m+evdwij
+ endif
+#else
+ evdw=evdw+evdwij
+#endif
+ if (lprn) then
+ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
+cd & restyp(itypi),i,restyp(itypj),j,
+cd & epsi,sigm,chi1,chi2,chip1,chip2,
+cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
+cd & om1,om2,om12,1.0D0/dsqrt(rrij),
+cd & evdwij
+ endif
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)
+ sigder=fac/sigsq
+ fac=rrij*fac
+C Calculate radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate the angular part of the gradient and sum add the contributions
+C to the appropriate components of the Cartesian gradient.
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ call sc_grad
+ else
+ call sc_grad_T
+ endif
+#else
+ call sc_grad
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+c stop
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egb(evdw,evdw_p,evdw_m)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.CONTROL'
+ logical lprn
+ evdw=0.0D0
+ccccc energy_dec=.false.
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ evdw_p=0.0D0
+ evdw_m=0.0D0
+ lprn=.false.
+c if (icall.eq.0) lprn=.false.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+c dsci_inv=dsc_inv(itypi)
+ dsci_inv=vbld_inv(i+nres)
+c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
+c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=itype(j)
+c dscj_inv=dsc_inv(itypj)
+ dscj_inv=vbld_inv(j+nres)
+c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
+c & 1.0d0/vbld(j+nres)
+c write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
+ sig0ij=sigma(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
+c write (iout,*) "j",j," dc_norm",
+c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+sig0ij
+c for diagnostics; uncomment
+c rij_shift=1.2*sig0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+cd & restyp(itypi),i,restyp(itypj),j,
+cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
+c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
+ evdwij=evdwij*eps2rt*eps3rt
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ evdw_p=evdw_p+evdwij
+ else
+ evdw_m=evdw_m+evdwij
+ endif
+#else
+ evdw=evdw+evdwij
+#endif
+ if (lprn) then
+ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+ write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+ & restyp(itypi),i,restyp(itypj),j,
+ & epsi,sigm,chi1,chi2,chip1,chip2,
+ & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+ & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+ & evdwij
+ endif
+
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'evdw',i,j,evdwij
+
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac
+c fac=0.0d0
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ call sc_grad
+ else
+ call sc_grad_T
+ endif
+#else
+ call sc_grad
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+c write (iout,*) "Number of loop steps in EGB:",ind
+cccc energy_dec=.false.
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egbv(evdw,evdw_p,evdw_m)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne-Vorobjev potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+ logical lprn
+ evdw=0.0D0
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ lprn=.false.
+c if (icall.eq.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+c dsci_inv=dsc_inv(itypi)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=itype(j)
+c dscj_inv=dsc_inv(itypj)
+ dscj_inv=vbld_inv(j+nres)
+ sig0ij=sigma(itypi,itypj)
+ r0ij=r0(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+r0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ evdwij=evdwij*eps2rt*eps3rt
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ evdw_p=evdw_p+evdwij+e_augm
+ else
+ evdw_m=evdw_m+evdwij+e_augm
+ endif
+#else
+ evdw=evdw+evdwij+e_augm
+#endif
+ if (lprn) then
+ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+ write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+ & restyp(itypi),i,restyp(itypj),j,
+ & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
+ & chi1,chi2,chip1,chip2,
+ & eps1,eps2rt**2,eps3rt**2,
+ & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+ & evdwij+e_augm
+ endif
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac-2*expon*rrij*e_augm
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+#ifdef TSCSC
+ if (bb(itypi,itypj).gt.0) then
+ call sc_grad
+ else
+ call sc_grad_T
+ endif
+#else
+ call sc_grad
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ end
+C-----------------------------------------------------------------------------
+ subroutine sc_angular
+C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
+C om12. Called by ebp, egb, and egbv.
+ implicit none
+ include 'COMMON.CALC'
+ include 'COMMON.IOUNITS'
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ chiom12=chi12*om12
+C Calculate eps1(om12) and its derivative in om12
+ faceps1=1.0D0-om12*chiom12
+ faceps1_inv=1.0D0/faceps1
+ eps1=dsqrt(faceps1_inv)
+C Following variable is eps1*deps1/dom12
+ eps1_om12=faceps1_inv*chiom12
+c diagnostics only
+c faceps1_inv=om12
+c eps1=om12
+c eps1_om12=1.0d0
+c write (iout,*) "om12",om12," eps1",eps1
+C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
+C and om12.
+ om1om2=om1*om2
+ chiom1=chi1*om1
+ chiom2=chi2*om2
+ facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+ sigsq=1.0D0-facsig*faceps1_inv
+ sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
+ sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
+ sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
+c diagnostics only
+c sigsq=1.0d0
+c sigsq_om1=0.0d0
+c sigsq_om2=0.0d0
+c sigsq_om12=0.0d0
+c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
+c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
+c & " eps1",eps1
+C Calculate eps2 and its derivatives in om1, om2, and om12.
+ chipom1=chip1*om1
+ chipom2=chip2*om2
+ chipom12=chip12*om12
+ facp=1.0D0-om12*chipom12
+ facp_inv=1.0D0/facp
+ facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
+c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
+c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
+C Following variable is the square root of eps2
+ eps2rt=1.0D0-facp1*facp_inv
+C Following three variables are the derivatives of the square root of eps
+C in om1, om2, and om12.
+ eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
+ eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
+ eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
+C Evaluate the "asymmetric" factor in the VDW constant, eps3
+ eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
+c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
+c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
+c & " eps2rt_om12",eps2rt_om12
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ return
+ end
+
+C----------------------------------------------------------------------------
+ subroutine sc_grad_T
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.CALC'
+ include 'COMMON.IOUNITS'
+ double precision dcosom1(3),dcosom2(3)
+ eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
+ eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
+ eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
+ & -2.0D0*alf12*eps3der+sigder*sigsq_om12
+c diagnostics only
+c eom1=0.0d0
+c eom2=0.0d0
+c eom12=evdwij*eps1_om12
+c end diagnostics
+c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
+c & " sigder",sigder
+c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
+c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ do k=1,3
+ gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+c write (iout,*) "gg",(gg(k),k=1,3)
+ do k=1,3
+ gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
+ & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
+ & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+ do l=1,3
+ gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
+ gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
+ enddo
+ return
+ end
+
+C----------------------------------------------------------------------------
+ subroutine sc_grad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.CALC'
+ include 'COMMON.IOUNITS'
+ double precision dcosom1(3),dcosom2(3)
+ eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
+ eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
+ eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
+ & -2.0D0*alf12*eps3der+sigder*sigsq_om12
+c diagnostics only
+c eom1=0.0d0
+c eom2=0.0d0
+c eom12=evdwij*eps1_om12
+c end diagnostics
+c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
+c & " sigder",sigder
+c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
+c write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ do k=1,3
+ gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+c write (iout,*) "gg",(gg(k),k=1,3)
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)
+ enddo
+ return
+ end
+C-----------------------------------------------------------------------
+ subroutine e_softsphere(evdw)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJ potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (accur=1.0d-10)
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.TORSION'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ dimension gg(3)
+cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
+ evdw=0.0D0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
+cd & 'iend=',iend(i,iint)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=itype(j)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ rij=xj*xj+yj*yj+zj*zj
+c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
+ r0ij=r0(itypi,itypj)
+ r0ijsq=r0ij*r0ij
+c print *,i,j,r0ij,dsqrt(rij)
+ if (rij.lt.r0ijsq) then
+ evdwij=0.25d0*(rij-r0ijsq)**2
+ fac=rij-r0ijsq
+ else
+ evdwij=0.0d0
+ fac=0.0d0
+ endif
+ evdw=evdw+evdwij
+C
+C Calculate the components of the gradient in DC and X
+C
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ gvdwc(k,i)=gvdwc(k,i)-gg(k)
+ gvdwc(k,j)=gvdwc(k,j)+gg(k)
+ enddo
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+ & eello_turn4)
+C
+C Soft-sphere potential of p-p interaction
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ dimension ggg(3)
+cd write(iout,*) 'In EELEC_soft_sphere'
+ ees=0.0D0
+ evdw1=0.0D0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ ind=0
+ do i=iatel_s,iatel_e
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ num_conti=0
+c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+ do j=ielstart(i),ielend(i)
+ ind=ind+1
+ iteli=itel(i)
+ itelj=itel(j)
+ if (j.eq.i+2 .and. itelj.eq.2) iteli=2
+ r0ij=rpp(iteli,itelj)
+ r0ijsq=r0ij*r0ij
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ xj=c(1,j)+0.5D0*dxj-xmedi
+ yj=c(2,j)+0.5D0*dyj-ymedi
+ zj=c(3,j)+0.5D0*dzj-zmedi
+ rij=xj*xj+yj*yj+zj*zj
+ if (rij.lt.r0ijsq) then
+ evdw1ij=0.25d0*(rij-r0ijsq)**2
+ fac=rij-r0ijsq
+ else
+ evdw1ij=0.0d0
+ fac=0.0d0
+ endif
+ evdw1=evdw1+evdw1ij
+C
+C Calculate contributions to the Cartesian gradient.
+C
+ ggg(1)=fac*xj
+ ggg(2)=fac*yj
+ ggg(3)=fac*zj
+ do k=1,3
+ gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
+ gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+ enddo ! j
+ enddo ! i
+cgrad do i=nnt,nct-1
+cgrad do k=1,3
+cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
+cgrad enddo
+cgrad do j=i+1,nct-1
+cgrad do k=1,3
+cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
+cgrad enddo
+cgrad enddo
+cgrad enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine vec_and_deriv
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
+C Compute the local reference systems. For reference system (i), the
+C X-axis points from CA(i) to CA(i+1), the Y axis is in the
+C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
+#ifdef PARVEC
+ do i=ivec_start,ivec_end
+#else
+ do i=1,nres-1
+#endif
+ if (i.eq.nres-1) then
+C Case of the last full residue
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
+ costh=dcos(pi-theta(nres))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i-1)
+ uzder(3,1,1)= dc_norm(2,i-1)
+ uzder(1,2,1)= dc_norm(3,i-1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i-1)
+ uzder(1,3,1)=-dc_norm(2,i-1)
+ uzder(2,3,1)= dc_norm(1,i-1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
+ enddo
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i-1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ else
+C Other residues
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
+ costh=dcos(pi-theta(i+2))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i+1)
+ uzder(3,1,1)= dc_norm(2,i+1)
+ uzder(1,2,1)= dc_norm(3,i+1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i+1)
+ uzder(1,3,1)=-dc_norm(2,i+1)
+ uzder(2,3,1)= dc_norm(1,i+1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
+ enddo
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i+1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ enddo
+ do i=1,nres-1
+ vbld_inv_temp(1)=vbld_inv(i+1)
+ if (i.lt.nres-1) then
+ vbld_inv_temp(2)=vbld_inv(i+2)
+ else
+ vbld_inv_temp(2)=vbld_inv(i)
+ endif
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
+ uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+#if defined(PARVEC) && defined(MPI)
+ if (nfgtasks1.gt.1) then
+ time00=MPI_Wtime()
+c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
+c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
+c & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
+ call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(uygrad(1,1,1,ivec_start),
+ & ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),
+ & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
+ call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),
+ & ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),
+ & ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
+ time_gather=time_gather+MPI_Wtime()-time00
+ endif
+c if (fg_rank.eq.0) then
+c write (iout,*) "Arrays UY and UZ"
+c do i=1,nres-1
+c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
+c & (uz(k,i),k=1,3)
+c enddo
+c endif
+#endif
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine check_vecgrad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
+ dimension uyt(3,maxres),uzt(3,maxres)
+ dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
+ double precision delta /1.0d-7/
+ call vec_and_deriv
+cd do i=1,nres
+crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
+crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
+crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
+cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
+cd & (dc_norm(if90,i),if90=1,3)
+cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
+cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
+cd write(iout,'(a)')
+cd enddo
+ do i=1,nres
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygradt(l,k,j,i)=uygrad(l,k,j,i)
+ uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ call vec_and_deriv
+ do i=1,nres
+ do j=1,3
+ uyt(j,i)=uy(j,i)
+ uzt(j,i)=uz(j,i)
+ enddo
+ enddo
+ do i=1,nres
+cd write (iout,*) 'i=',i
+ do k=1,3
+ erij(k)=dc_norm(k,i)
+ enddo
+ do j=1,3
+ do k=1,3
+ dc_norm(k,i)=erij(k)
+ enddo
+ dc_norm(j,i)=dc_norm(j,i)+delta
+c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
+c do k=1,3
+c dc_norm(k,i)=dc_norm(k,i)/fac
+c enddo
+c write (iout,*) (dc_norm(k,i),k=1,3)
+c write (iout,*) (erij(k),k=1,3)
+ call vec_and_deriv
+ do k=1,3
+ uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
+ uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
+ uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
+ uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
+ enddo
+c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
+c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
+ enddo
+ do k=1,3
+ dc_norm(k,i)=erij(k)
+ enddo
+cd do k=1,3
+cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
+cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
+cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
+cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
+cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
+cd write (iout,'(a)')
+cd enddo
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine set_matrices
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer IERR
+ integer status(MPI_STATUS_SIZE)
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ double precision auxvec(2),auxmat(2,2)
+C
+C Compute the virtual-bond-torsional-angle dependent quantities needed
+C to calculate the el-loc multibody terms of various order.
+C
+#ifdef PARMAT
+ do i=ivec_start+2,ivec_end+2
+#else
+ do i=3,nres+1
+#endif
+ if (i .lt. nres+1) then
+ sin1=dsin(phi(i))
+ cos1=dcos(phi(i))
+ sintab(i-2)=sin1
+ costab(i-2)=cos1
+ obrot(1,i-2)=cos1
+ obrot(2,i-2)=sin1
+ sin2=dsin(2*phi(i))
+ cos2=dcos(2*phi(i))
+ sintab2(i-2)=sin2
+ costab2(i-2)=cos2
+ obrot2(1,i-2)=cos2
+ obrot2(2,i-2)=sin2
+ Ug(1,1,i-2)=-cos1
+ Ug(1,2,i-2)=-sin1
+ Ug(2,1,i-2)=-sin1
+ Ug(2,2,i-2)= cos1
+ Ug2(1,1,i-2)=-cos2
+ Ug2(1,2,i-2)=-sin2
+ Ug2(2,1,i-2)=-sin2
+ Ug2(2,2,i-2)= cos2
+ else
+ costab(i-2)=1.0d0
+ sintab(i-2)=0.0d0
+ obrot(1,i-2)=1.0d0
+ obrot(2,i-2)=0.0d0
+ obrot2(1,i-2)=0.0d0
+ obrot2(2,i-2)=0.0d0
+ Ug(1,1,i-2)=1.0d0
+ Ug(1,2,i-2)=0.0d0
+ Ug(2,1,i-2)=0.0d0
+ Ug(2,2,i-2)=1.0d0
+ Ug2(1,1,i-2)=0.0d0
+ Ug2(1,2,i-2)=0.0d0
+ Ug2(2,1,i-2)=0.0d0
+ Ug2(2,2,i-2)=0.0d0
+ endif
+ if (i .gt. 3 .and. i .lt. nres+1) then
+ obrot_der(1,i-2)=-sin1
+ obrot_der(2,i-2)= cos1
+ Ugder(1,1,i-2)= sin1
+ Ugder(1,2,i-2)=-cos1
+ Ugder(2,1,i-2)=-cos1
+ Ugder(2,2,i-2)=-sin1
+ dwacos2=cos2+cos2
+ dwasin2=sin2+sin2
+ obrot2_der(1,i-2)=-dwasin2
+ obrot2_der(2,i-2)= dwacos2
+ Ug2der(1,1,i-2)= dwasin2
+ Ug2der(1,2,i-2)=-dwacos2
+ Ug2der(2,1,i-2)=-dwacos2
+ Ug2der(2,2,i-2)=-dwasin2
+ else
+ obrot_der(1,i-2)=0.0d0
+ obrot_der(2,i-2)=0.0d0
+ Ugder(1,1,i-2)=0.0d0
+ Ugder(1,2,i-2)=0.0d0
+ Ugder(2,1,i-2)=0.0d0
+ Ugder(2,2,i-2)=0.0d0
+ obrot2_der(1,i-2)=0.0d0
+ obrot2_der(2,i-2)=0.0d0
+ Ug2der(1,1,i-2)=0.0d0
+ Ug2der(1,2,i-2)=0.0d0
+ Ug2der(2,1,i-2)=0.0d0
+ Ug2der(2,2,i-2)=0.0d0
+ endif
+c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itortyp(itype(i-2))
+ else
+ iti=ntortyp+1
+ endif
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
+cd write (iout,*) '*******i',i,' iti1',iti
+cd write (iout,*) 'b1',b1(:,iti)
+cd write (iout,*) 'b2',b2(:,iti)
+cd write (iout,*) 'Ug',Ug(:,:,i-2)
+c if (i .gt. iatel_s+2) then
+ if (i .gt. nnt+2) then
+ call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
+ call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
+ & then
+ call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
+ call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
+ call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
+ call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
+ call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
+ endif
+ else
+ do k=1,2
+ Ub2(k,i-2)=0.0d0
+ Ctobr(k,i-2)=0.0d0
+ Dtobr2(k,i-2)=0.0d0
+ do l=1,2
+ EUg(l,k,i-2)=0.0d0
+ CUg(l,k,i-2)=0.0d0
+ DUg(l,k,i-2)=0.0d0
+ DtUg2(l,k,i-2)=0.0d0
+ enddo
+ enddo
+ endif
+ call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
+ call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
+ do k=1,2
+ muder(k,i-2)=Ub2der(k,i-2)
+ enddo
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
+ do k=1,2
+ mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
+ enddo
+cd write (iout,*) 'mu ',mu(:,i-2)
+cd write (iout,*) 'mu1',mu1(:,i-2)
+cd write (iout,*) 'mu2',mu2(:,i-2)
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
+ & then
+ call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
+ call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
+ call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
+ call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
+ call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
+C Vectors and matrices dependent on a single virtual-bond dihedral.
+ call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
+ call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
+ call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
+ call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
+ call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
+ call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
+ call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
+ call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
+ call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
+ endif
+ enddo
+C Matrices dependent on two consecutive virtual-bond dihedrals.
+C The order of matrices is from left to right.
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
+ &then
+c do i=max0(ivec_start,2),ivec_end
+ do i=2,nres-1
+ call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
+ call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
+ call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
+ call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
+ call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
+ call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
+ enddo
+ endif
+#if defined(MPI) && defined(PARMAT)
+#ifdef DEBUG
+c if (fg_rank.eq.0) then
+ write (iout,*) "Arrays UG and UGDER before GATHER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & ((ug(l,k,i),l=1,2),k=1,2),
+ & ((ugder(l,k,i),l=1,2),k=1,2)
+ enddo
+ write (iout,*) "Arrays UG2 and UG2DER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & ((ug2(l,k,i),l=1,2),k=1,2),
+ & ((ug2der(l,k,i),l=1,2),k=1,2)
+ enddo
+ write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
+ & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
+ enddo
+ write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & costab(i),sintab(i),costab2(i),sintab2(i)
+ enddo
+ write (iout,*) "Array MUDER"
+ do i=1,nres-1
+ write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
+ enddo
+c endif
+#endif
+ if (nfgtasks.gt.1) then
+ time00=MPI_Wtime()
+c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
+c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
+c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
+#ifdef MATGATHER
+ call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+ call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+ call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+ call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
+ & then
+ call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Dtug2der(1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),
+ & MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,
+ & FG_COMM1,IERR)
+ call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
+ & MPI_MAT2,FG_COMM1,IERR)
+ call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
+ & MPI_MAT2,FG_COMM1,IERR)
+ endif
+#else
+c Passes matrix info through the ring
+ isend=fg_rank1
+ irecv=fg_rank1-1
+ if (irecv.lt.0) irecv=nfgtasks1-1
+ iprev=irecv
+ inext=fg_rank1+1
+ if (inext.ge.nfgtasks1) inext=0
+ do i=1,nfgtasks1-1
+c write (iout,*) "isend",isend," irecv",irecv
+c call flush(iout)
+ lensend=lentyp(isend)
+ lenrecv=lentyp(irecv)
+c write (iout,*) "lensend",lensend," lenrecv",lenrecv
+c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
+c & MPI_ROTAT1(lensend),inext,2200+isend,
+c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
+c & iprev,2200+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather ROTAT1"
+c call flush(iout)
+c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
+c & MPI_ROTAT2(lensend),inext,3300+isend,
+c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
+c & iprev,3300+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather ROTAT2"
+c call flush(iout)
+ call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,
+ & MPI_ROTAT_OLD(lensend),inext,4400+isend,
+ & costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),
+ & iprev,4400+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather ROTAT_OLD"
+c call flush(iout)
+ call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,
+ & MPI_PRECOMP11(lensend),inext,5500+isend,
+ & mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),
+ & iprev,5500+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather PRECOMP11"
+c call flush(iout)
+ call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,
+ & MPI_PRECOMP12(lensend),inext,6600+isend,
+ & Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),
+ & iprev,6600+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather PRECOMP12"
+c call flush(iout)
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
+ & then
+ call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
+ & MPI_ROTAT2(lensend),inext,7700+isend,
+ & ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
+ & iprev,7700+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather PRECOMP21"
+c call flush(iout)
+ call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,
+ & MPI_PRECOMP22(lensend),inext,8800+isend,
+ & EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),
+ & iprev,8800+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather PRECOMP22"
+c call flush(iout)
+ call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,
+ & MPI_PRECOMP23(lensend),inext,9900+isend,
+ & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
+ & MPI_PRECOMP23(lenrecv),
+ & iprev,9900+irecv,FG_COMM,status,IERR)
+c write (iout,*) "Gather PRECOMP23"
+c call flush(iout)
+ endif
+ isend=irecv
+ irecv=irecv-1
+ if (irecv.lt.0) irecv=nfgtasks1-1
+ enddo
+#endif
+ time_gather=time_gather+MPI_Wtime()-time00
+ endif
+#ifdef DEBUG
+c if (fg_rank.eq.0) then
+ write (iout,*) "Arrays UG and UGDER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & ((ug(l,k,i),l=1,2),k=1,2),
+ & ((ugder(l,k,i),l=1,2),k=1,2)
+ enddo
+ write (iout,*) "Arrays UG2 and UG2DER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & ((ug2(l,k,i),l=1,2),k=1,2),
+ & ((ug2der(l,k,i),l=1,2),k=1,2)
+ enddo
+ write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),
+ & (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
+ enddo
+ write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
+ do i=1,nres-1
+ write (iout,'(i5,4f10.5,5x,4f10.5)') i,
+ & costab(i),sintab(i),costab2(i),sintab2(i)
+ enddo
+ write (iout,*) "Array MUDER"
+ do i=1,nres-1
+ write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
+ enddo
+c endif
+#endif
+#endif
+cd do i=1,nres
+cd iti = itortyp(itype(i))
+cd write (iout,*) i
+cd do j=1,2
+cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
+cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
+cd enddo
+cd enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C
+C This subroutine calculates the average interaction energy and its gradient
+C in the virtual-bond vectors between non-adjacent peptide groups, based on
+C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
+C The potential depends both on the distance of peptide-group centers and on
+C the orientation of the CA-CA virtual bonds.
+C
+ implicit real*8 (a-h,o-z)
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TIME1'
+ dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
+ double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
+#ifdef MOMENT
+ double precision scal_el /1.0d0/
+#else
+ double precision scal_el /0.5d0/
+#endif
+C 12/13/98
+C 13-go grudnia roku pamietnego...
+ double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
+ & 0.0d0,1.0d0,0.0d0,
+ & 0.0d0,0.0d0,1.0d0/
+cd write(iout,*) 'In EELEC'
+cd do i=1,nloctyp
+cd write(iout,*) 'Type',i
+cd write(iout,*) 'B1',B1(:,i)
+cd write(iout,*) 'B2',B2(:,i)
+cd write(iout,*) 'CC',CC(:,:,i)
+cd write(iout,*) 'DD',DD(:,:,i)
+cd write(iout,*) 'EE',EE(:,:,i)
+cd enddo
+cd call check_vecgrad
+cd stop
+ if (icheckgrad.eq.1) then
+ do i=1,nres-1
+ fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
+ do k=1,3
+ dc_norm(k,i)=dc(k,i)*fac
+ enddo
+c write (iout,*) 'i',i,' fac',fac
+ enddo
+ endif
+ if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
+ & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+c call vec_and_deriv
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+ call set_matrices
+#ifdef TIMING
+ time_mat=time_mat+MPI_Wtime()-time01
+#endif
+ endif
+cd do i=1,nres-1
+cd write (iout,*) 'i=',i
+cd do k=1,3
+cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
+cd enddo
+cd do k=1,3
+cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
+cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
+cd enddo
+cd enddo
+ t_eelecij=0.0d0
+ ees=0.0D0
+ evdw1=0.0D0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ ind=0
+ do i=1,nres
+ num_cont_hb(i)=0
+ enddo
+cd print '(a)','Enter EELEC'
+cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
+ do i=1,nres
+ gel_loc_loc(i)=0.0d0
+ gcorr_loc(i)=0.0d0
+ enddo
+c
+c
+c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
+C
+C Loop over i,i+2 and i,i+3 pairs of the peptide groups
+C
+ do i=iturn3_start,iturn3_end
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ num_conti=0
+ call eelecij(i,i+2,ees,evdw1,eel_loc)
+ if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+ num_cont_hb(i)=num_conti
+ enddo
+ do i=iturn4_start,iturn4_end
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ num_conti=num_cont_hb(i)
+ call eelecij(i,i+3,ees,evdw1,eel_loc)
+ if (wturn4.gt.0.0d0) call eturn4(i,eello_turn4)
+ num_cont_hb(i)=num_conti
+ enddo ! i
+c
+c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
+c
+ do i=iatel_s,iatel_e
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+ num_conti=num_cont_hb(i)
+ do j=ielstart(i),ielend(i)
+ call eelecij(i,j,ees,evdw1,eel_loc)
+ enddo ! j
+ num_cont_hb(i)=num_conti
+ enddo ! i
+c write (iout,*) "Number of loop steps in EELEC:",ind
+cd do i=1,nres
+cd write (iout,'(i3,3f10.5,5x,3f10.5)')
+cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
+cd enddo
+c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
+ccc eel_loc=eel_loc+eello_turn3
+cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine eelecij(i,j,ees,evdw1,eel_loc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TIME1'
+ dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
+ double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
+#ifdef MOMENT
+ double precision scal_el /1.0d0/
+#else
+ double precision scal_el /0.5d0/
+#endif
+C 12/13/98
+C 13-go grudnia roku pamietnego...
+ double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
+ & 0.0d0,1.0d0,0.0d0,
+ & 0.0d0,0.0d0,1.0d0/
+c time00=MPI_Wtime()
+cd write (iout,*) "eelecij",i,j
+c ind=ind+1
+ iteli=itel(i)
+ itelj=itel(j)
+ if (j.eq.i+2 .and. itelj.eq.2) iteli=2
+ aaa=app(iteli,itelj)
+ bbb=bpp(iteli,itelj)
+ ael6i=ael6(iteli,itelj)
+ ael3i=ael3(iteli,itelj)
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ dx_normj=dc_norm(1,j)
+ dy_normj=dc_norm(2,j)
+ dz_normj=dc_norm(3,j)
+ xj=c(1,j)+0.5D0*dxj-xmedi
+ yj=c(2,j)+0.5D0*dyj-ymedi
+ zj=c(3,j)+0.5D0*dzj-zmedi
+ rij=xj*xj+yj*yj+zj*zj
+ rrmij=1.0D0/rij
+ rij=dsqrt(rij)
+ rmij=1.0D0/rij
+ r3ij=rrmij*rmij
+ r6ij=r3ij*r3ij
+ cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
+ cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
+ cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
+ fac=cosa-3.0D0*cosb*cosg
+ ev1=aaa*r6ij*r6ij
+c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
+ if (j.eq.i+2) ev1=scal_el*ev1
+ ev2=bbb*r6ij
+ fac3=ael6i*r6ij
+ fac4=ael3i*r3ij
+ evdwij=ev1+ev2
+ el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
+ el2=fac4*fac
+ eesij=el1+el2
+C 12/26/95 - for the evaluation of multi-body H-bonding interactions
+ ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
+ ees=ees+eesij
+ evdw1=evdw1+evdwij
+cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
+cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
+cd & xmedi,ymedi,zmedi,xj,yj,zj
+
+ if (energy_dec) then
+ write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+ write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
+ endif
+
+C
+C Calculate contributions to the Cartesian gradient.
+C
+#ifdef SPLITELE
+ facvdw=-6*rrmij*(ev1+evdwij)
+ facel=-3*rrmij*(el1+eesij)
+ fac1=fac
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ ggg(1)=facel*xj
+ ggg(2)=facel*yj
+ ggg(3)=facel*zj
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c gelc(k,j)=gelc(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ do k=1,3
+ gelc_long(k,j)=gelc_long(k,j)+ggg(k)
+ gelc_long(k,i)=gelc_long(k,i)-ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+ ggg(1)=facvdw*xj
+ ggg(2)=facvdw*yj
+ ggg(3)=facvdw*zj
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
+c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ do k=1,3
+ gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
+ gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+#else
+ facvdw=ev1+evdwij
+ facel=el1+eesij
+ fac1=fac
+ fac=-3*rrmij*(facvdw+facvdw+facel)
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ ggg(1)=fac*xj
+ ggg(2)=fac*yj
+ ggg(3)=fac*zj
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c gelc(k,j)=gelc(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ do k=1,3
+ gelc_long(k,j)=gelc(k,j)+ggg(k)
+ gelc_long(k,i)=gelc(k,i)-ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ ggg(1)=facvdw*xj
+ ggg(2)=facvdw*yj
+ ggg(3)=facvdw*zj
+ do k=1,3
+ gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
+ gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
+ enddo
+#endif
+*
+* Angular part
+*
+ ecosa=2.0D0*fac3*fac1+fac4
+ fac4=-3.0D0*fac4
+ fac3=-6.0D0*fac3
+ ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
+ ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
+cd & (dcosg(k),k=1,3)
+ do k=1,3
+ ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
+ enddo
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+c gelc(k,j)=gelc(k,j)+ghalf
+c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+c enddo
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+ do k=1,3
+ gelc(k,i)=gelc(k,i)
+ & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ gelc(k,j)=gelc(k,j)
+ & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ gelc_long(k,j)=gelc_long(k,j)+ggg(k)
+ gelc_long(k,i)=gelc_long(k,i)-ggg(k)
+ enddo
+ IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
+ & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C
+C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
+C energy of a peptide unit is assumed in the form of a second-order
+C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
+C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
+C are computed for EVERY pair of non-contiguous peptide groups.
+C
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ kkk=0
+ do k=1,2
+ do l=1,2
+ kkk=kkk+1
+ muij(kkk)=mu(k,i)*mu(l,j)
+ enddo
+ enddo
+cd write (iout,*) 'EELEC: i',i,' j',j
+cd write (iout,*) 'j',j,' j1',j1,' j2',j2
+cd write(iout,*) 'muij',muij
+ ury=scalar(uy(1,i),erij)
+ urz=scalar(uz(1,i),erij)
+ vry=scalar(uy(1,j),erij)
+ vrz=scalar(uz(1,j),erij)
+ a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
+ a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
+ a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
+ a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
+ fac=dsqrt(-ael6i)*r3ij
+ a22=a22*fac
+ a23=a23*fac
+ a32=a32*fac
+ a33=a33*fac
+cd write (iout,'(4i5,4f10.5)')
+cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
+cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
+cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
+cd & uy(:,j),uz(:,j)
+cd write (iout,'(4f10.5)')
+cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
+cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
+cd write (iout,'(4f10.5)') ury,urz,vry,vrz
+cd write (iout,'(9f10.5/)')
+cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
+C Derivatives of the elements of A in virtual-bond vectors
+ call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
+ do k=1,3
+ uryg(k,1)=scalar(erder(1,k),uy(1,i))
+ uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
+ uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
+ urzg(k,1)=scalar(erder(1,k),uz(1,i))
+ urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
+ urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
+ vryg(k,1)=scalar(erder(1,k),uy(1,j))
+ vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
+ vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
+ vrzg(k,1)=scalar(erder(1,k),uz(1,j))
+ vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
+ vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
+ enddo
+C Compute radial contributions to the gradient
+ facr=-3.0d0*rrmij
+ a22der=a22*facr
+ a23der=a23*facr
+ a32der=a32*facr
+ a33der=a33*facr
+ agg(1,1)=a22der*xj
+ agg(2,1)=a22der*yj
+ agg(3,1)=a22der*zj
+ agg(1,2)=a23der*xj
+ agg(2,2)=a23der*yj
+ agg(3,2)=a23der*zj
+ agg(1,3)=a32der*xj
+ agg(2,3)=a32der*yj
+ agg(3,3)=a32der*zj
+ agg(1,4)=a33der*xj
+ agg(2,4)=a33der*yj
+ agg(3,4)=a33der*zj
+C Add the contributions coming from er
+ fac3=-3.0d0*fac
+ do k=1,3
+ agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
+ agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
+ agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
+ agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
+ enddo
+ do k=1,3
+C Derivatives in DC(i)
+cgrad ghalf1=0.5d0*agg(k,1)
+cgrad ghalf2=0.5d0*agg(k,2)
+cgrad ghalf3=0.5d0*agg(k,3)
+cgrad ghalf4=0.5d0*agg(k,4)
+ aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
+ & -3.0d0*uryg(k,2)*vry)!+ghalf1
+ aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
+ & -3.0d0*uryg(k,2)*vrz)!+ghalf2
+ aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
+ & -3.0d0*urzg(k,2)*vry)!+ghalf3
+ aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
+ & -3.0d0*urzg(k,2)*vrz)!+ghalf4
+C Derivatives in DC(i+1)
+ aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
+ & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
+ aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
+ & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
+ aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
+ & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
+ aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
+ & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
+C Derivatives in DC(j)
+ aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vryg(k,2)*ury)!+ghalf1
+ aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vrzg(k,2)*ury)!+ghalf2
+ aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vryg(k,2)*urz)!+ghalf3
+ aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vrzg(k,2)*urz)!+ghalf4
+C Derivatives in DC(j+1) or DC(nres-1)
+ aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vryg(k,3)*ury)
+ aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vrzg(k,3)*ury)
+ aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vryg(k,3)*urz)
+ aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vrzg(k,3)*urz)
+cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
+cgrad do l=1,4
+cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
+cgrad enddo
+cgrad endif
+ enddo
+ acipa(1,1)=a22
+ acipa(1,2)=a23
+ acipa(2,1)=a32
+ acipa(2,2)=a33
+ a22=-a22
+ a23=-a23
+ do l=1,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ if (j.lt.nres-1) then
+ a22=-a22
+ a32=-a32
+ do l=1,3,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ else
+ a22=-a22
+ a23=-a23
+ a32=-a32
+ a33=-a33
+ do l=1,4
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ endif
+ ENDIF ! WCORR
+ IF (wel_loc.gt.0.0d0) THEN
+C Contribution to the local-electrostatic energy coming from the i-j pair
+ eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
+ & +a33*muij(4)
+cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
+
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'eelloc',i,j,eel_loc_ij
+
+ eel_loc=eel_loc+eel_loc_ij
+C Partial derivatives in virtual-bond dihedral angles gamma
+ if (i.gt.1)
+ & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
+ & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
+ & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
+ gel_loc_loc(j-1)=gel_loc_loc(j-1)+
+ & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
+ & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
+C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
+ do l=1,3
+ ggg(l)=agg(l,1)*muij(1)+
+ & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
+ gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
+ gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
+cgrad ghalf=0.5d0*ggg(l)
+cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
+cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
+ enddo
+cgrad do k=i+1,j2
+cgrad do l=1,3
+cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+C Remaining derivatives of eello
+ do l=1,3
+ gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
+ & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
+ gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
+ & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
+ gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
+ & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
+ gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
+ enddo
+ ENDIF
+C Change 12/26/95 to calculate four-body contributions to H-bonding energy
+c if (j.gt.i+1 .and. num_conti.le.maxconts) then
+ if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
+ & .and. num_conti.le.maxconts) then
+c write (iout,*) i,j," entered corr"
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+c r0ij=1.02D0*rpp(iteli,itelj)
+c r0ij=1.11D0*rpp(iteli,itelj)
+ r0ij=2.20D0*rpp(iteli,itelj)
+c r0ij=1.55D0*rpp(iteli,itelj)
+ call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
+ if (fcont.gt.0.0D0) then
+ num_conti=num_conti+1
+ if (num_conti.gt.maxconts) then
+ write (iout,*) 'WARNING - max. # of contacts exceeded;',
+ & ' will skip next contacts for this conf.'
+ else
+ jcont_hb(num_conti,i)=j
+cd write (iout,*) "i",i," j",j," num_conti",num_conti,
+cd & " jcont_hb",jcont_hb(num_conti,i)
+ IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
+ & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
+C terms.
+ d_cont(num_conti,i)=rij
+cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
+C --- Electrostatic-interaction matrix ---
+ a_chuj(1,1,num_conti,i)=a22
+ a_chuj(1,2,num_conti,i)=a23
+ a_chuj(2,1,num_conti,i)=a32
+ a_chuj(2,2,num_conti,i)=a33
+C --- Gradient of rij
+ do kkk=1,3
+ grij_hb_cont(kkk,num_conti,i)=erij(kkk)
+ enddo
+ kkll=0
+ do k=1,2
+ do l=1,2
+ kkll=kkll+1
+ do m=1,3
+ a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
+ a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
+ a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
+ a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
+ a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
+ enddo
+ enddo
+ enddo
+ ENDIF
+ IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
+C Calculate contact energies
+ cosa4=4.0D0*cosa
+ wij=cosa-3.0D0*cosb*cosg
+ cosbg1=cosb+cosg
+ cosbg2=cosb-cosg
+c fac3=dsqrt(-ael6i)/r0ij**3
+ fac3=dsqrt(-ael6i)*r3ij
+c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
+ ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
+ if (ees0tmp.gt.0) then
+ ees0pij=dsqrt(ees0tmp)
+ else
+ ees0pij=0
+ endif
+c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
+ ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
+ if (ees0tmp.gt.0) then
+ ees0mij=dsqrt(ees0tmp)
+ else
+ ees0mij=0
+ endif
+c ees0mij=0.0D0
+ ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
+ ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
+C Diagnostics. Comment out or remove after debugging!
+c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
+c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
+c ees0m(num_conti,i)=0.0D0
+C End diagnostics.
+c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
+c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
+C Angular derivatives of the contact function
+ ees0pij1=fac3/ees0pij
+ ees0mij1=fac3/ees0mij
+ fac3p=-3.0D0*fac3*rrmij
+ ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
+ ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
+c ees0mij1=0.0D0
+ ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
+ ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
+ ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
+ ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
+ ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
+ ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
+ ecosap=ecosa1+ecosa2
+ ecosbp=ecosb1+ecosb2
+ ecosgp=ecosg1+ecosg2
+ ecosam=ecosa1-ecosa2
+ ecosbm=ecosb1-ecosb2
+ ecosgm=ecosg1-ecosg2
+C Diagnostics
+c ecosap=ecosa1
+c ecosbp=ecosb1
+c ecosgp=ecosg1
+c ecosam=0.0D0
+c ecosbm=0.0D0
+c ecosgm=0.0D0
+C End diagnostics
+ facont_hb(num_conti,i)=fcont
+ fprimcont=fprimcont/rij
+cd facont_hb(num_conti,i)=1.0D0
+C Following line is for diagnostics.
+cd fprimcont=0.0D0
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+ do k=1,3
+ gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
+ gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
+ enddo
+ gggp(1)=gggp(1)+ees0pijp*xj
+ gggp(2)=gggp(2)+ees0pijp*yj
+ gggp(3)=gggp(3)+ees0pijp*zj
+ gggm(1)=gggm(1)+ees0mijp*xj
+ gggm(2)=gggm(2)+ees0mijp*yj
+ gggm(3)=gggm(3)+ees0mijp*zj
+C Derivatives due to the contact function
+ gacont_hbr(1,num_conti,i)=fprimcont*xj
+ gacont_hbr(2,num_conti,i)=fprimcont*yj
+ gacont_hbr(3,num_conti,i)=fprimcont*zj
+ do k=1,3
+c
+c 10/24/08 cgrad and ! comments indicate the parts of the code removed
+c following the change of gradient-summation algorithm.
+c
+cgrad ghalfp=0.5D0*gggp(k)
+cgrad ghalfm=0.5D0*gggm(k)
+ gacontp_hb1(k,num_conti,i)=!ghalfp
+ & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ gacontp_hb2(k,num_conti,i)=!ghalfp
+ & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ gacontp_hb3(k,num_conti,i)=gggp(k)
+ gacontm_hb1(k,num_conti,i)=!ghalfm
+ & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ gacontm_hb2(k,num_conti,i)=!ghalfm
+ & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ gacontm_hb3(k,num_conti,i)=gggm(k)
+ enddo
+C Diagnostics. Comment out or remove after debugging!
+cdiag do k=1,3
+cdiag gacontp_hb1(k,num_conti,i)=0.0D0
+cdiag gacontp_hb2(k,num_conti,i)=0.0D0
+cdiag gacontp_hb3(k,num_conti,i)=0.0D0
+cdiag gacontm_hb1(k,num_conti,i)=0.0D0
+cdiag gacontm_hb2(k,num_conti,i)=0.0D0
+cdiag gacontm_hb3(k,num_conti,i)=0.0D0
+cdiag enddo
+ ENDIF ! wcorr
+ endif ! num_conti.le.maxconts
+ endif ! fcont.gt.0
+ endif ! j.gt.i+1
+ if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
+ do k=1,4
+ do l=1,3
+ ghalf=0.5d0*agg(l,k)
+ aggi(l,k)=aggi(l,k)+ghalf
+ aggi1(l,k)=aggi1(l,k)+agg(l,k)
+ aggj(l,k)=aggj(l,k)+ghalf
+ enddo
+ enddo
+ if (j.eq.nres-1 .and. i.lt.j-2) then
+ do k=1,4
+ do l=1,3
+ aggj1(l,k)=aggj1(l,k)+agg(l,k)
+ enddo
+ enddo
+ endif
+ endif
+c t_eelecij=t_eelecij+MPI_Wtime()-time00
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eturn3(i,eello_turn3)
+C Third- and fourth-order contributions from turns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ dimension ggg(3)
+ double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
+ & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
+ & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
+ double precision agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+ j=i+2
+c write (iout,*) "eturn3",i,j,j1,j2
+ a_temp(1,1)=a22
+ a_temp(1,2)=a23
+ a_temp(2,1)=a32
+ a_temp(2,2)=a33
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Third-order contributions
+C
+C (i+2)o----(i+3)
+C | |
+C | |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn3(i,a_temp,eello_turn3_num)
+ call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
+ call transpose2(auxmat(1,1),auxmat1(1,1))
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
+cd write (2,*) 'i,',i,' j',j,'eello_turn3',
+cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
+cd & ' eello_turn3_num',4*eello_turn3_num
+C Derivatives in gamma(i)
+ call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),auxmat3(1,1))
+ call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
+ gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
+C Derivatives in gamma(i+1)
+ call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),auxmat3(1,1))
+ call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
+ gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+C Cartesian derivatives
+ do l=1,3
+c ghalf1=0.5d0*agg(l,1)
+c ghalf2=0.5d0*agg(l,2)
+c ghalf3=0.5d0*agg(l,3)
+c ghalf4=0.5d0*agg(l,4)
+ a_temp(1,1)=aggi(l,1)!+ghalf1
+ a_temp(1,2)=aggi(l,2)!+ghalf2
+ a_temp(2,1)=aggi(l,3)!+ghalf3
+ a_temp(2,2)=aggi(l,4)!+ghalf4
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i)=gcorr3_turn(l,i)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ a_temp(1,1)=aggi1(l,1)!+agg(l,1)
+ a_temp(1,2)=aggi1(l,2)!+agg(l,2)
+ a_temp(2,1)=aggi1(l,3)!+agg(l,3)
+ a_temp(2,2)=aggi1(l,4)!+agg(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ a_temp(1,1)=aggj(l,1)!+ghalf1
+ a_temp(1,2)=aggj(l,2)!+ghalf2
+ a_temp(2,1)=aggj(l,3)!+ghalf3
+ a_temp(2,2)=aggj(l,4)!+ghalf4
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j)=gcorr3_turn(l,j)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ enddo
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine eturn4(i,eello_turn4)
+C Third- and fourth-order contributions from turns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ dimension ggg(3)
+ double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
+ & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
+ & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
+ double precision agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+ j=i+3
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Fourth-order contributions
+C
+C (i+3)o----(i+4)
+C / |
+C (i+2)o |
+C \ |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn4(i,a_temp,eello_turn4_num)
+c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
+ a_temp(1,1)=a22
+ a_temp(1,2)=a23
+ a_temp(2,1)=a32
+ a_temp(2,2)=a33
+ iti1=itortyp(itype(i+1))
+ iti2=itortyp(itype(i+2))
+ iti3=itortyp(itype(i+3))
+c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
+ call transpose2(EUg(1,1,i+1),e1t(1,1))
+ call transpose2(Eug(1,1,i+2),e2t(1,1))
+ call transpose2(Eug(1,1,i+3),e3t(1,1))
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ eello_turn4=eello_turn4-(s1+s2+s3)
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'eturn4',i,j,-(s1+s2+s3)
+cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
+cd & ' eello_turn4_num',8*eello_turn4_num
+C Derivatives in gamma(i)
+ call transpose2(EUgder(1,1,i+1),e1tder(1,1))
+ call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
+C Derivatives in gamma(i+1)
+ call transpose2(EUgder(1,1,i+2),e2tder(1,1))
+ call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
+ call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
+C Derivatives in gamma(i+2)
+ call transpose2(EUgder(1,1,i+3),e3tder(1,1))
+ call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
+ call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
+C Cartesian derivatives
+C Derivatives of this turn contributions in DC(i+2)
+ if (j.lt.nres-1) then
+ do l=1,3
+ a_temp(1,1)=agg(l,1)
+ a_temp(1,2)=agg(l,2)
+ a_temp(2,1)=agg(l,3)
+ a_temp(2,2)=agg(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ ggg(l)=-(s1+s2+s3)
+ gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
+ enddo
+ endif
+C Remaining derivatives of this turn contribution
+ do l=1,3
+ a_temp(1,1)=aggi(l,1)
+ a_temp(1,2)=aggi(l,2)
+ a_temp(2,1)=aggi(l,3)
+ a_temp(2,2)=aggi(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
+ a_temp(1,1)=aggi1(l,1)
+ a_temp(1,2)=aggi1(l,2)
+ a_temp(2,1)=aggi1(l,3)
+ a_temp(2,2)=aggi1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
+ a_temp(1,1)=aggj(l,1)
+ a_temp(1,2)=aggj(l,2)
+ a_temp(2,1)=aggj(l,3)
+ a_temp(2,2)=aggj(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,iti2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,iti1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
+ gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
+ enddo
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine vecpr(u,v,w)
+ implicit real*8(a-h,o-z)
+ dimension u(3),v(3),w(3)
+ w(1)=u(2)*v(3)-u(3)*v(2)
+ w(2)=-u(1)*v(3)+u(3)*v(1)
+ w(3)=u(1)*v(2)-u(2)*v(1)
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine unormderiv(u,ugrad,unorm,ungrad)
+C This subroutine computes the derivatives of a normalized vector u, given
+C the derivatives computed without normalization conditions, ugrad. Returns
+C ungrad.
+ implicit none
+ double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
+ double precision vec(3)
+ double precision scalar
+ integer i,j
+c write (2,*) 'ugrad',ugrad
+c write (2,*) 'u',u
+ do i=1,3
+ vec(i)=scalar(ugrad(1,i),u(1))
+ enddo
+c write (2,*) 'vec',vec
+ do i=1,3
+ do j=1,3
+ ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
+ enddo
+ enddo
+c write (2,*) 'ungrad',ungrad
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine escp_soft_sphere(evdw2,evdw2_14)
+C
+C This subroutine calculates the excluded-volume interaction energy between
+C peptide-group centers and side chains and its gradient in virtual-bond and
+C side-chain vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ dimension ggg(3)
+ evdw2=0.0D0
+ evdw2_14=0.0d0
+ r0_scp=4.5d0
+cd print '(a)','Enter ESCP'
+cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
+ do i=iatscp_s,iatscp_e
+ iteli=itel(i)
+ xi=0.5D0*(c(1,i)+c(1,i+1))
+ yi=0.5D0*(c(2,i)+c(2,i+1))
+ zi=0.5D0*(c(3,i)+c(3,i+1))
+
+ do iint=1,nscp_gr(i)
+
+ do j=iscpstart(i,iint),iscpend(i,iint)
+ itypj=itype(j)
+C Uncomment following three lines for SC-p interactions
+c xj=c(1,nres+j)-xi
+c yj=c(2,nres+j)-yi
+c zj=c(3,nres+j)-zi
+C Uncomment following three lines for Ca-p interactions
+ xj=c(1,j)-xi
+ yj=c(2,j)-yi
+ zj=c(3,j)-zi
+ rij=xj*xj+yj*yj+zj*zj
+ r0ij=r0_scp
+ r0ijsq=r0ij*r0ij
+ if (rij.lt.r0ijsq) then
+ evdwij=0.25d0*(rij-r0ijsq)**2
+ fac=rij-r0ijsq
+ else
+ evdwij=0.0d0
+ fac=0.0d0
+ endif
+ evdw2=evdw2+evdwij
+C
+C Calculate contributions to the gradient in the virtual-bond and SC vectors.
+C
+ ggg(1)=xj*fac
+ ggg(2)=yj*fac
+ ggg(3)=zj*fac
+cgrad if (j.lt.i) then
+cd write (iout,*) 'j<i'
+C Uncomment following three lines for SC-p interactions
+c do k=1,3
+c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
+c enddo
+cgrad else
+cd write (iout,*) 'j>i'
+cgrad do k=1,3
+cgrad ggg(k)=-ggg(k)
+C Uncomment following line for SC-p interactions
+c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
+cgrad enddo
+cgrad endif
+cgrad do k=1,3
+cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
+cgrad enddo
+cgrad kstart=min0(i+1,j)
+cgrad kend=max0(i-1,j-1)
+cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
+cd write (iout,*) ggg(1),ggg(2),ggg(3)
+cgrad do k=kstart,kend
+cgrad do l=1,3
+cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
+cgrad enddo
+cgrad enddo
+ do k=1,3
+ gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
+ gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
+ enddo
+ enddo
+
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine escp(evdw2,evdw2_14)
+C
+C This subroutine calculates the excluded-volume interaction energy between
+C peptide-group centers and side chains and its gradient in virtual-bond and
+C side-chain vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ dimension ggg(3)
+ evdw2=0.0D0
+ evdw2_14=0.0d0
+cd print '(a)','Enter ESCP'
+cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
+ do i=iatscp_s,iatscp_e
+ iteli=itel(i)
+ xi=0.5D0*(c(1,i)+c(1,i+1))
+ yi=0.5D0*(c(2,i)+c(2,i+1))
+ zi=0.5D0*(c(3,i)+c(3,i+1))
+
+ do iint=1,nscp_gr(i)
+
+ do j=iscpstart(i,iint),iscpend(i,iint)
+ itypj=itype(j)
+C Uncomment following three lines for SC-p interactions
+c xj=c(1,nres+j)-xi
+c yj=c(2,nres+j)-yi
+c zj=c(3,nres+j)-zi
+C Uncomment following three lines for Ca-p interactions
+ xj=c(1,j)-xi
+ yj=c(2,j)-yi
+ zj=c(3,j)-zi
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ fac=rrij**expon2
+ e1=fac*fac*aad(itypj,iteli)
+ e2=fac*bad(itypj,iteli)
+ if (iabs(j-i) .le. 2) then
+ e1=scal14*e1
+ e2=scal14*e2
+ evdw2_14=evdw2_14+e1+e2
+ endif
+ evdwij=e1+e2
+ evdw2=evdw2+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'evdw2',i,j,evdwij
+C
+C Calculate contributions to the gradient in the virtual-bond and SC vectors.
+C
+ fac=-(evdwij+e1)*rrij
+ ggg(1)=xj*fac
+ ggg(2)=yj*fac
+ ggg(3)=zj*fac
+cgrad if (j.lt.i) then
+cd write (iout,*) 'j<i'
+C Uncomment following three lines for SC-p interactions
+c do k=1,3
+c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
+c enddo
+cgrad else
+cd write (iout,*) 'j>i'
+cgrad do k=1,3
+cgrad ggg(k)=-ggg(k)
+C Uncomment following line for SC-p interactions
+ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
+c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
+cgrad enddo
+cgrad endif
+cgrad do k=1,3
+cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
+cgrad enddo
+cgrad kstart=min0(i+1,j)
+cgrad kend=max0(i-1,j-1)
+cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
+cd write (iout,*) ggg(1),ggg(2),ggg(3)
+cgrad do k=kstart,kend
+cgrad do l=1,3
+cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
+cgrad enddo
+cgrad enddo
+ do k=1,3
+ gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
+ gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
+ enddo
+ enddo
+
+ enddo ! iint
+ enddo ! i
+ do i=1,nct
+ do j=1,3
+ gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
+ gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
+ gradx_scp(j,i)=expon*gradx_scp(j,i)
+ enddo
+ enddo
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time the factor EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine edis(ehpb)
+C
+C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ dimension ggg(3)
+ ehpb=0.0D0
+cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+cd write(iout,*)'link_start=',link_start,' link_end=',link_end
+ if (link_end.eq.0) return
+ do i=link_start,link_end
+C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
+C CA-CA distance used in regularization of structure.
+ ii=ihpb(i)
+ jj=jhpb(i)
+C iii and jjj point to the residues for which the distance is assigned.
+ if (ii.gt.nres) then
+ iii=ii-nres
+ jjj=jj-nres
+ else
+ iii=ii
+ jjj=jj
+ endif
+cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+C 24/11/03 AL: SS bridges handled separately because of introducing a specific
+C distance and angle dependent SS bond potential.
+ if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+ call ssbond_ene(iii,jjj,eij)
+ ehpb=ehpb+2*eij
+cd write (iout,*) "eij",eij
+ else
+C Calculate the distance between the two points and its difference from the
+C target distance.
+ dd=dist(ii,jj)
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
+cd & ' waga=',waga,' fac=',fac
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
+C If this is a SC-SC distance, we need to calculate the contributions to the
+C Cartesian gradient in the SC vectors (ghpbx).
+ if (iii.lt.ii) then
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ endif
+cgrad do j=iii,jjj-1
+cgrad do k=1,3
+cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
+cgrad enddo
+cgrad enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
+ endif
+ enddo
+ ehpb=0.5D0*ehpb
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ssbond_ene(i,j,eij)
+C
+C Calculate the distance and angle dependent SS-bond potential energy
+C using a free-energy function derived based on RHF/6-31G** ab initio
+C calculations of diethyl disulfide.
+C
+C A. Liwo and U. Kozlowska, 11/24/03
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
+ itypi=itype(i)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+c dsci_inv=dsc_inv(itypi)
+ dsci_inv=vbld_inv(nres+i)
+ itypj=itype(j)
+c dscj_inv=dsc_inv(itypj)
+ dscj_inv=vbld_inv(nres+j)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ rij=1.0d0/rij
+ deltad=rij-d0cm
+ deltat1=1.0d0-om1
+ deltat2=1.0d0+om2
+ deltat12=om2-om1+2.0d0
+ cosphi=om12-om1*om2
+ eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
+ & +akct*deltad*deltat12
+ & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
+c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
+c & " deltat12",deltat12," eij",eij
+ ed=2*akcm*deltad+akct*deltat12
+ pom1=akct*deltad
+ pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
+ eom1=-2*akth*deltat1-pom1-om2*pom2
+ eom2= 2*akth*deltat2+pom1-om1*pom2
+ eom12=pom2
+ do k=1,3
+ ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ ghpbx(k,i)=ghpbx(k,i)-ggk
+ & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ ghpbx(k,j)=ghpbx(k,j)+ggk
+ & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ ghpbc(k,i)=ghpbc(k,i)-ggk
+ ghpbc(k,j)=ghpbc(k,j)+ggk
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ebond(estr)
+c
+c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ double precision u(3),ud(3)
+ estr=0.0d0
+ do i=ibondp_start,ibondp_end
+ diff = vbld(i)-vbldp0
+c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ estr=estr+diff*diff
+ do j=1,3
+ gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
+ enddo
+c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
+ enddo
+ estr=0.5d0*AKP*estr
+c
+c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
+c
+ do i=ibond_start,ibond_end
+ iti=itype(i)
+ if (iti.ne.10) then
+ nbi=nbondterm(iti)
+ if (nbi.eq.1) then
+ diff=vbld(i+nres)-vbldsc0(1,iti)
+c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ estr=estr+0.5d0*AKSC(1,iti)*diff*diff
+ do j=1,3
+ gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ else
+ do j=1,nbi
+ diff=vbld(i+nres)-vbldsc0(j,iti)
+ ud(j)=aksc(j,iti)*diff
+ u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
+ enddo
+ uprod=u(1)
+ do j=2,nbi
+ uprod=uprod*u(j)
+ enddo
+ usum=0.0d0
+ usumsqder=0.0d0
+ do j=1,nbi
+ uprod1=1.0d0
+ uprod2=1.0d0
+ do k=1,nbi
+ if (k.ne.j) then
+ uprod1=uprod1*u(k)
+ uprod2=uprod2*u(k)*u(k)
+ endif
+ enddo
+ usum=usum+uprod1
+ usumsqder=usumsqder+ud(j)*uprod2
+ enddo
+ estr=estr+uprod/usum
+ do j=1,3
+ gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ endif
+ endif
+ enddo
+ return
+ end
+#ifdef CRYST_THETA
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ double precision y(2),z(2)
+ delta=0.02d0*pi
+c time11=dexp(-2*time)
+c time12=1.0d0
+ etheta=0.0D0
+c write (*,'(a,i2)') 'EBEND ICG=',icg
+ do i=ithet_start,ithet_end
+C Zero the energy function and its derivative at 0 or pi.
+ call splinthet(theta(i),0.5d0*delta,ss,ssd)
+ it=itype(i-1)
+ if (i.gt.3) then
+#ifdef OSF
+ phii=phi(i)
+ if (phii.ne.phii) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ y(1)=dcos(phii)
+ y(2)=dsin(phii)
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+ if (i.lt.nres) then
+#ifdef OSF
+ phii1=phi(i+1)
+ if (phii1.ne.phii1) phii1=150.0
+ phii1=pinorm(phii1)
+ z(1)=cos(phii1)
+#else
+ phii1=phi(i+1)
+ z(1)=dcos(phii1)
+#endif
+ z(2)=dsin(phii1)
+ else
+ z(1)=0.0D0
+ z(2)=0.0D0
+ endif
+C Calculate the "mean" value of theta from the part of the distribution
+C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
+C In following comments this theta will be referred to as t_c.
+ thet_pred_mean=0.0d0
+ do k=1,2
+ athetk=athet(k,it)
+ bthetk=bthet(k,it)
+ thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
+ enddo
+ dthett=thet_pred_mean*ssd
+ thet_pred_mean=thet_pred_mean*ss+a0thet(it)
+C Derivatives of the "mean" values in gamma1 and gamma2.
+ dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
+ dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+ if (theta(i).gt.pi-delta) then
+ call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
+ & E_tc0)
+ call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else if (theta(i).lt.delta) then
+ call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
+ call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else
+ call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
+ & E_theta,E_tc)
+ endif
+ etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'ebend',i,ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
+ gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
+ enddo
+C Ufff.... We've done all this!!!
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
+ & E_tc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+C Calculate the contributions to both Gaussian lobes.
+C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
+C The "polynomial part" of the "standard deviation" of this part of
+C the distribution.
+ sig=polthet(3,it)
+ do j=2,0,-1
+ sig=sig*thet_pred_mean+polthet(j,it)
+ enddo
+C Derivative of the "interior part" of the "standard deviation of the"
+C gamma-dependent Gaussian lobe in t_c.
+ sigtc=3*polthet(3,it)
+ do j=2,1,-1
+ sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
+ enddo
+ sigtc=sig*sigtc
+C Set the parameters of both Gaussian lobes of the distribution.
+C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
+ fac=sig*sig+sigc0(it)
+ sigcsq=fac+fac
+ sigc=1.0D0/sigcsq
+C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
+ sigsqtc=-4.0D0*sigcsq*sigtc
+c print *,i,sig,sigtc,sigsqtc
+C Following variable (sigtc) is d[sigma(t_c)]/dt_c
+ sigtc=-sigtc/(fac*fac)
+C Following variable is sigma(t_c)**(-2)
+ sigcsq=sigcsq*sigcsq
+ sig0i=sig0(it)
+ sig0inv=1.0D0/sig0i**2
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+ term1=-0.5D0*sigcsq*delthec*delthec
+ term2=-0.5D0*sig0inv*delthe0*delthe0
+C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
+C NaNs in taking the logarithm. We extract the largest exponent which is added
+C to the energy (this being the log of the distribution) at the end of energy
+C term evaluation for this virtual-bond angle.
+ if (term1.gt.term2) then
+ termm=term1
+ term2=dexp(term2-termm)
+ term1=1.0d0
+ else
+ termm=term2
+ term1=dexp(term1-termm)
+ term2=1.0d0
+ endif
+C The ratio between the gamma-independent and gamma-dependent lobes of
+C the distribution is a Gaussian function of thet_pred_mean too.
+ diffak=gthet(2,it)-thet_pred_mean
+ ratak=diffak/gthet(3,it)**2
+ ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
+C Let's differentiate it in thet_pred_mean NOW.
+ aktc=ak*ratak
+C Now put together the distribution terms to make complete distribution.
+ termexp=term1+ak*term2
+ termpre=sigc+ak*sig0i
+C Contribution of the bending energy from this theta is just the -log of
+C the sum of the contributions from the two lobes and the pre-exponential
+C factor. Simple enough, isn't it?
+ ethetai=(-dlog(termexp)-termm+dlog(termpre))
+C NOW the derivatives!!!
+C 6/6/97 Take into account the deformation.
+ E_theta=(delthec*sigcsq*term1
+ & +ak*delthe0*sig0inv*term2)/termexp
+ E_tc=((sigtc+aktc*sig0i)/termpre
+ & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
+ & aktc*term2)/termexp)
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
+ t3 = thetai-thet_pred_mean
+ t6 = t3**2
+ t9 = term1
+ t12 = t3*sigcsq
+ t14 = t12+t6*sigsqtc
+ t16 = 1.0d0
+ t21 = thetai-theta0i
+ t23 = t21**2
+ t26 = term2
+ t27 = t21*t26
+ t32 = termexp
+ t40 = t32**2
+ E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
+ & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
+ & *(-t12*t9-ak*sig0inv*t27)
+ return
+ end
+#else
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C ab initio-derived potentials from
+c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
+ & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
+ & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
+ & sinph1ph2(maxdouble,maxdouble)
+ logical lprn /.false./, lprn1 /.false./
+ etheta=0.0D0
+ do i=ithet_start,ithet_end
+ dethetai=0.0d0
+ dephii=0.0d0
+ dephii1=0.0d0
+ theti2=0.5d0*theta(i)
+ ityp2=ithetyp(itype(i-1))
+ do k=1,nntheterm
+ coskt(k)=dcos(k*theti2)
+ sinkt(k)=dsin(k*theti2)
+ enddo
+ if (i.gt.3) then
+#ifdef OSF
+ phii=phi(i)
+ if (phii.ne.phii) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ ityp1=ithetyp(itype(i-2))
+ do k=1,nsingle
+ cosph1(k)=dcos(k*phii)
+ sinph1(k)=dsin(k*phii)
+ enddo
+ else
+ phii=0.0d0
+ ityp1=nthetyp+1
+ do k=1,nsingle
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ endif
+ if (i.lt.nres) then
+#ifdef OSF
+ phii1=phi(i+1)
+ if (phii1.ne.phii1) phii1=150.0
+ phii1=pinorm(phii1)
+#else
+ phii1=phi(i+1)
+#endif
+ ityp3=ithetyp(itype(i))
+ do k=1,nsingle
+ cosph2(k)=dcos(k*phii1)
+ sinph2(k)=dsin(k*phii1)
+ enddo
+ else
+ phii1=0.0d0
+ ityp3=nthetyp+1
+ do k=1,nsingle
+ cosph2(k)=0.0d0
+ sinph2(k)=0.0d0
+ enddo
+ endif
+ ethetai=aa0thet(ityp1,ityp2,ityp3)
+ do k=1,ndouble
+ do l=1,k-1
+ ccl=cosph1(l)*cosph2(k-l)
+ ssl=sinph1(l)*sinph2(k-l)
+ scl=sinph1(l)*cosph2(k-l)
+ csl=cosph1(l)*sinph2(k-l)
+ cosph1ph2(l,k)=ccl-ssl
+ cosph1ph2(k,l)=ccl+ssl
+ sinph1ph2(l,k)=scl+csl
+ sinph1ph2(k,l)=scl-csl
+ enddo
+ enddo
+ if (lprn) then
+ write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
+ & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
+ write (iout,*) "coskt and sinkt"
+ do k=1,nntheterm
+ write (iout,*) k,coskt(k),sinkt(k)
+ enddo
+ endif
+ do k=1,ntheterm
+ ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
+ dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+ & *coskt(k)
+ if (lprn)
+ & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+ & " ethetai",ethetai
+ enddo
+ if (lprn) then
+ write (iout,*) "cosph and sinph"
+ do k=1,nsingle
+ write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
+ enddo
+ write (iout,*) "cosph1ph2 and sinph2ph2"
+ do k=2,ndouble
+ do l=1,k-1
+ write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
+ & sinph1ph2(l,k),sinph1ph2(k,l)
+ enddo
+ enddo
+ write(iout,*) "ethetai",ethetai
+ endif
+ do m=1,ntheterm2
+ do k=1,nsingle
+ aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
+ & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
+ & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
+ & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*aux*coskt(m)
+ dephii=dephii+k*sinkt(m)*(
+ & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
+ & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+ dephii1=dephii1+k*sinkt(m)*(
+ & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
+ & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+ if (lprn)
+ & write (iout,*) "m",m," k",k," bbthet",
+ & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
+ & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
+ & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
+ & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+ enddo
+ enddo
+ if (lprn)
+ & write(iout,*) "ethetai",ethetai
+ do m=1,ntheterm3
+ do k=2,ndouble
+ do l=1,k-1
+ aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*coskt(m)*aux
+ dephii=dephii+l*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
+ & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+ dephii1=dephii1+(k-l)*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
+ & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+ if (lprn) then
+ write (iout,*) "m",m," k",k," l",l," ffthet",
+ & ffthet(l,k,m,ityp1,ityp2,ityp3),
+ & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
+ & ggthet(l,k,m,ityp1,ityp2,ityp3),
+ & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+ write (iout,*) cosph1ph2(l,k)*sinkt(m),
+ & cosph1ph2(k,l)*sinkt(m),
+ & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
+ endif
+ enddo
+ enddo
+ enddo
+10 continue
+ if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ & i,theta(i)*rad2deg,phii*rad2deg,
+ & phii1*rad2deg,ethetai
+ etheta=etheta+ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
+ gloc(nphi+i-2,icg)=wang*dethetai
+ enddo
+ return
+ end
+#endif
+#ifdef CRYST_SC
+c-----------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
+ & ddersc0(3),ddummy(3),xtemp(3),temp(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+c write (iout,'(a)') 'ESC'
+ do i=loc_start,loc_end
+ it=itype(i)
+ if (it.eq.10) goto 1
+ nlobit=nlob(it)
+c print *,'i=',i,' it=',it,' nlobit=',nlobit
+c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
+ theti=theta(i+1)-pipol
+ x(1)=dtan(theti)
+ x(2)=alph(i)
+ x(3)=omeg(i)
+
+ if (x(2).gt.pi-delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=pi-delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=pi
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=pi-delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=pi
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+c & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+c escloci=esclocbi
+c write (iout,*) escloci
+ else if (x(2).lt.delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=0.0d0
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=0.0d0
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+c & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+c write (iout,*) escloci
+ else
+ call enesc(x,escloci,dersc,ddummy,.false.)
+ endif
+
+ escloc=escloc+escloci
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'escloc',i,escloci
+c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
+
+ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
+ & wscloc*dersc(1)
+ gloc(ialph(i,1),icg)=wscloc*dersc(2)
+ gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
+ 1 continue
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine enesc(x,escloci,dersc,ddersc,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
+ double precision contr(maxlob,-1:1)
+ logical mixed
+c write (iout,*) 'it=',it,' nlobit=',nlobit
+ escloc_i=0.0D0
+ do j=1,3
+ dersc(j)=0.0D0
+ if (mixed) ddersc(j)=0.0d0
+ enddo
+ x3=x(3)
+
+C Because of periodicity of the dependence of the SC energy in omega we have
+C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
+C To avoid underflows, first compute & store the exponents.
+
+ do iii=-1,1
+
+ x(3)=x3+iii*dwapi
+
+ do j=1,nlobit
+ do k=1,3
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j,iii)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j,iii)*z(k)
+ enddo
+ contr(j,iii)=expfac
+ enddo ! j
+
+ enddo ! iii
+
+ x(3)=x3
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1,-1)
+ do iii=-1,1
+ do j=1,nlobit
+ if (emin.gt.contr(j,iii)) emin=contr(j,iii)
+ enddo
+ enddo
+ emin=0.5D0*emin
+cd print *,'it=',it,' emin=',emin
+
+C Compute the contribution to SC energy and derivatives
+ do iii=-1,1
+
+ do j=1,nlobit
+#ifdef OSF
+ adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
+ if(adexp.ne.adexp) adexp=1.0
+ expfac=dexp(adexp)
+#else
+ expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+#endif
+cd print *,'j=',j,' expfac=',expfac
+ escloc_i=escloc_i+expfac
+ do k=1,3
+ dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
+ enddo
+ if (mixed) then
+ do k=1,3,2
+ ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
+ & +gaussc(k,2,j,it))*expfac
+ enddo
+ endif
+ enddo
+
+ enddo ! iii
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ ddersc(1)=ddersc(1)/cos(theti)**2
+ ddersc(3)=ddersc(3)
+
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,3
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) then
+ do j=1,3,2
+ ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
+ enddo
+ endif
+ return
+ end
+C------------------------------------------------------------------------------
+ subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob),dersc(3)
+ double precision contr(maxlob)
+ logical mixed
+
+ escloc_i=0.0D0
+
+ do j=1,3
+ dersc(j)=0.0D0
+ enddo
+
+ do j=1,nlobit
+ do k=1,2
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ z(3)=dwapi
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j)*z(k)
+ enddo
+ contr(j)=expfac
+ enddo ! j
+
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1)
+ do j=1,nlobit
+ if (emin.gt.contr(j)) emin=contr(j)
+ enddo
+ emin=0.5D0*emin
+
+C Compute the contribution to SC energy and derivatives
+
+ dersc12=0.0d0
+ do j=1,nlobit
+ expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+ escloc_i=escloc_i+expfac
+ do k=1,2
+ dersc(k)=dersc(k)+Ax(k,j)*expfac
+ enddo
+ if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
+ & +gaussc(1,2,j,it))*expfac
+ dersc(3)=0.0d0
+ enddo
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ dersc12=dersc12/cos(theti)**2
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,2
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
+ return
+ end
+#else
+c----------------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA derived from AM1 all-atom calculations.
+C added by Urszula Kozlowska. 07/11/2007
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.SCROT'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VECTORS'
+ double precision x_prime(3),y_prime(3),z_prime(3)
+ & , sumene,dsc_i,dp2_i,x(65),
+ & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
+ & de_dxx,de_dyy,de_dzz,de_dt
+ double precision s1_t,s1_6_t,s2_t,s2_6_t
+ double precision
+ & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
+ & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
+ & dt_dCi(3),dt_dCi1(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+ do i=loc_start,loc_end
+ costtab(i+1) =dcos(theta(i+1))
+ sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
+ cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
+ sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
+ cosfac2=0.5d0/(1.0d0+costtab(i+1))
+ cosfac=dsqrt(cosfac2)
+ sinfac2=0.5d0/(1.0d0-costtab(i+1))
+ sinfac=dsqrt(sinfac2)
+ it=itype(i)
+ if (it.eq.10) goto 1
+c
+C Compute the axes of tghe local cartesian coordinates system; store in
+c x_prime, y_prime and z_prime
+c
+ do j=1,3
+ x_prime(j) = 0.00
+ y_prime(j) = 0.00
+ z_prime(j) = 0.00
+ enddo
+C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
+C & dc_norm(3,i+nres)
+ do j = 1,3
+ x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
+ y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
+ enddo
+ do j = 1,3
+ z_prime(j) = -uz(j,i-1)
+ enddo
+c write (2,*) "i",i
+c write (2,*) "x_prime",(x_prime(j),j=1,3)
+c write (2,*) "y_prime",(y_prime(j),j=1,3)
+c write (2,*) "z_prime",(z_prime(j),j=1,3)
+c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
+c & " xy",scalar(x_prime(1),y_prime(1)),
+c & " xz",scalar(x_prime(1),z_prime(1)),
+c & " yy",scalar(y_prime(1),y_prime(1)),
+c & " yz",scalar(y_prime(1),z_prime(1)),
+c & " zz",scalar(z_prime(1),z_prime(1))
+c
+C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
+C to local coordinate system. Store in xx, yy, zz.
+c
+ xx=0.0d0
+ yy=0.0d0
+ zz=0.0d0
+ do j = 1,3
+ xx = xx + x_prime(j)*dc_norm(j,i+nres)
+ yy = yy + y_prime(j)*dc_norm(j,i+nres)
+ zz = zz + z_prime(j)*dc_norm(j,i+nres)
+ enddo
+
+ xxtab(i)=xx
+ yytab(i)=yy
+ zztab(i)=zz
+C
+C Compute the energy of the ith side cbain
+C
+c write (2,*) "xx",xx," yy",yy," zz",zz
+ it=itype(i)
+ do j = 1,65
+ x(j) = sc_parmin(j,it)
+ enddo
+#ifdef CHECK_COORD
+Cc diagnostics - remove later
+ xx1 = dcos(alph(2))
+ yy1 = dsin(alph(2))*dcos(omeg(2))
+ zz1 = -dsin(alph(2))*dsin(omeg(2))
+ write(2,'(3f8.1,3f9.3,1x,3f9.3)')
+ & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
+ & xx1,yy1,zz1
+C," --- ", xx_w,yy_w,zz_w
+c end diagnostics
+#endif
+ sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
+ & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
+ & + x(10)*yy*zz
+ sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
+ & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
+ & + x(20)*yy*zz
+ sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
+ & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
+ & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
+ & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
+ & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
+ & +x(40)*xx*yy*zz
+ sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
+ & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
+ & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
+ & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
+ & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
+ & +x(60)*xx*yy*zz
+ dsc_i = 0.743d0+x(61)
+ dp2_i = 1.9d0+x(62)
+ dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
+ dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
+ s1=(1+x(63))/(0.1d0 + dscp1)
+ s1_6=(1+x(64))/(0.1d0 + dscp1**6)
+ s2=(1+x(65))/(0.1d0 + dscp2)
+ s2_6=(1+x(65))/(0.1d0 + dscp2**6)
+ sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
+ & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
+c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
+c & sumene4,
+c & dscp1,dscp2,sumene
+c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ escloc = escloc + sumene
+c write (2,*) "i",i," escloc",sumene,escloc
+#ifdef DEBUG
+C
+C This section to check the numerical derivatives of the energy of ith side
+C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
+C #define DEBUG in the code to turn it on.
+C
+ write (2,*) "sumene =",sumene
+ aincr=1.0d-7
+ xxsave=xx
+ xx=xx+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dxx_num=(sumenep-sumene)/aincr
+ xx=xxsave
+ write (2,*) "xx+ sumene from enesc=",sumenep
+ yysave=yy
+ yy=yy+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dyy_num=(sumenep-sumene)/aincr
+ yy=yysave
+ write (2,*) "yy+ sumene from enesc=",sumenep
+ zzsave=zz
+ zz=zz+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dzz_num=(sumenep-sumene)/aincr
+ zz=zzsave
+ write (2,*) "zz+ sumene from enesc=",sumenep
+ costsave=cost2tab(i+1)
+ sintsave=sint2tab(i+1)
+ cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
+ sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dt_num=(sumenep-sumene)/aincr
+ write (2,*) " t+ sumene from enesc=",sumenep
+ cost2tab(i+1)=costsave
+ sint2tab(i+1)=sintsave
+C End of diagnostics section.
+#endif
+C
+C Compute the gradient of esc
+C
+ pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
+ pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
+ pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
+ pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
+ pom_dx=dsc_i*dp2_i*cost2tab(i+1)
+ pom_dy=dsc_i*dp2_i*sint2tab(i+1)
+ pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
+ pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
+ pom1=(sumene3*sint2tab(i+1)+sumene1)
+ & *(pom_s1/dscp1+pom_s16*dscp1**4)
+ pom2=(sumene4*cost2tab(i+1)+sumene2)
+ & *(pom_s2/dscp2+pom_s26*dscp2**4)
+ sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
+ sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
+ & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
+ & +x(40)*yy*zz
+ sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
+ sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
+ & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
+ & +x(60)*yy*zz
+ de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1+pom2)*pom_dx
+#ifdef DEBUG
+ write(2,*), "de_dxx = ", de_dxx,de_dxx_num
+#endif
+C
+ sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
+ sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
+ & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
+ & +x(40)*xx*zz
+ sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
+ sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
+ & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
+ & +x(59)*zz**2 +x(60)*xx*zz
+ de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1-pom2)*pom_dy
+#ifdef DEBUG
+ write(2,*), "de_dyy = ", de_dyy,de_dyy_num
+#endif
+C
+ de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
+ & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
+ & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
+ & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
+ & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
+ & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
+ & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
+ & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
+#ifdef DEBUG
+ write(2,*), "de_dzz = ", de_dzz,de_dzz_num
+#endif
+C
+ de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
+ & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
+ & +pom1*pom_dt1+pom2*pom_dt2
+#ifdef DEBUG
+ write(2,*), "de_dt = ", de_dt,de_dt_num
+#endif
+c
+C
+ cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
+ cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
+ cosfac2xx=cosfac2*xx
+ sinfac2yy=sinfac2*yy
+ do k = 1,3
+ dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
+ & vbld_inv(i+1)
+ dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
+ & vbld_inv(i)
+ pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
+ pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
+c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
+c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
+c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
+c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
+ dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
+ dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
+ dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
+ dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
+ dZZ_Ci1(k)=0.0d0
+ dZZ_Ci(k)=0.0d0
+ do j=1,3
+ dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
+ dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+ enddo
+
+ dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
+ dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
+ dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
+c
+ dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
+ dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
+ enddo
+
+ do k=1,3
+ dXX_Ctab(k,i)=dXX_Ci(k)
+ dXX_C1tab(k,i)=dXX_Ci1(k)
+ dYY_Ctab(k,i)=dYY_Ci(k)
+ dYY_C1tab(k,i)=dYY_Ci1(k)
+ dZZ_Ctab(k,i)=dZZ_Ci(k)
+ dZZ_C1tab(k,i)=dZZ_Ci1(k)
+ dXX_XYZtab(k,i)=dXX_XYZ(k)
+ dYY_XYZtab(k,i)=dYY_XYZ(k)
+ dZZ_XYZtab(k,i)=dZZ_XYZ(k)
+ enddo
+
+ do k = 1,3
+c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
+c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
+c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
+c & dyy_ci(k)," dzz_ci",dzz_ci(k)
+c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
+c & dt_dci(k)
+c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
+c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
+ gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
+ & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
+ gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
+ & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
+ gsclocx(k,i)= de_dxx*dxx_XYZ(k)
+ & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
+ enddo
+c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
+c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
+
+C to check gradient call subroutine check_grad
+
+ 1 continue
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function enesc(x,xx,yy,zz,cost2,sint2)
+ implicit none
+ double precision x(65),xx,yy,zz,cost2,sint2,sumene1,sumene2,
+ & sumene3,sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
+ sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
+ & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
+ & + x(10)*yy*zz
+ sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
+ & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
+ & + x(20)*yy*zz
+ sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
+ & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
+ & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
+ & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
+ & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
+ & +x(40)*xx*yy*zz
+ sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
+ & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
+ & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
+ & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
+ & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
+ & +x(60)*xx*yy*zz
+ dsc_i = 0.743d0+x(61)
+ dp2_i = 1.9d0+x(62)
+ dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2+yy*sint2))
+ dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2-yy*sint2))
+ s1=(1+x(63))/(0.1d0 + dscp1)
+ s1_6=(1+x(64))/(0.1d0 + dscp1**6)
+ s2=(1+x(65))/(0.1d0 + dscp2)
+ s2_6=(1+x(65))/(0.1d0 + dscp2**6)
+ sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6)
+ & + (sumene4*cost2 +sumene2)*(s2+s2_6)
+ enesc=sumene
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
+C
+C This procedure calculates two-body contact function g(rij) and its derivative:
+C
+C eps0ij ! x < -1
+C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
+C 0 ! x > 1
+C
+C where x=(rij-r0ij)/delta
+C
+C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
+C
+ implicit none
+ double precision rij,r0ij,eps0ij,fcont,fprimcont
+ double precision x,x2,x4,delta
+c delta=0.02D0*r0ij
+c delta=0.2D0*r0ij
+ x=(rij-r0ij)/delta
+ if (x.lt.-1.0D0) then
+ fcont=eps0ij
+ fprimcont=0.0D0
+ else if (x.le.1.0D0) then
+ x2=x*x
+ x4=x2*x2
+ fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
+ fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
+ else
+ fcont=0.0D0
+ fprimcont=0.0D0
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine splinthet(theti,delta,ss,ssder)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ thetup=pi-delta
+ thetlow=delta
+ if (theti.gt.pipol) then
+ call gcont(theti,thetup,1.0d0,delta,ss,ssder)
+ else
+ call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
+ ssder=-ssder
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
+ implicit none
+ double precision x,x0,delta,f0,f1,fprim0,f,fprim
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ a1=fprim0*delta/(f1-f0)
+ a2=3.0d0-2.0d0*a1
+ a3=a1-2.0d0
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
+ fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
+ implicit none
+ double precision x,x0,delta,f0x,f1x,fprim0x,fx
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ a1=fprim0x*delta
+ a2=3*(f1x-f0x)-2*fprim0x*delta
+ a3=fprim0x*delta-2*(f1x-f0x)
+ fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
+ return
+ end
+C-----------------------------------------------------------------------------
+#ifdef CRYST_TOR
+C-----------------------------------------------------------------------------
+ subroutine etor(etors,edihcnstr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ etors_ii=0.0D0
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Proline-Proline pair is a special case...
+ if (itori.eq.3 .and. itori1.eq.3) then
+ if (phii.gt.-dwapi3) then
+ cosphi=dcos(3*phii)
+ fac=1.0D0/(1.0D0-cosphi)
+ etorsi=v1(1,3,3)*fac
+ etorsi=etorsi+etorsi
+ etors=etors+etorsi-v1(1,3,3)
+ if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
+ gloci=gloci-3*fac*etorsi*dsin(3*phii)
+ endif
+ do j=1,3
+ v1ij=v1(j+1,itori,itori1)
+ v2ij=v2(j+1,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ if (energy_dec) etors_ii=etors_ii+
+ & v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ else
+ do j=1,nterm_old
+ v1ij=v1(j,itori,itori1)
+ v2ij=v2(j,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ if (energy_dec) etors_ii=etors_ii+
+ & v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ endif
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'etor',i,etors_ii
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ enddo
+! 6/20/98 - dihedral angle constraints
+ edihcnstr=0.0d0
+ do i=1,ndih_constr
+ itori=idih_constr(i)
+ phii=phi(itori)
+ difi=phii-phi0(i)
+ if (difi.gt.drange(i)) then
+ difi=difi-drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ endif
+! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
+! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+ enddo
+! write (iout,*) 'edihcnstr',edihcnstr
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine etor_d(etors_d)
+ etors_d=0.0d0
+ return
+ end
+c----------------------------------------------------------------------------
+#else
+ subroutine etor(etors,edihcnstr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ etors_ii=0.0D0
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Regular cosine and sine terms
+ do j=1,nterm(itori,itori1)
+ v1ij=v1(j,itori,itori1)
+ v2ij=v2(j,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi
+ if (energy_dec) etors_ii=etors_ii+
+ & v1ij*cosphi+v2ij*sinphi
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+C Lorentz terms
+C v1
+C E = SUM ----------------------------------- - v1
+C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
+C
+ cosphi=dcos(0.5d0*phii)
+ sinphi=dsin(0.5d0*phii)
+ do j=1,nlor(itori,itori1)
+ vl1ij=vlor1(j,itori,itori1)
+ vl2ij=vlor2(j,itori,itori1)
+ vl3ij=vlor3(j,itori,itori1)
+ pom=vl2ij*cosphi+vl3ij*sinphi
+ pom1=1.0d0/(pom*pom+1.0d0)
+ etors=etors+vl1ij*pom1
+ if (energy_dec) etors_ii=etors_ii+
+ & vl1ij*pom1
+ pom=-pom*pom1*pom1
+ gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
+ enddo
+C Subtract the constant term
+ etors=etors-v0(itori,itori1)
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'etor',i,etors_ii-v0(itori,itori1)
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ enddo
+! 6/20/98 - dihedral angle constraints
+ edihcnstr=0.0d0
+c do i=1,ndih_constr
+ do i=idihconstr_start,idihconstr_end
+ itori=idih_constr(i)
+ phii=phi(itori)
+ difi=pinorm(phii-phi0(i))
+ if (difi.gt.drange(i)) then
+ difi=difi-drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ else
+ difi=0.0
+ endif
+cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
+cd & rad2deg*phi0(i), rad2deg*drange(i),
+cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+ enddo
+cd write (iout,*) 'edihcnstr',edihcnstr
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine etor_d(etors_d)
+C 6/23/01 Compute double torsional energy
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors_d=0.0D0
+ do i=iphid_start,iphid_end
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ itori2=itortyp(itype(i))
+ phii=phi(i)
+ phii1=phi(i+1)
+ gloci1=0.0D0
+ gloci2=0.0D0
+C Regular cosine and sine terms
+ do j=1,ntermd_1(itori,itori1,itori2)
+ v1cij=v1c(1,j,itori,itori1,itori2)
+ v1sij=v1s(1,j,itori,itori1,itori2)
+ v2cij=v1c(2,j,itori,itori1,itori2)
+ v2sij=v1s(2,j,itori,itori1,itori2)
+ cosphi1=dcos(j*phii)
+ sinphi1=dsin(j*phii)
+ cosphi2=dcos(j*phii1)
+ sinphi2=dsin(j*phii1)
+ etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
+ & v2cij*cosphi2+v2sij*sinphi2
+ gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
+ gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
+ enddo
+ do k=2,ntermd_2(itori,itori1,itori2)
+ do l=1,k-1
+ v1cdij = v2c(k,l,itori,itori1,itori2)
+ v2cdij = v2c(l,k,itori,itori1,itori2)
+ v1sdij = v2s(k,l,itori,itori1,itori2)
+ v2sdij = v2s(l,k,itori,itori1,itori2)
+ cosphi1p2=dcos(l*phii+(k-l)*phii1)
+ cosphi1m2=dcos(l*phii-(k-l)*phii1)
+ sinphi1p2=dsin(l*phii+(k-l)*phii1)
+ sinphi1m2=dsin(l*phii-(k-l)*phii1)
+ etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
+ gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
+ enddo
+ enddo
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
+ gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
+ enddo
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine eback_sc_corr(esccor)
+c 7/21/2007 Correlations between the backbone-local and side-chain-local
+c conformational states; temporarily implemented as differences
+c between UNRES torsional potentials (dependent on three types of
+c residues) and the torsional potentials dependent on all 20 types
+c of residues computed from AM1 energy surfaces of terminally-blocked
+c amino-acid residues.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.SCCOR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+ esccor=0.0D0
+ do i=iphi_start,iphi_end
+ esccor_ii=0.0D0
+ itori=itype(i-2)
+ itori1=itype(i-1)
+ phii=phi(i)
+ gloci=0.0D0
+ do j=1,nterm_sccor
+ v1ij=v1sccor(j,itori,itori1)
+ v2ij=v2sccor(j,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ esccor=esccor+v1ij*cosphi+v2ij*sinphi
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+ gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine multibody(ecorr)
+C This subroutine calculates multi-body contributions to energy following
+C the idea of Skolnick et al. If side chains I and J make a contact and
+C at the same time side chains I+1 and J+1 make a contact, an extra
+C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ double precision gx(3),gx1(3)
+ logical lprn
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(i2,20(1x,i2,f10.5))')
+ & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+ do i=nnt,nct-2
+
+ DO ISHIFT = 3,4
+
+ i1=i+ishift
+ num_conti=num_cont(i)
+ num_conti1=num_cont(i1)
+ do jj=1,num_conti
+ j=jcont(jj,i)
+ do kk=1,num_conti1
+ j1=jcont(kk,i1)
+ if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
+cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+cd & ' ishift=',ishift
+C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
+ endif ! j1==j+-ishift
+ enddo ! kk
+ enddo ! jj
+
+ ENDDO ! ISHIFT
+
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function esccorr(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+ eij=facont(jj,i)
+ ekl=facont(kk,k)
+cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
+C Calculate the multi-body contribution to energy.
+C Calculate multi-body contributions to the gradient.
+cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
+cd & k,l,(gacont(m,kk,k),m=1,3)
+ do m=1,3
+ gx(m) =ekl*gacont(m,jj,i)
+ gx1(m)=eij*gacont(m,kk,k)
+ gradxorr(m,i)=gradxorr(m,i)-gx(m)
+ gradxorr(m,j)=gradxorr(m,j)+gx(m)
+ gradxorr(m,k)=gradxorr(m,k)-gx1(m)
+ gradxorr(m,l)=gradxorr(m,l)+gx1(m)
+ enddo
+ do m=i,j-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
+ enddo
+ enddo
+ do m=k,l-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
+ enddo
+ enddo
+ esccorr=-eij*ekl
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+#ifdef MPI
+ include "mpif.h"
+ parameter (max_cont=maxconts)
+ parameter (max_dim=26)
+ integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
+ double precision zapas(max_dim,maxconts,max_fg_procs),
+ & zapas_recv(max_dim,maxconts,max_fg_procs)
+ common /przechowalnia/ zapas
+ integer status(MPI_STATUS_SIZE),req(maxconts*2),
+ & status_array(MPI_STATUS_SIZE,maxconts*2)
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.LOCAL'
+ double precision gx(3),gx1(3),time00
+ logical lprn,ldone
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+#ifdef MPI
+ n_corr=0
+ n_corr1=0
+ if (nfgtasks.le.1) goto 30
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values before RECEIVE:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ call flush(iout)
+ do i=1,ntask_cont_from
+ ncont_recv(i)=0
+ enddo
+ do i=1,ntask_cont_to
+ ncont_sent(i)=0
+ enddo
+c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
+c & ntask_cont_to
+C Make the list of contacts to send to send to other procesors
+c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
+c call flush(iout)
+ do i=iturn3_start,iturn3_end
+c write (iout,*) "make contact list turn3",i," num_cont",
+c & num_cont_hb(i)
+ call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
+ enddo
+ do i=iturn4_start,iturn4_end
+c write (iout,*) "make contact list turn4",i," num_cont",
+c & num_cont_hb(i)
+ call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
+ enddo
+ do ii=1,nat_sent
+ i=iat_sent(ii)
+c write (iout,*) "make contact list longrange",i,ii," num_cont",
+c & num_cont_hb(i)
+ do j=1,num_cont_hb(i)
+ do k=1,4
+ jjc=jcont_hb(j,i)
+ iproc=iint_sent_local(k,jjc,ii)
+c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
+ if (iproc.gt.0) then
+ ncont_sent(iproc)=ncont_sent(iproc)+1
+ nn=ncont_sent(iproc)
+ zapas(1,nn,iproc)=i
+ zapas(2,nn,iproc)=jjc
+ zapas(3,nn,iproc)=facont_hb(j,i)
+ zapas(4,nn,iproc)=ees0p(j,i)
+ zapas(5,nn,iproc)=ees0m(j,i)
+ zapas(6,nn,iproc)=gacont_hbr(1,j,i)
+ zapas(7,nn,iproc)=gacont_hbr(2,j,i)
+ zapas(8,nn,iproc)=gacont_hbr(3,j,i)
+ zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
+ zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
+ zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
+ zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
+ zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
+ zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
+ zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
+ zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
+ zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
+ zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
+ zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
+ zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
+ zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
+ zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
+ zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
+ zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
+ zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
+ zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
+ endif
+ enddo
+ enddo
+ enddo
+ if (lprn) then
+ write (iout,*)
+ & "Numbers of contacts to be sent to other processors",
+ & (ncont_sent(i),i=1,ntask_cont_to)
+ write (iout,*) "Contacts sent"
+ do ii=1,ntask_cont_to
+ nn=ncont_sent(ii)
+ iproc=itask_cont_to(ii)
+ write (iout,*) nn," contacts to processor",iproc,
+ & " of CONT_TO_COMM group"
+ do i=1,nn
+ write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
+ enddo
+ enddo
+ call flush(iout)
+ endif
+ CorrelType=477
+ CorrelID=fg_rank+1
+ CorrelType1=478
+ CorrelID1=nfgtasks+fg_rank+1
+ ireq=0
+C Receive the numbers of needed contacts from other processors
+ do ii=1,ntask_cont_from
+ iproc=itask_cont_from(ii)
+ ireq=ireq+1
+ call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
+ & FG_COMM,req(ireq),IERR)
+ enddo
+c write (iout,*) "IRECV ended"
+c call flush(iout)
+C Send the number of contacts needed by other processors
+ do ii=1,ntask_cont_to
+ iproc=itask_cont_to(ii)
+ ireq=ireq+1
+ call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
+ & FG_COMM,req(ireq),IERR)
+ enddo
+c write (iout,*) "ISEND ended"
+c write (iout,*) "number of requests (nn)",ireq
+ call flush(iout)
+ if (ireq.gt.0)
+ & call MPI_Waitall(ireq,req,status_array,ierr)
+c write (iout,*)
+c & "Numbers of contacts to be received from other processors",
+c & (ncont_recv(i),i=1,ntask_cont_from)
+c call flush(iout)
+C Receive contacts
+ ireq=0
+ do ii=1,ntask_cont_from
+ iproc=itask_cont_from(ii)
+ nn=ncont_recv(ii)
+c write (iout,*) "Receiving",nn," contacts from processor",iproc,
+c & " of CONT_TO_COMM group"
+ call flush(iout)
+ if (nn.gt.0) then
+ ireq=ireq+1
+ call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
+ & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
+c write (iout,*) "ireq,req",ireq,req(ireq)
+ endif
+ enddo
+C Send the contacts to processors that need them
+ do ii=1,ntask_cont_to
+ iproc=itask_cont_to(ii)
+ nn=ncont_sent(ii)
+c write (iout,*) nn," contacts to processor",iproc,
+c & " of CONT_TO_COMM group"
+ if (nn.gt.0) then
+ ireq=ireq+1
+ call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
+ & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
+c write (iout,*) "ireq,req",ireq,req(ireq)
+c do i=1,nn
+c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
+c enddo
+ endif
+ enddo
+c write (iout,*) "number of requests (contacts)",ireq
+c write (iout,*) "req",(req(i),i=1,4)
+c call flush(iout)
+ if (ireq.gt.0)
+ & call MPI_Waitall(ireq,req,status_array,ierr)
+ do iii=1,ntask_cont_from
+ iproc=itask_cont_from(iii)
+ nn=ncont_recv(iii)
+ if (lprn) then
+ write (iout,*) "Received",nn," contacts from processor",iproc,
+ & " of CONT_FROM_COMM group"
+ call flush(iout)
+ do i=1,nn
+ write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
+ enddo
+ call flush(iout)
+ endif
+ do i=1,nn
+ ii=zapas_recv(1,i,iii)
+c Flag the received contacts to prevent double-counting
+ jj=-zapas_recv(2,i,iii)
+c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
+c call flush(iout)
+ nnn=num_cont_hb(ii)+1
+ num_cont_hb(ii)=nnn
+ jcont_hb(nnn,ii)=jj
+ facont_hb(nnn,ii)=zapas_recv(3,i,iii)
+ ees0p(nnn,ii)=zapas_recv(4,i,iii)
+ ees0m(nnn,ii)=zapas_recv(5,i,iii)
+ gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
+ gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
+ gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
+ gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
+ gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
+ gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
+ gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
+ gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
+ gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
+ gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
+ gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
+ gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
+ gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
+ gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
+ gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
+ gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
+ gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
+ gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
+ gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
+ gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
+ gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
+ enddo
+ enddo
+ call flush(iout)
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values after receive:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i3,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ call flush(iout)
+ endif
+ 30 continue
+#endif
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i3,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the local-electrostatic correlation terms
+ do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ jp=iabs(j)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+ jp1=iabs(j1)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
+ & .or. j.lt.0 .and. j1.gt.0) .and.
+ & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'ecorrh',i,j,ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+ n_corr=n_corr+1
+ else if (j1.eq.j) then
+C Contacts I-J and I-(J+1) occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
+ endif
+ enddo ! kk
+ do kk=1,num_conti
+ j1=jcont_hb(kk,i)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1) then
+C Contacts I-J and (I+1)-J occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
+ endif ! j1==j+1
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine add_hb_contact(ii,jj,itask)
+ implicit real*8 (a-h,o-z)
+ include "DIMENSIONS"
+ include "COMMON.IOUNITS"
+ integer max_cont
+ integer max_dim
+ parameter (max_cont=maxconts)
+ parameter (max_dim=26)
+ include "COMMON.CONTACTS"
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ double precision zapas(max_dim,maxconts,max_fg_procs),
+ & zapas_recv(max_dim,maxconts,max_fg_procs)
+ common /przechowalnia/ zapas
+ integer i,j,ii,jj,iproc,itask(4),nn
+c write (iout,*) "itask",itask
+ do i=1,2
+ iproc=itask(i)
+ if (iproc.gt.0) then
+ do j=1,num_cont_hb(ii)
+ jjc=jcont_hb(j,ii)
+c write (iout,*) "i",ii," j",jj," jjc",jjc
+ if (jjc.eq.jj) then
+ ncont_sent(iproc)=ncont_sent(iproc)+1
+ nn=ncont_sent(iproc)
+ zapas(1,nn,iproc)=ii
+ zapas(2,nn,iproc)=jjc
+ zapas(3,nn,iproc)=facont_hb(j,ii)
+ zapas(4,nn,iproc)=ees0p(j,ii)
+ zapas(5,nn,iproc)=ees0m(j,ii)
+ zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
+ zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
+ zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
+ zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
+ zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
+ zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
+ zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
+ zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
+ zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
+ zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
+ zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
+ zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
+ zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
+ zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
+ zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
+ zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
+ zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
+ zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
+ zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
+ zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
+ zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
+ exit
+ endif
+ enddo
+ endif
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
+ & n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+#ifdef MPI
+ include "mpif.h"
+ parameter (max_cont=maxconts)
+ parameter (max_dim=70)
+ integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
+ double precision zapas(max_dim,maxconts,max_fg_procs),
+ & zapas_recv(max_dim,maxconts,max_fg_procs)
+ common /przechowalnia/ zapas
+ integer status(MPI_STATUS_SIZE),req(maxconts*2),
+ & status_array(MPI_STATUS_SIZE,maxconts*2)
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.CONTROL'
+ double precision gx(3),gx1(3)
+ integer num_cont_hb_old(maxres)
+ logical lprn,ldone
+ double precision eello4,eello5,eelo6,eello_turn6
+ external eello4,eello5,eello6,eello_turn6
+C Set lprn=.true. for debugging
+ lprn=.false.
+ eturn6=0.0d0
+#ifdef MPI
+ do i=1,nres
+ num_cont_hb_old(i)=num_cont_hb(i)
+ enddo
+ n_corr=0
+ n_corr1=0
+ if (nfgtasks.le.1) goto 30
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values before RECEIVE:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ call flush(iout)
+ do i=1,ntask_cont_from
+ ncont_recv(i)=0
+ enddo
+ do i=1,ntask_cont_to
+ ncont_sent(i)=0
+ enddo
+c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
+c & ntask_cont_to
+C Make the list of contacts to send to send to other procesors
+ do i=iturn3_start,iturn3_end
+c write (iout,*) "make contact list turn3",i," num_cont",
+c & num_cont_hb(i)
+ call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
+ enddo
+ do i=iturn4_start,iturn4_end
+c write (iout,*) "make contact list turn4",i," num_cont",
+c & num_cont_hb(i)
+ call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
+ enddo
+ do ii=1,nat_sent
+ i=iat_sent(ii)
+c write (iout,*) "make contact list longrange",i,ii," num_cont",
+c & num_cont_hb(i)
+ do j=1,num_cont_hb(i)
+ do k=1,4
+ jjc=jcont_hb(j,i)
+ iproc=iint_sent_local(k,jjc,ii)
+c write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
+ if (iproc.ne.0) then
+ ncont_sent(iproc)=ncont_sent(iproc)+1
+ nn=ncont_sent(iproc)
+ zapas(1,nn,iproc)=i
+ zapas(2,nn,iproc)=jjc
+ zapas(3,nn,iproc)=d_cont(j,i)
+ ind=3
+ do kk=1,3
+ ind=ind+1
+ zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
+ enddo
+ do kk=1,2
+ do ll=1,2
+ ind=ind+1
+ zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
+ enddo
+ enddo
+ do jj=1,5
+ do kk=1,3
+ do ll=1,2
+ do mm=1,2
+ ind=ind+1
+ zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ endif
+ enddo
+ enddo
+ enddo
+ if (lprn) then
+ write (iout,*)
+ & "Numbers of contacts to be sent to other processors",
+ & (ncont_sent(i),i=1,ntask_cont_to)
+ write (iout,*) "Contacts sent"
+ do ii=1,ntask_cont_to
+ nn=ncont_sent(ii)
+ iproc=itask_cont_to(ii)
+ write (iout,*) nn," contacts to processor",iproc,
+ & " of CONT_TO_COMM group"
+ do i=1,nn
+ write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
+ enddo
+ enddo
+ call flush(iout)
+ endif
+ CorrelType=477
+ CorrelID=fg_rank+1
+ CorrelType1=478
+ CorrelID1=nfgtasks+fg_rank+1
+ ireq=0
+C Receive the numbers of needed contacts from other processors
+ do ii=1,ntask_cont_from
+ iproc=itask_cont_from(ii)
+ ireq=ireq+1
+ call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,
+ & FG_COMM,req(ireq),IERR)
+ enddo
+c write (iout,*) "IRECV ended"
+c call flush(iout)
+C Send the number of contacts needed by other processors
+ do ii=1,ntask_cont_to
+ iproc=itask_cont_to(ii)
+ ireq=ireq+1
+ call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,
+ & FG_COMM,req(ireq),IERR)
+ enddo
+c write (iout,*) "ISEND ended"
+c write (iout,*) "number of requests (nn)",ireq
+ call flush(iout)
+ if (ireq.gt.0)
+ & call MPI_Waitall(ireq,req,status_array,ierr)
+c write (iout,*)
+c & "Numbers of contacts to be received from other processors",
+c & (ncont_recv(i),i=1,ntask_cont_from)
+c call flush(iout)
+C Receive contacts
+ ireq=0
+ do ii=1,ntask_cont_from
+ iproc=itask_cont_from(ii)
+ nn=ncont_recv(ii)
+c write (iout,*) "Receiving",nn," contacts from processor",iproc,
+c & " of CONT_TO_COMM group"
+ call flush(iout)
+ if (nn.gt.0) then
+ ireq=ireq+1
+ call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,
+ & MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
+c write (iout,*) "ireq,req",ireq,req(ireq)
+ endif
+ enddo
+C Send the contacts to processors that need them
+ do ii=1,ntask_cont_to
+ iproc=itask_cont_to(ii)
+ nn=ncont_sent(ii)
+c write (iout,*) nn," contacts to processor",iproc,
+c & " of CONT_TO_COMM group"
+ if (nn.gt.0) then
+ ireq=ireq+1
+ call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,
+ & iproc,CorrelType1,FG_COMM,req(ireq),IERR)
+c write (iout,*) "ireq,req",ireq,req(ireq)
+c do i=1,nn
+c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
+c enddo
+ endif
+ enddo
+c write (iout,*) "number of requests (contacts)",ireq
+c write (iout,*) "req",(req(i),i=1,4)
+c call flush(iout)
+ if (ireq.gt.0)
+ & call MPI_Waitall(ireq,req,status_array,ierr)
+ do iii=1,ntask_cont_from
+ iproc=itask_cont_from(iii)
+ nn=ncont_recv(iii)
+ if (lprn) then
+ write (iout,*) "Received",nn," contacts from processor",iproc,
+ & " of CONT_FROM_COMM group"
+ call flush(iout)
+ do i=1,nn
+ write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
+ enddo
+ call flush(iout)
+ endif
+ do i=1,nn
+ ii=zapas_recv(1,i,iii)
+c Flag the received contacts to prevent double-counting
+ jj=-zapas_recv(2,i,iii)
+c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
+c call flush(iout)
+ nnn=num_cont_hb(ii)+1
+ num_cont_hb(ii)=nnn
+ jcont_hb(nnn,ii)=jj
+ d_cont(nnn,ii)=zapas_recv(3,i,iii)
+ ind=3
+ do kk=1,3
+ ind=ind+1
+ grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
+ enddo
+ do kk=1,2
+ do ll=1,2
+ ind=ind+1
+ a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
+ enddo
+ enddo
+ do jj=1,5
+ do kk=1,3
+ do ll=1,2
+ do mm=1,2
+ ind=ind+1
+ a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ call flush(iout)
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values after receive:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i3,5f6.3))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
+ & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
+ enddo
+ call flush(iout)
+ endif
+ 30 continue
+#endif
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,5f6.3))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
+ & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the dipole-dipole interaction energies
+ if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+ do i=iatel_s,iatel_e+1
+ num_conti=num_cont_hb(i)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+#ifdef MOMENT
+ call dipole(i,j,jj)
+#endif
+ enddo
+ enddo
+ endif
+C Calculate the local-electrostatic correlation terms
+c write (iout,*) "gradcorr5 in eello5 before loop"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
+c write (iout,*) "corr loop i",i
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ jp=iabs(j)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+ jp1=iabs(j1)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+c if (j1.eq.j+1 .or. j1.eq.j-1) then
+ if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
+ & .or. j.lt.0 .and. j1.gt.0) .and.
+ & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ n_corr=n_corr+1
+ sqd1=dsqrt(d_cont(jj,i))
+ sqd2=dsqrt(d_cont(kk,i1))
+ sred_geom = sqd1*sqd2
+ IF (sred_geom.lt.cutoff_corr) THEN
+ call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
+ & ekont,fprimcont)
+cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
+cd & ' jj=',jj,' kk=',kk
+ fac_prim1=0.5d0*sqd2/sqd1*fprimcont
+ fac_prim2=0.5d0*sqd1/sqd2*fprimcont
+ do l=1,3
+ g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
+ g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
+ enddo
+ n_corr1=n_corr1+1
+cd write (iout,*) 'sred_geom=',sred_geom,
+cd & ' ekont=',ekont,' fprim=',fprimcont,
+cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
+cd write (iout,*) "g_contij",g_contij
+cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
+cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
+ call calc_eello(i,jp,i+1,jp1,jj,kk)
+ if (wcorr4.gt.0.0d0)
+ & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
+ if (energy_dec.and.wcorr4.gt.0.0d0)
+ 1 write (iout,'(a6,4i5,0pf7.3)')
+ 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
+c write (iout,*) "gradcorr5 before eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ if (wcorr5.gt.0.0d0)
+ & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
+c write (iout,*) "gradcorr5 after eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ if (energy_dec.and.wcorr5.gt.0.0d0)
+ 1 write (iout,'(a6,4i5,0pf7.3)')
+ 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
+cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
+cd write(2,*)'ijkl',i,jp,i+1,jp1
+ if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
+ & .or. wturn6.eq.0.0d0))then
+cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
+ ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
+ if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
+ 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
+cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
+cd & 'ecorr6=',ecorr6
+cd write (iout,'(4e15.5)') sred_geom,
+cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
+cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
+cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
+ else if (wturn6.gt.0.0d0
+ & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
+cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
+ eturn6=eturn6+eello_turn6(i,jj,kk)
+ if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
+ 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
+cd write (2,*) 'multibody_eello:eturn6',eturn6
+ endif
+ ENDIF
+1111 continue
+ endif
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ do i=1,nres
+ num_cont_hb(i)=num_cont_hb_old(i)
+ enddo
+c write (iout,*) "gradcorr5 in eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine add_hb_contact_eello(ii,jj,itask)
+ implicit real*8 (a-h,o-z)
+ include "DIMENSIONS"
+ include "COMMON.IOUNITS"
+ integer max_cont
+ integer max_dim
+ parameter (max_cont=maxconts)
+ parameter (max_dim=70)
+ include "COMMON.CONTACTS"
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ double precision zapas(max_dim,maxconts,max_fg_procs),
+ & zapas_recv(max_dim,maxconts,max_fg_procs)
+ common /przechowalnia/ zapas
+ integer i,j,ii,jj,iproc,itask(4),nn
+c write (iout,*) "itask",itask
+ do i=1,2
+ iproc=itask(i)
+ if (iproc.gt.0) then
+ do j=1,num_cont_hb(ii)
+ jjc=jcont_hb(j,ii)
+c write (iout,*) "send turns i",ii," j",jj," jjc",jjc
+ if (jjc.eq.jj) then
+ ncont_sent(iproc)=ncont_sent(iproc)+1
+ nn=ncont_sent(iproc)
+ zapas(1,nn,iproc)=ii
+ zapas(2,nn,iproc)=jjc
+ zapas(3,nn,iproc)=d_cont(j,ii)
+ ind=3
+ do kk=1,3
+ ind=ind+1
+ zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
+ enddo
+ do kk=1,2
+ do ll=1,2
+ ind=ind+1
+ zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
+ enddo
+ enddo
+ do jj=1,5
+ do kk=1,3
+ do ll=1,2
+ do mm=1,2
+ ind=ind+1
+ zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
+ enddo
+ enddo
+ enddo
+ enddo
+ exit
+ endif
+ enddo
+ endif
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+ eij=facont_hb(jj,i)
+ ekl=facont_hb(kk,k)
+ ees0pij=ees0p(jj,i)
+ ees0pkl=ees0p(kk,k)
+ ees0mij=ees0m(jj,i)
+ ees0mkl=ees0m(kk,k)
+ ekont=eij*ekl
+ ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
+cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
+C Following 4 lines for diagnostics.
+cd ees0pkl=0.0D0
+cd ees0pij=1.0D0
+cd ees0mkl=0.0D0
+cd ees0mij=1.0D0
+c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
+c & 'Contacts ',i,j,
+c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
+c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
+c & 'gradcorr_long'
+C Calculate the multi-body contribution to energy.
+c ecorr=ecorr+ekont*ees
+C Calculate multi-body contributions to the gradient.
+ coeffpees0pij=coeffp*ees0pij
+ coeffmees0mij=coeffm*ees0mij
+ coeffpees0pkl=coeffp*ees0pkl
+ coeffmees0mkl=coeffm*ees0mkl
+ do ll=1,3
+cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
+ gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
+ & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb1(ll,jj,i))
+ gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
+ & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb2(ll,jj,i))
+cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
+ gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
+ & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb1(ll,kk,k))
+ gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
+ & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb2(ll,kk,k))
+ gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
+ & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb3(ll,jj,i))
+ gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
+ gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
+ gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
+ & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb3(ll,kk,k))
+ gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
+ gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
+c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
+ enddo
+c write (iout,*)
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+
+cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
+cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
+cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+
+cgrad & ees*eij*gacont_hbr(ll,kk,k)-
+cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
+cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
+cgrad enddo
+cgrad enddo
+c write (iout,*) "ehbcorr",ekont*ees
+ ehbcorr=ekont*ees
+ return
+ end
+#ifdef MOMENT
+C---------------------------------------------------------------------------
+ subroutine dipole(i,j,jj)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
+ & auxmat(2,2)
+ iti1 = itortyp(itype(i+1))
+ if (j.lt.nres-1) then
+ itj1 = itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ do iii=1,2
+ dipi(iii,1)=Ub2(iii,i)
+ dipderi(iii)=Ub2der(iii,i)
+ dipi(iii,2)=b1(iii,iti1)
+ dipj(iii,1)=Ub2(iii,j)
+ dipderj(iii)=Ub2der(iii,j)
+ dipj(iii,2)=b1(iii,itj1)
+ enddo
+ kkk=0
+ do iii=1,2
+ call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
+ do jjj=1,2
+ kkk=kkk+1
+ dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ do kkk=1,5
+ do lll=1,3
+ mmm=0
+ do iii=1,2
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
+ & auxvec(1))
+ do jjj=1,2
+ mmm=mmm+1
+ dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ enddo
+ enddo
+ call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
+ call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
+ enddo
+ call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
+ enddo
+ return
+ end
+#endif
+C---------------------------------------------------------------------------
+ subroutine calc_eello(i,j,k,l,jj,kk)
+C
+C This subroutine computes matrices and vectors needed to calculate
+C the fourth-, fifth-, and sixth-order local-electrostatic terms.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
+ & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
+ logical lprn
+ common /kutas/ lprn
+cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
+cd & ' jj=',jj,' kk=',kk
+cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
+cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
+cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
+ do iii=1,2
+ do jjj=1,2
+ aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
+ aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
+ enddo
+ enddo
+ call transpose2(aa1(1,1),aa1t(1,1))
+ call transpose2(aa2(1,1),aa2t(1,1))
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
+ & aa1tder(1,1,lll,kkk))
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
+ & aa2tder(1,1,lll,kkk))
+ enddo
+ enddo
+ if (l.eq.j+1) then
+C parallel orientation of the two CA-CA-CA frames.
+ if (i.gt.1) then
+ iti=itortyp(itype(i))
+ else
+ iti=ntortyp+1
+ endif
+ itk1=itortyp(itype(k+1))
+ itj=itortyp(itype(j))
+ if (l.lt.nres-1) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+C A1 kernel(j+1) A2T
+cd do iii=1,2
+cd write (iout,'(3f10.5,5x,3f10.5)')
+cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
+cd enddo
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
+ & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ lprn=.false.
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
+ & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+cd lprn=.false.
+cd if (lprn) then
+cd write (2,*) 'In calc_eello6'
+cd do iii=1,2
+cd write (2,*) 'iii=',iii
+cd do kkk=1,5
+cd write (2,*) 'kkk=',kkk
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+cd enddo
+cd enddo
+cd enddo
+cd endif
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A1T kernel(i+1) A2
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ else
+C Antiparallel orientation of the two CA-CA-CA frames.
+ if (i.gt.1) then
+ iti=itortyp(itype(i))
+ else
+ iti=ntortyp+1
+ endif
+ itk1=itortyp(itype(k+1))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+ if (j.lt.nres-1) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+C A2 kernel(j-1)T A1T
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
+ & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
+ & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A2T kernel(i+1)T A1
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
+ & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,iti),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,itl),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ endif
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
+ & KK,KKderg,AKA,AKAderg,AKAderx)
+ implicit none
+ integer nderg
+ logical transp
+ double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
+ & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
+ & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
+ integer iii,kkk,lll
+ integer jjj,mmm
+ logical lprn
+ common /kutas/ lprn
+ call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
+ do iii=1,nderg
+ call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
+ & AKAderg(1,1,iii))
+ enddo
+cd if (lprn) write (2,*) 'In kernel'
+ do kkk=1,5
+cd if (lprn) write (2,*) 'kkk=',kkk
+ do lll=1,3
+ call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=1'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
+cd enddo
+cd endif
+ call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=2'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
+cd enddo
+cd endif
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello4(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
+cd eello4=0.0d0
+cd return
+cd endif
+cd print *,'eello4:',i,j,k,l,jj,kk
+cd write (2,*) 'i',i,' j',j,' k',k,' l',l
+cd call checkint4(i,j,k,l,jj,kk,eel4_num)
+cold eij=facont_hb(jj,i)
+cold ekl=facont_hb(kk,k)
+cold ekont=eij*ekl
+ eel4=-EAEA(1,1,1)-EAEA(2,2,1)
+cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
+ gcorr_loc(k-1)=gcorr_loc(k-1)
+ & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
+ if (l.eq.j+1) then
+ gcorr_loc(l-1)=gcorr_loc(l-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ else
+ gcorr_loc(j-1)=gcorr_loc(j-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
+ & -EAEAderx(2,2,lll,kkk,iii,1)
+cd derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd gcorr_loc(l-1)=0.0d0
+cd gcorr_loc(j-1)=0.0d0
+cd gcorr_loc(k-1)=0.0d0
+cd eel4=1.0d0
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l,
+cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel4*g_contij(ll,1)
+cgrad ggg2(ll)=eel4*g_contij(ll,2)
+ glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
+ glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
+cgrad ghalf=0.5d0*ggg1(ll)
+ gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
+ gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
+ gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
+ gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
+cgrad ghalf=0.5d0*ggg2(ll)
+ gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
+ gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
+ gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
+ gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
+ enddo
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,gcorr_loc(iii)
+cd enddo
+ eello4=ekont*eel4
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello4',ekont*eel4
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello5(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
+ double precision ggg1(3),ggg2(3)
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel chains C
+C C
+C o o o o C
+C /l\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j| o |l1 | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C Antiparallel chains C
+C C
+C o o o o C
+C /j\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j1| o |l | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C o denotes a local interaction, vertical lines an electrostatic interaction. C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
+cd eello5=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ itk=itortyp(itype(k))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+ eello5_1=0.0d0
+ eello5_2=0.0d0
+ eello5_3=0.0d0
+ eello5_4=0.0d0
+cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
+cd & eel5_3_num,eel5_4_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l
+cd goto 1111
+C Contribution from the graph I.
+cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
+cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+C Explicit gradient in virtual-dihedral angles.
+ if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ if (l.eq.j+1) then
+ if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ else
+ if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+ enddo
+ enddo
+ enddo
+c goto 1112
+c1111 continue
+C Contribution from graph II
+ call transpose2(EE(1,1,itk),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ if (l.eq.j+1) then
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ else
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+cd1111 continue
+ if (l.eq.j+1) then
+cd goto 1110
+C Parallel orientation
+C Contribution from graph III
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+ call transpose2(EUgder(1,1,l),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+C Contribution from graph IV
+cd1110 continue
+ call transpose2(EE(1,1,itl),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+ enddo
+ enddo
+ enddo
+ else
+C Antiparallel orientation
+C Contribution from graph III
+c goto 1110
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+ call transpose2(EUgder(1,1,j),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+C Contribution from graph IV
+1110 continue
+ call transpose2(EE(1,1,itj),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+ enddo
+ enddo
+ enddo
+ endif
+1112 continue
+ eel5=eello5_1+eello5_2+eello5_3+eello5_4
+cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
+cd write (2,*) 'ijkl',i,j,k,l
+cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
+cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
+cd endif
+cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
+cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
+cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
+cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
+C 2/11/08 AL Gradients over DC's connecting interacting sites will be
+C summed up outside the subrouine as for the other subroutines
+C handling long-range interactions. The old code is commented out
+C with "cgrad" to keep track of changes.
+ do ll=1,3
+cgrad ggg1(ll)=eel5*g_contij(ll,1)
+cgrad ggg2(ll)=eel5*g_contij(ll,2)
+ gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
+ gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
+c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
+c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
+c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
+c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
+c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
+c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
+c & gradcorr5ij,
+c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
+cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
+ gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
+ gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
+ gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
+cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
+cgrad ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
+ gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
+ gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
+ gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
+ enddo
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+c1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr5_loc(iii)
+cd enddo
+ eello5=ekont*eel5
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello5',ekont*eel5
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ eello6_1=0.0d0
+ eello6_2=0.0d0
+ eello6_3=0.0d0
+ eello6_4=0.0d0
+ eello6_5=0.0d0
+ eello6_6=0.0d0
+cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
+cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ if (l.eq.j+1) then
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(j,i,l,k,2,.false.)
+ eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
+ eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
+ else
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(l,k,j,i,2,.true.)
+ eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+ else
+ eello6_5=0.0d0
+ endif
+ eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
+ endif
+C If turn contributions are considered, they will be handled separately.
+ eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
+cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
+cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
+cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
+cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
+cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
+cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
+cd goto 1112
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel6*g_contij(ll,1)
+cgrad ggg2(ll)=eel6*g_contij(ll,2)
+cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
+ gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
+ gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
+ gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
+ gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
+ gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
+cgrad ghalf=0.5d0*ggg2(ll)
+cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
+cd ghalf=0.0d0
+ gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
+ gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
+ gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
+ gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
+ enddo
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ eello6=ekont*eel6
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello6',ekont*eel6
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6_graph1(i,j,k,l,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
+ logical swap
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ /j\ C
+C / \ / \ C
+C /| o | | o |\ C
+C \ j|/k\| / \ |/k\|l / C
+C \ / \ / \ / \ / C
+C o o o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ itk=itortyp(itype(k))
+ s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
+ vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
+ eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
+ if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
+ & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
+ & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
+ & +scalar2(vv(1),Dtobr2der(1,i)))
+ call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
+ vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
+ if (l.eq.j+1) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ endif
+ call transpose2(EUgCder(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
+ & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
+ & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
+ do iii=1,2
+ if (swap) then
+ ind=3-iii
+ else
+ ind=iii
+ endif
+ do kkk=1,5
+ do lll=1,3
+ s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
+ & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
+ vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
+ & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+ derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ logical swap
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C \ /l\ /j\ / C
+C \ / \ / \ / C
+C o| o | | o |o C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
+C AL 7/4/01 s1 would occur in the sixth-order moment,
+C but not in a cluster cumulant
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph2=-(s1+s2+s3+s4)
+#else
+ eello6_graph2=-(s2+s3+s4)
+#endif
+c eello6_graph2=-s3
+C Derivatives in gamma(i-1)
+ if (i.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(1,jj,i)*dip(1,kk,k)
+#endif
+ s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (j.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(3,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
+ call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
+ endif
+C Derivatives in gamma(l-1) or gamma(j-1)
+ if (l.gt.1) then
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(3,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ else
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
+ endif
+C Cartesian derivatives.
+ if (lprn) then
+ write (2,*) 'In eello6_graph2'
+ do iii=1,2
+ write (2,*) 'iii=',iii
+ do kkk=1,5
+ write (2,*) 'kkk=',kkk
+ do jjj=1,2
+ write (2,'(3(2f10.5),5x)')
+ & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+ enddo
+ enddo
+ enddo
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
+ else
+ s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
+ endif
+#endif
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
+ & auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
+ & auxvec(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C j|/k\| / |/k\|l / C
+C / \ / / \ / C
+C / o / o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+ iti=itortyp(itype(i))
+ if (j.lt.nres-1) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ itk=itortyp(itype(k))
+ itk1=itortyp(itype(k+1))
+ if (l.lt.nres-1) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+#ifdef MOMENT
+ s1=dip(4,jj,i)*dip(4,kk,k)
+#endif
+ call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ call transpose2(EE(1,1,itk),auxmat(1,1))
+ call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
+cd & "sum",-(s2+s3+s4)
+#ifdef MOMENT
+ eello6_graph3=-(s1+s2+s3+s4)
+#else
+ eello6_graph3=-(s2+s3+s4)
+#endif
+c eello6_graph3=-s4
+C Derivatives in gamma(k-1)
+ call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
+C Derivatives in gamma(l-1)
+ call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
+ else
+ s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
+ & auxvec(1))
+ s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
+ call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
+ & auxvec(1))
+ s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxmat1(2,2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o \ o \ C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+cd write (2,*) 'eello_graph4: wturn6',wturn6
+ iti=itortyp(itype(i))
+ itj=itortyp(itype(j))
+ if (j.lt.nres-1) then
+ itj1=itortyp(itype(j+1))
+ else
+ itj1=ntortyp+1
+ endif
+ itk=itortyp(itype(k))
+ if (k.lt.nres-1) then
+ itk1=itortyp(itype(k+1))
+ else
+ itk1=ntortyp+1
+ endif
+ itl=itortyp(itype(l))
+ if (l.lt.nres-1) then
+ itl1=itortyp(itype(l+1))
+ else
+ itl1=ntortyp+1
+ endif
+cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
+cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
+cd & ' itl',itl,' itl1',itl1
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dip(3,kk,k)
+ else
+ s1=dip(2,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph4=-(s1+s2+s3+s4)
+#else
+ eello6_graph4=-(s2+s3+s4)
+#endif
+C Derivatives in gamma(i-1)
+ if (i.gt.1) then
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dipderg(2,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderg(4,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+cd write (2,*) 'turn6 derivatives'
+#ifdef MOMENT
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderg(2,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderg(4,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
+ endif
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (l.eq.j+1 .and. l.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+ else if (j.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+ gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
+ endif
+ endif
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ if (imat.eq.1) then
+ s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
+ endif
+ else
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
+ endif
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
+ & auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,itj1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
+ else
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,itl1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
+ endif
+ call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (swap) then
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s1+s2+s4)
+#else
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s2+s4)
+#endif
+ derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
+ else
+#ifdef MOMENT
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
+#endif
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ else
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (l.eq.j+1) then
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ endif
+ endif
+ enddo
+ enddo
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello_turn6(i,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
+ & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
+ & ggg1(3),ggg2(3)
+ double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
+ & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
+C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
+C the respective energy moment and not to the cluster cumulant.
+ s1=0.0d0
+ s8=0.0d0
+ s13=0.0d0
+c
+ eello_turn6=0.0d0
+ j=i+4
+ k=i+1
+ l=i+3
+ iti=itortyp(itype(i))
+ itk=itortyp(itype(k))
+ itk1=itortyp(itype(k+1))
+ itl=itortyp(itype(l))
+ itj=itortyp(itype(j))
+cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
+cd write (2,*) 'i',i,' k',k,' j',j,' l',l
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+cd call checkint_turn6(i,jj,kk,eel_turn6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx_turn(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+cd eello6_5=0.0d0
+cd write (2,*) 'eello6_5',eello6_5
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
+ ss1=scalar2(Ub2(1,i+2),b1(1,itl))
+ s1 = (auxmat(1,1)+auxmat(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+ call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
+ s2 = scalar2(b1(1,itk),vtemp1(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atemp(1,1))
+ call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
+ call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
+ s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
+ s12 = scalar2(Ub2(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
+ call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
+ call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
+ ss13 = scalar2(b1(1,itk),vtemp4(1))
+ s13 = (gtemp(1,1)+gtemp(2,2))*ss13
+#endif
+c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
+c s1=0.0d0
+c s2=0.0d0
+c s8=0.0d0
+c s12=0.0d0
+c s13=0.0d0
+ eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
+C Derivatives in gamma(i+2)
+ s1d =0.0d0
+ s8d =0.0d0
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+ call transpose2(AEAderg(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+ gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
+C Derivatives in gamma(i+3)
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
+#endif
+ call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
+ call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
+ s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
+#endif
+ s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Derivatives in gamma(i+4)
+ call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+C s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
+#else
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
+#endif
+C Derivatives in gamma(i+5)
+#ifdef MOMENT
+ call transpose2(AEAderg(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
+ call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
+#endif
+ call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
+ ss13d = scalar2(b1(1,itk),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Cartesian derivatives
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
+ & vtemp1d(1))
+ s2d = scalar2(b1(1,itk),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*
+ & scalar2(cc(1,1,itl),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
+ & auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*(s1d+s2d)
+#else
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*s2d
+#endif
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*(s8d+s12d)
+#else
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*s12d
+#endif
+ enddo
+ enddo
+ enddo
+#ifdef MOMENT
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
+ & achuj_tempd(1,1))
+ call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d=(gtempd(1,1)+gtempd(2,2))*ss13
+ derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
+ & vtemp4d(1))
+ ss13d = scalar2(b1(1,itk),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+ derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
+ enddo
+ enddo
+#endif
+cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
+cd & 16*eel_turn6_num
+cd goto 1112
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
+cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
+ gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
+ gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
+ & +ekont*derx_turn(ll,2,1)
+ gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
+ gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
+ & +ekont*derx_turn(ll,4,1)
+ gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
+ gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
+ gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
+cgrad ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
+ & +ekont*derx_turn(ll,2,2)
+ gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
+ gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
+ & +ekont*derx_turn(ll,4,2)
+ gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
+ gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
+ gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
+ enddo
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ eello_turn6=ekont*eel_turn6
+cd write (2,*) 'ekont',ekont
+cd write (2,*) 'eel_turn6',ekont*eel_turn6
+ return
+ end
+
+C-----------------------------------------------------------------------------
+ double precision function scalar(u,v)
+!DIR$ INLINEALWAYS scalar
+#ifndef OSF
+cDEC$ ATTRIBUTES FORCEINLINE::scalar
+#endif
+ implicit none
+ double precision u(3),v(3)
+cd double precision sc
+cd integer i
+cd sc=0.0d0
+cd do i=1,3
+cd sc=sc+u(i)*v(i)
+cd enddo
+cd scalar=sc
+
+ scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
+ return
+ end
+crc-------------------------------------------------
+ SUBROUTINE MATVEC2(A1,V1,V2)
+!DIR$ INLINEALWAYS MATVEC2
+#ifndef OSF
+cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
+#endif
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),V1(2),V2(2)
+c DO 1 I=1,2
+c VI=0.0
+c DO 3 K=1,2
+c 3 VI=VI+A1(I,K)*V1(K)
+c Vaux(I)=VI
+c 1 CONTINUE
+
+ vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
+ vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
+
+ v2(1)=vaux1
+ v2(2)=vaux2
+ END
+C---------------------------------------
+ SUBROUTINE MATMAT2(A1,A2,A3)
+#ifndef OSF
+cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
+#endif
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),A2(2,2),A3(2,2)
+c DIMENSION AI3(2,2)
+c DO J=1,2
+c A3IJ=0.0
+c DO K=1,2
+c A3IJ=A3IJ+A1(I,K)*A2(K,J)
+c enddo
+c A3(I,J)=A3IJ
+c enddo
+c enddo
+
+ ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
+ ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
+ ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
+ ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
+
+ A3(1,1)=AI3_11
+ A3(2,1)=AI3_21
+ A3(1,2)=AI3_12
+ A3(2,2)=AI3_22
+ END
+
+c-------------------------------------------------------------------------
+ double precision function scalar2(u,v)
+!DIR$ INLINEALWAYS scalar2
+ implicit none
+ double precision u(2),v(2)
+ double precision sc
+ integer i
+ scalar2=u(1)*v(1)+u(2)*v(2)
+ return
+ end
+
+C-----------------------------------------------------------------------------
+
+ subroutine transpose2(a,at)
+!DIR$ INLINEALWAYS transpose2
+#ifndef OSF
+cDEC$ ATTRIBUTES FORCEINLINE::transpose2
+#endif
+ implicit none
+ double precision a(2,2),at(2,2)
+ at(1,1)=a(1,1)
+ at(1,2)=a(2,1)
+ at(2,1)=a(1,2)
+ at(2,2)=a(2,2)
+ return
+ end
+c--------------------------------------------------------------------------
+ subroutine transpose(n,a,at)
+ implicit none
+ integer n,i,j
+ double precision a(n,n),at(n,n)
+ do i=1,n
+ do j=1,n
+ at(j,i)=a(i,j)
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine prodmat3(a1,a2,kk,transp,prod)
+!DIR$ INLINEALWAYS prodmat3
+#ifndef OSF
+cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
+#endif
+ implicit none
+ integer i,j
+ double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
+ logical transp
+crc double precision auxmat(2,2),prod_(2,2)
+
+ if (transp) then
+crc call transpose2(kk(1,1),auxmat(1,1))
+crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ else
+crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ endif
+c call transpose2(a2(1,1),a2t(1,1))
+
+crc print *,transp
+crc print *,((prod_(i,j),i=1,2),j=1,2)
+crc print *,((prod(i,j),i=1,2),j=1,2)
+
+ return
+ end
+
--- /dev/null
+ subroutine fitsq(rms,x,y,nn,t,b,non_conv)
+ implicit real*8 (a-h,o-z)
+ include 'COMMON.IOUNITS'
+c x and y are the vectors of coordinates (dimensioned (3,n)) of the two
+c structures to be superimposed. nn is 3*n, where n is the number of
+c points. t and b are respectively the translation vector and the
+c rotation matrix that transforms the second set of coordinates to the
+c frame of the first set.
+c eta = machine-specific variable
+
+ dimension x(3*nn),y(3*nn),t(3)
+ dimension b(3,3),q(3,3),r(3,3),v(3),xav(3),yav(3),e(3),c(3,3)
+ logical non_conv
+c eta = z00100000
+c small=25.0*rmdcon(3)
+c small=25.0*eta
+c small=25.0*10.e-10
+c the following is a very lenient value for 'small'
+ small = 0.0001D0
+ non_conv=.false.
+ fn=nn
+ do 10 i=1,3
+ xav(i)=0.0D0
+ yav(i)=0.0D0
+ do 10 j=1,3
+ 10 b(j,i)=0.0D0
+ nc=0
+c
+ do 30 n=1,nn
+ do 20 i=1,3
+c write(iout,*)'x = ',x(nc+i),' y = ',y(nc+i)
+ xav(i)=xav(i)+x(nc+i)/fn
+ 20 yav(i)=yav(i)+y(nc+i)/fn
+ 30 nc=nc+3
+c
+ do i=1,3
+ t(i)=yav(i)-xav(i)
+ enddo
+
+ rms=0.0d0
+ do n=1,nn
+ do i=1,3
+ rms=rms+(y(3*(n-1)+i)-x(3*(n-1)+i)-t(i))**2
+ enddo
+ enddo
+ rms=dabs(rms/fn)
+
+c write(iout,*)'xav = ',(xav(j),j=1,3)
+c write(iout,*)'yav = ',(yav(j),j=1,3)
+c write(iout,*)'t = ',(t(j),j=1,3)
+c write(iout,*)'rms=',rms
+ if (rms.lt.small) return
+
+
+ nc=0
+ rms=0.0D0
+ do 50 n=1,nn
+ do 40 i=1,3
+ rms=rms+((x(nc+i)-xav(i))**2+(y(nc+i)-yav(i))**2)/fn
+ do 40 j=1,3
+ b(j,i)=b(j,i)+(x(nc+i)-xav(i))*(y(nc+j)-yav(j))/fn
+ 40 c(j,i)=b(j,i)
+ 50 nc=nc+3
+ call sivade(b,q,r,d,non_conv)
+ sn3=dsign(1.0d0,d)
+ do 120 i=1,3
+ do 120 j=1,3
+ 120 b(j,i)=-q(j,1)*r(i,1)-q(j,2)*r(i,2)-sn3*q(j,3)*r(i,3)
+ call mvvad(b,xav,yav,t)
+ do 130 i=1,3
+ do 130 j=1,3
+ rms=rms+2.0*c(j,i)*b(j,i)
+ 130 b(j,i)=-b(j,i)
+ if (dabs(rms).gt.small) go to 140
+* write (6,301)
+ return
+ 140 if (rms.gt.0.0d0) go to 150
+c write (iout,303) rms
+ rms=0.0d0
+* stop
+c 150 write (iout,302) dsqrt(rms)
+ 150 continue
+ return
+ 301 format (5x,'rms deviation negligible')
+ 302 format (5x,'rms deviation ',f14.6)
+ 303 format (//,5x,'negative ms deviation - ',f14.6)
+ end
+c
+ subroutine sivade(x,q,r,dt,non_conv)
+ implicit real*8(a-h,o-z)
+c computes q,e and r such that q(t)xr = diag(e)
+ dimension x(3,3),q(3,3),r(3,3),e(3)
+ dimension h(3,3),p(3,3),u(3,3),d(3)
+ logical non_conv
+c eta = z00100000
+c write (2,*) "SIVADE"
+ nit = 0
+ small=25.0*10.d-10
+c small=25.0*eta
+c small=2.0*rmdcon(3)
+ xnrm=0.0d0
+ do 20 i=1,3
+ do 10 j=1,3
+ xnrm=xnrm+x(j,i)*x(j,i)
+ u(j,i)=0.0d0
+ r(j,i)=0.0d0
+ 10 h(j,i)=0.0d0
+ u(i,i)=1.0
+ 20 r(i,i)=1.0
+ xnrm=dsqrt(xnrm)
+ do 110 n=1,2
+ xmax=0.0d0
+ do 30 j=n,3
+ 30 if (dabs(x(j,n)).gt.xmax) xmax=dabs(x(j,n))
+ a=0.0d0
+ do 40 j=n,3
+ h(j,n)=x(j,n)/xmax
+ 40 a=a+h(j,n)*h(j,n)
+ a=dsqrt(a)
+ den=a*(a+dabs(h(n,n)))
+ d(n)=1.0/den
+ h(n,n)=h(n,n)+dsign(a,h(n,n))
+ do 70 i=n,3
+ s=0.0d0
+ do 50 j=n,3
+ 50 s=s+h(j,n)*x(j,i)
+ s=d(n)*s
+ do 60 j=n,3
+ 60 x(j,i)=x(j,i)-s*h(j,n)
+ 70 continue
+ if (n.gt.1) go to 110
+ xmax=dmax1(dabs(x(1,2)),dabs(x(1,3)))
+ h(2,3)=x(1,2)/xmax
+ h(3,3)=x(1,3)/xmax
+ a=dsqrt(h(2,3)*h(2,3)+h(3,3)*h(3,3))
+ den=a*(a+dabs(h(2,3)))
+ d(3)=1.0/den
+ h(2,3)=h(2,3)+sign(a,h(2,3))
+ do 100 i=1,3
+ s=0.0d0
+ do 80 j=2,3
+ 80 s=s+h(j,3)*x(i,j)
+ s=d(3)*s
+ do 90 j=2,3
+ 90 x(i,j)=x(i,j)-s*h(j,3)
+ 100 continue
+ 110 continue
+ do 130 i=1,3
+ do 120 j=1,3
+ 120 p(j,i)=-d(1)*h(j,1)*h(i,1)
+ 130 p(i,i)=1.0+p(i,i)
+ do 140 i=2,3
+ do 140 j=2,3
+ u(j,i)=u(j,i)-d(2)*h(j,2)*h(i,2)
+ 140 r(j,i)=r(j,i)-d(3)*h(j,3)*h(i,3)
+ call mmmul(p,u,q)
+ 150 np=1
+ nq=1
+ nit=nit+1
+c write (2,*) "nit",nit," e",(x(i,i),i=1,3)
+ if (nit.gt.10000) then
+ print '(a)','!!!! Over 10000 iterations in SIVADE!!!!!'
+ non_conv=.true.
+ return
+ endif
+ if (dabs(x(2,3)).gt.small*(dabs(x(2,2))+abs(x(3,3)))) go to 160
+ x(2,3)=0.0d0
+ nq=nq+1
+ 160 if (dabs(x(1,2)).gt.small*(dabs(x(1,1))+dabs(x(2,2)))) go to 180
+ x(1,2)=0.0d0
+ if (x(2,3).ne.0.0d0) go to 170
+ nq=nq+1
+ go to 180
+ 170 np=np+1
+ 180 if (nq.eq.3) go to 310
+ npq=4-np-nq
+c write (2,*) "np",np," npq",npq
+ if (np.gt.npq) go to 230
+ n0=0
+ do 220 n=np,npq
+ nn=n+np-1
+c write (2,*) "nn",nn
+ if (dabs(x(nn,nn)).gt.small*xnrm) go to 220
+ x(nn,nn)=0.0d0
+ if (x(nn,nn+1).eq.0.0d0) go to 220
+ n0=n0+1
+c write (2,*) "nn",nn
+ go to (190,210,220),nn
+ 190 do 200 j=2,3
+ 200 call givns(x,q,1,j)
+ go to 220
+ 210 call givns(x,q,2,3)
+ 220 continue
+c write (2,*) "nn",nn," np",np," nq",nq," n0",n0
+c write (2,*) "x",(x(i,i),i=1,3)
+ if (n0.ne.0) go to 150
+ 230 nn=3-nq
+ a=x(nn,nn)*x(nn,nn)
+ if (nn.gt.1) a=a+x(nn-1,nn)*x(nn-1,nn)
+ b=x(nn+1,nn+1)*x(nn+1,nn+1)+x(nn,nn+1)*x(nn,nn+1)
+ c=x(nn,nn)*x(nn,nn+1)
+ dd=0.5*(a-b)
+ xn2=c*c
+ rt=b-xn2/(dd+sign(dsqrt(dd*dd+xn2),dd))
+ y=x(np,np)*x(np,np)-rt
+ z=x(np,np)*x(np,np+1)
+ do 300 n=np,nn
+c write (2,*) "n",n," a",a," b",b," c",c," y",y," z",z
+ if (dabs(y).lt.dabs(z)) go to 240
+ t=z/y
+ c=1.0/dsqrt(1.0d0+t*t)
+ s=c*t
+ go to 250
+ 240 t=y/z
+ s=1.0/dsqrt(1.0d0+t*t)
+ c=s*t
+ 250 do 260 j=1,3
+ v=x(j,n)
+ w=x(j,n+1)
+ x(j,n)=c*v+s*w
+ x(j,n+1)=-s*v+c*w
+ a=r(j,n)
+ b=r(j,n+1)
+ r(j,n)=c*a+s*b
+ 260 r(j,n+1)=-s*a+c*b
+ y=x(n,n)
+ z=x(n+1,n)
+ if (dabs(y).lt.dabs(z)) go to 270
+ t=z/y
+ c=1.0/dsqrt(1.0+t*t)
+ s=c*t
+ go to 280
+ 270 t=y/z
+ s=1.0/dsqrt(1.0+t*t)
+ c=s*t
+ 280 do 290 j=1,3
+ v=x(n,j)
+ w=x(n+1,j)
+ a=q(j,n)
+ b=q(j,n+1)
+ x(n,j)=c*v+s*w
+ x(n+1,j)=-s*v+c*w
+ q(j,n)=c*a+s*b
+ 290 q(j,n+1)=-s*a+c*b
+ if (n.ge.nn) go to 300
+ y=x(n,n+1)
+ z=x(n,n+2)
+ 300 continue
+ go to 150
+ 310 do 320 i=1,3
+ 320 e(i)=x(i,i)
+ nit=0
+ 330 n0=0
+ nit=nit+1
+ if (nit.gt.10000) then
+ print '(a)','!!!! Over 10000 iterations in SIVADE!!!!!'
+ non_conv=.true.
+ return
+ endif
+c write (2,*) "e",(e(i),i=1,3)
+ do 360 i=1,3
+ if (e(i).ge.0.0d0) go to 350
+ e(i)=-e(i)
+ do 340 j=1,3
+ 340 q(j,i)=-q(j,i)
+ 350 if (i.eq.1) go to 360
+ if (dabs(e(i)).lt.dabs(e(i-1))) go to 360
+ call switch(i,1,q,r,e)
+ n0=n0+1
+ 360 continue
+ if (n0.ne.0) go to 330
+c write (2,*) "e",(e(i),i=1,3)
+ if (dabs(e(3)).gt.small*xnrm) go to 370
+ e(3)=0.0d0
+ if (dabs(e(2)).gt.small*xnrm) go to 370
+ e(2)=0.0d0
+ 370 dt=det(q(1,1),q(1,2),q(1,3))*det(r(1,1),r(1,2),r(1,3))
+c write (2,*) "nit",nit
+c write (2,501) (e(i),i=1,3)
+ return
+ 501 format (/,5x,'singular values - ',3e15.5)
+ end
+ subroutine givns(a,b,m,n)
+ implicit real*8 (a-h,o-z)
+ dimension a(3,3),b(3,3)
+ if (dabs(a(m,n)).lt.dabs(a(n,n))) go to 10
+ t=a(n,n)/a(m,n)
+ s=1.0/dsqrt(1.0+t*t)
+ c=s*t
+ go to 20
+ 10 t=a(m,n)/a(n,n)
+ c=1.0/dsqrt(1.0+t*t)
+ s=c*t
+ 20 do 30 j=1,3
+ v=a(m,j)
+ w=a(n,j)
+ x=b(j,m)
+ y=b(j,n)
+ a(m,j)=c*v-s*w
+ a(n,j)=s*v+c*w
+ b(j,m)=c*x-s*y
+ 30 b(j,n)=s*x+c*y
+ return
+ end
+ subroutine switch(n,m,u,v,d)
+ implicit real*8 (a-h,o-z)
+ dimension u(3,3),v(3,3),d(3)
+ do 10 i=1,3
+ tem=u(i,n)
+ u(i,n)=u(i,n-1)
+ u(i,n-1)=tem
+ if (m.eq.0) go to 10
+ tem=v(i,n)
+ v(i,n)=v(i,n-1)
+ v(i,n-1)=tem
+ 10 continue
+ tem=d(n)
+ d(n)=d(n-1)
+ d(n-1)=tem
+ return
+ end
+ subroutine mvvad(b,xav,yav,t)
+ implicit real*8 (a-h,o-z)
+ dimension b(3,3),xav(3),yav(3),t(3)
+c dimension a(3,3),b(3),c(3),d(3)
+c do 10 j=1,3
+c d(j)=c(j)
+c do 10 i=1,3
+c 10 d(j)=d(j)+a(j,i)*b(i)
+ do 10 j=1,3
+ t(j)=yav(j)
+ do 10 i=1,3
+ 10 t(j)=t(j)+b(j,i)*xav(i)
+ return
+ end
+ double precision function det (a,b,c)
+ implicit real*8 (a-h,o-z)
+ dimension a(3),b(3),c(3)
+ det=a(1)*(b(2)*c(3)-b(3)*c(2))+a(2)*(b(3)*c(1)-b(1)*c(3))
+ 1 +a(3)*(b(1)*c(2)-b(2)*c(1))
+ return
+ end
+ subroutine mmmul(a,b,c)
+ implicit real*8 (a-h,o-z)
+ dimension a(3,3),b(3,3),c(3,3)
+ do 10 i=1,3
+ do 10 j=1,3
+ c(i,j)=0.0d0
+ do 10 k=1,3
+ 10 c(i,j)=c(i,j)+a(i,k)*b(k,j)
+ return
+ end
+ subroutine matvec(uvec,tmat,pvec,nback)
+ implicit real*8 (a-h,o-z)
+ real*8 tmat(3,3),uvec(3,nback), pvec(3,nback)
+c
+ do 2 j=1,nback
+ do 1 i=1,3
+ uvec(i,j) = 0.0d0
+ do 1 k=1,3
+ 1 uvec(i,j)=uvec(i,j)+tmat(i,k)*pvec(k,j)
+ 2 continue
+ return
+ end
--- /dev/null
+ subroutine gen_rand_conf(nstart,*)
+C Generate random conformation or chain cut and regrowth.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MCM'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTROL'
+ logical overlap,back,fail
+cd print *,' CG Processor',me,' maxgen=',maxgen
+ maxsi=100
+cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
+ if (nstart.lt.5) then
+ it1=itype(2)
+ phi(4)=gen_phi(4,itype(2),itype(3))
+c write(iout,*)'phi(4)=',rad2deg*phi(4)
+ if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
+c write(iout,*)'theta(3)=',rad2deg*theta(3)
+ if (it1.ne.10) then
+ nsi=0
+ fail=.true.
+ do while (fail.and.nsi.le.maxsi)
+ call gen_side(it1,theta(3),alph(2),omeg(2),fail)
+ nsi=nsi+1
+ enddo
+ if (nsi.gt.maxsi) return1
+ endif ! it1.ne.10
+ call orig_frame
+ i=4
+ nstart=4
+ else
+ i=nstart
+ nstart=max0(i,4)
+ endif
+
+ maxnit=0
+
+ nit=0
+ niter=0
+ back=.false.
+ do while (i.le.nres .and. niter.lt.maxgen)
+ if (i.lt.nstart) then
+ if(iprint.gt.1) then
+ write (iout,'(/80(1h*)/2a/80(1h*))')
+ & 'Generation procedure went down to ',
+ & 'chain beginning. Cannot continue...'
+ write (*,'(/80(1h*)/2a/80(1h*))')
+ & 'Generation procedure went down to ',
+ & 'chain beginning. Cannot continue...'
+ endif
+ return1
+ endif
+ it1=itype(i-1)
+ it2=itype(i-2)
+ it=itype(i)
+c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
+c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
+ phi(i+1)=gen_phi(i+1,it1,it)
+ if (back) then
+ phi(i)=gen_phi(i+1,it2,it1)
+ print *,'phi(',i,')=',phi(i)
+ theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
+ if (it2.ne.10) then
+ nsi=0
+ fail=.true.
+ do while (fail.and.nsi.le.maxsi)
+ call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail)
+ nsi=nsi+1
+ enddo
+ if (nsi.gt.maxsi) return1
+ endif
+ call locate_next_res(i-1)
+ endif
+ theta(i)=gen_theta(it1,phi(i),phi(i+1))
+ if (it1.ne.10) then
+ nsi=0
+ fail=.true.
+ do while (fail.and.nsi.le.maxsi)
+ call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
+ nsi=nsi+1
+ enddo
+ if (nsi.gt.maxsi) return1
+ endif
+ call locate_next_res(i)
+ if (overlap(i-1)) then
+ if (nit.lt.maxnit) then
+ back=.true.
+ nit=nit+1
+ else
+ nit=0
+ if (i.gt.3) then
+ back=.true.
+ i=i-1
+ else
+ write (iout,'(a)')
+ & 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
+ write (*,'(a)')
+ & 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
+ return1
+ endif
+ endif
+ else
+ back=.false.
+ nit=0
+ i=i+1
+ endif
+ niter=niter+1
+ enddo
+ if (niter.ge.maxgen) then
+ write (iout,'(a,2i5)')
+ & 'Too many trials in conformation generation',niter,maxgen
+ write (*,'(a,2i5)')
+ & 'Too many trials in conformation generation',niter,maxgen
+ return1
+ endif
+ do j=1,3
+ c(j,nres+1)=c(j,1)
+ c(j,nres+nres)=c(j,nres)
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
+ logical function overlap(i)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ data redfac /0.5D0/
+ overlap=.false.
+ iti=itype(i)
+ if (iti.gt.ntyp) return
+C Check for SC-SC overlaps.
+cd print *,'nnt=',nnt,' nct=',nct
+ do j=nnt,i-1
+ itj=itype(j)
+ if (j.lt.i-1 .or. ipot.ne.4) then
+ rcomp=sigmaii(iti,itj)
+ else
+ rcomp=sigma(iti,itj)
+ endif
+cd print *,'j=',j
+ if (dist(nres+i,nres+j).lt.redfac*rcomp) then
+ overlap=.true.
+c print *,'overlap, SC-SC: i=',i,' j=',j,
+c & ' dist=',dist(nres+i,nres+j),' rcomp=',
+c & rcomp
+ return
+ endif
+ enddo
+C Check for overlaps between the added peptide group and the preceding
+C SCs.
+ iteli=itel(i)
+ do j=1,3
+ c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1))
+ enddo
+ do j=nnt,i-2
+ itj=itype(j)
+cd print *,'overlap, p-Sc: i=',i,' j=',j,
+cd & ' dist=',dist(nres+j,maxres2+1)
+ if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then
+ overlap=.true.
+ return
+ endif
+ enddo
+C Check for overlaps between the added side chain and the preceding peptide
+C groups.
+ do j=1,nnt-2
+ do k=1,3
+ c(k,maxres2+1)=0.5D0*(c(k,j)+c(k,j+1))
+ enddo
+cd print *,'overlap, SC-p: i=',i,' j=',j,
+cd & ' dist=',dist(nres+i,maxres2+1)
+ if (dist(nres+i,maxres2+1).lt.4.0D0*redfac) then
+ overlap=.true.
+ return
+ endif
+ enddo
+C Check for p-p overlaps
+ do j=1,3
+ c(j,maxres2+2)=0.5D0*(c(j,i)+c(j,i+1))
+ enddo
+ do j=nnt,i-2
+ itelj=itel(j)
+ do k=1,3
+ c(k,maxres2+2)=0.5D0*(c(k,j)+c(k,j+1))
+ enddo
+cd print *,'overlap, p-p: i=',i,' j=',j,
+cd & ' dist=',dist(maxres2+1,maxres2+2)
+ if(iteli.ne.0.and.itelj.ne.0)then
+ if (dist(maxres2+1,maxres2+2).lt.rpp(iteli,itelj)*redfac) then
+ overlap=.true.
+ return
+ endif
+ endif
+ enddo
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function gen_phi(i,it1,it2)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.BOUNDS'
+c gen_phi=ran_number(-pi,pi)
+C 8/13/98 Generate phi using pre-defined boundaries
+ gen_phi=ran_number(phibound(1,i),phibound(2,i))
+ return
+ end
+c---------------------------------------------------------------------------
+ double precision function gen_theta(it,gama,gama1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ double precision y(2),z(2)
+ double precision theta_max,theta_min
+c print *,'gen_theta: it=',it
+ theta_min=0.05D0*pi
+ theta_max=0.95D0*pi
+ if (dabs(gama).gt.dwapi) then
+ y(1)=dcos(gama)
+ y(2)=dsin(gama)
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+ if (dabs(gama1).gt.dwapi) then
+ z(1)=dcos(gama1)
+ z(2)=dsin(gama1)
+ else
+ z(1)=0.0D0
+ z(2)=0.0D0
+ endif
+ thet_pred_mean=a0thet(it)
+ do k=1,2
+ thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+ enddo
+ sig=polthet(3,it)
+ do j=2,0,-1
+ sig=sig*thet_pred_mean+polthet(j,it)
+ enddo
+ sig=0.5D0/(sig*sig+sigc0(it))
+ ak=dexp(gthet(1,it)-
+ &0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2)
+c print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3)
+c print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak
+ theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak)
+ if (theta_temp.lt.theta_min) theta_temp=theta_min
+ if (theta_temp.gt.theta_max) theta_temp=theta_max
+ gen_theta=theta_temp
+c print '(a)','Exiting GENTHETA.'
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine gen_side(it,the,al,om,fail)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ double precision MaxBoxLen /10.0D0/
+ double precision Ap_inv(3,3),a(3,3),z(3,maxlob),W1(maxlob),
+ & sumW(0:maxlob),y(2),cm(2),eig(2),box(2,2),work(100),detAp(maxlob)
+ double precision eig_limit /1.0D-8/
+ double precision Big /10.0D0/
+ double precision vec(3,3)
+ logical lprint,fail,lcheck
+ lcheck=.false.
+ lprint=.false.
+ fail=.false.
+ if (the.eq.0.0D0 .or. the.eq.pi) then
+#ifdef MPI
+ write (*,'(a,i4,a,i3,a,1pe14.5)')
+ & 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the
+#else
+cd write (iout,'(a,i3,a,1pe14.5)')
+cd & 'Error in GenSide: it=',it,' theta=',the
+#endif
+ fail=.true.
+ return
+ endif
+ tant=dtan(the-pipol)
+ nlobit=nlob(it)
+ if (lprint) then
+#ifdef MPI
+ print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.'
+ write (iout,'(a,i4,a)') 'Processor:',me,' Enter Gen_Side.'
+#endif
+ print *,'it=',it,' nlobit=',nlobit,' the=',the,' tant=',tant
+ write (iout,*) 'it=',it,' nlobit=',nlobit,' the=',the,
+ & ' tant=',tant
+ endif
+ do i=1,nlobit
+ zz1=tant-censc(1,i,it)
+ do k=1,3
+ do l=1,3
+ a(k,l)=gaussc(k,l,i,it)
+ enddo
+ enddo
+ detApi=a(2,2)*a(3,3)-a(2,3)**2
+ Ap_inv(2,2)=a(3,3)/detApi
+ Ap_inv(2,3)=-a(2,3)/detApi
+ Ap_inv(3,2)=Ap_inv(2,3)
+ Ap_inv(3,3)=a(2,2)/detApi
+ if (lprint) then
+ write (*,'(/a,i2/)') 'Cluster #',i
+ write (*,'(3(1pe14.5),5x,1pe14.5)')
+ & ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
+ write (iout,'(/a,i2/)') 'Cluster #',i
+ write (iout,'(3(1pe14.5),5x,1pe14.5)')
+ & ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
+ endif
+ W1i=0.0D0
+ do k=2,3
+ do l=2,3
+ W1i=W1i+a(k,1)*a(l,1)*Ap_inv(k,l)
+ enddo
+ enddo
+ W1i=a(1,1)-W1i
+ W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1)
+c if (lprint) write(*,'(a,3(1pe15.5)/)')
+c & 'detAp, W1, anormi',detApi,W1i,anormi
+ do k=2,3
+ zk=censc(k,i,it)
+ do l=2,3
+ zk=zk+zz1*Ap_inv(k,l)*a(l,1)
+ enddo
+ z(k,i)=zk
+ enddo
+ detAp(i)=dsqrt(detApi)
+ enddo
+
+ if (lprint) then
+ print *,'W1:',(w1(i),i=1,nlobit)
+ print *,'detAp:',(detAp(i),i=1,nlobit)
+ print *,'Z'
+ do i=1,nlobit
+ print '(i2,3f10.5)',i,(rad2deg*z(j,i),j=2,3)
+ enddo
+ write (iout,*) 'W1:',(w1(i),i=1,nlobit)
+ write (iout,*) 'detAp:',(detAp(i),i=1,nlobit)
+ write (iout,*) 'Z'
+ do i=1,nlobit
+ write (iout,'(i2,3f10.5)') i,(rad2deg*z(j,i),j=2,3)
+ enddo
+ endif
+ if (lcheck) then
+C Writing the distribution just to check the procedure
+ fac=0.0D0
+ dV=deg2rad**2*10.0D0
+ sum=0.0D0
+ sum1=0.0D0
+ do i=1,nlobit
+ fac=fac+W1(i)/detAp(i)
+ enddo
+ fac=1.0D0/(2.0D0*fac*pi)
+cd print *,it,'fac=',fac
+ do ial=90,180,2
+ y(1)=deg2rad*ial
+ do iom=-180,180,5
+ y(2)=deg2rad*iom
+ wart=0.0D0
+ do i=1,nlobit
+ do j=2,3
+ do k=2,3
+ a(j-1,k-1)=gaussc(j,k,i,it)
+ enddo
+ enddo
+ y2=y(2)
+
+ do iii=-1,1
+
+ y(2)=y2+iii*dwapi
+
+ wykl=0.0D0
+ do j=1,2
+ do k=1,2
+ wykl=wykl+a(j,k)*(y(j)-z(j+1,i))*(y(k)-z(k+1,i))
+ enddo
+ enddo
+ wart=wart+W1(i)*dexp(-0.5D0*wykl)
+
+ enddo
+
+ y(2)=y2
+
+ enddo
+c print *,'y',y(1),y(2),' fac=',fac
+ wart=fac*wart
+ write (20,'(2f10.3,1pd15.5)') y(1)*rad2deg,y(2)*rad2deg,wart
+ sum=sum+wart
+ sum1=sum1+1.0D0
+ enddo
+ enddo
+c print *,'it=',it,' sum=',sum*dV,' sum1=',sum1*dV
+ return
+ endif
+
+C Calculate the CM of the system
+C
+ do i=1,nlobit
+ W1(i)=W1(i)/detAp(i)
+ enddo
+ sumW(0)=0.0D0
+ do i=1,nlobit
+ sumW(i)=sumW(i-1)+W1(i)
+ enddo
+ cm(1)=z(2,1)*W1(1)
+ cm(2)=z(3,1)*W1(1)
+ do j=2,nlobit
+ cm(1)=cm(1)+z(2,j)*W1(j)
+ cm(2)=cm(2)+W1(j)*(z(3,1)+pinorm(z(3,j)-z(3,1)))
+ enddo
+ cm(1)=cm(1)/sumW(nlobit)
+ cm(2)=cm(2)/sumW(nlobit)
+ if (cm(1).gt.Big .or. cm(1).lt.-Big .or.
+ & cm(2).gt.Big .or. cm(2).lt.-Big) then
+cd write (iout,'(a)')
+cd & 'Unexpected error in GenSide - CM coordinates too large.'
+cd write (iout,'(i5,2(1pe14.5))') it,cm(1),cm(2)
+cd write (*,'(a)')
+cd & 'Unexpected error in GenSide - CM coordinates too large.'
+cd write (*,'(i5,2(1pe14.5))') it,cm(1),cm(2)
+ fail=.true.
+ return
+ endif
+cd print *,'CM:',cm(1),cm(2)
+C
+C Find the largest search distance from CM
+C
+ radmax=0.0D0
+ do i=1,nlobit
+ do j=2,3
+ do k=2,3
+ a(j-1,k-1)=gaussc(j,k,i,it)
+ enddo
+ enddo
+#ifdef NAG
+ call f02faf('N','U',2,a,3,eig,work,100,ifail)
+#else
+ call djacob(2,3,10000,1.0d-10,a,vec,eig)
+#endif
+#ifdef MPI
+ if (lprint) then
+ print *,'*************** CG Processor',me
+ print *,'CM:',cm(1),cm(2)
+ write (iout,*) '*************** CG Processor',me
+ write (iout,*) 'CM:',cm(1),cm(2)
+ print '(A,8f10.5)','Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
+ write (iout,'(A,8f10.5)')
+ & 'Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
+ endif
+#endif
+ if (eig(1).lt.eig_limit) then
+ write(iout,'(a)')
+ & 'From Mult_Norm: Eigenvalues of A are too small.'
+ write(*,'(a)')
+ & 'From Mult_Norm: Eigenvalues of A are too small.'
+ fail=.true.
+ return
+ endif
+ radius=0.0D0
+cd print *,'i=',i
+ do j=1,2
+ radius=radius+pinorm(z(j+1,i)-cm(j))**2
+ enddo
+ radius=dsqrt(radius)+3.0D0/dsqrt(eig(1))
+ if (radius.gt.radmax) radmax=radius
+ enddo
+ if (radmax.gt.pi) radmax=pi
+C
+C Determine the boundaries of the search rectangle.
+C
+ if (lprint) then
+ print '(a,4(1pe14.4))','W1: ',(W1(i),i=1,nlob(it) )
+ print '(a,4(1pe14.4))','radmax: ',radmax
+ endif
+ box(1,1)=dmax1(cm(1)-radmax,0.0D0)
+ box(2,1)=dmin1(cm(1)+radmax,pi)
+ box(1,2)=cm(2)-radmax
+ box(2,2)=cm(2)+radmax
+ if (lprint) then
+#ifdef MPI
+ print *,'CG Processor',me,' Array BOX:'
+#else
+ print *,'Array BOX:'
+#endif
+ print '(4(1pe14.4))',((box(k,j),k=1,2),j=1,2)
+ print '(a,4(1pe14.4))','sumW: ',(sumW(i),i=0,nlob(it) )
+#ifdef MPI
+ write (iout,*)'CG Processor',me,' Array BOX:'
+#else
+ write (iout,*)'Array BOX:'
+#endif
+ write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
+ write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
+ endif
+ if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
+#ifdef MPI
+ write (iout,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+ write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+#else
+c write (iout,'(a)') 'Bad sampling box.'
+#endif
+ fail=.true.
+ return
+ endif
+ which_lobe=ran_number(0.0D0,sumW(nlobit))
+c print '(a,1pe14.4)','which_lobe=',which_lobe
+ do i=1,nlobit
+ if (sumW(i-1).le.which_lobe .and. sumW(i).ge.which_lobe) goto 1
+ enddo
+ 1 ilob=i
+c print *,'ilob=',ilob,' nlob=',nlob(it)
+ do i=2,3
+ cm(i-1)=z(i,ilob)
+ do j=2,3
+ a(i-1,j-1)=gaussc(i,j,ilob,it)
+ enddo
+ enddo
+cd print '(a,i4,a)','CG Processor',me,' Calling MultNorm1.'
+ call mult_norm1(3,2,a,cm,box,y,fail)
+ if (fail) return
+ al=y(1)
+ om=pinorm(y(2))
+cd print *,'al=',al,' om=',om
+cd stop
+ return
+ end
+c---------------------------------------------------------------------------
+ double precision function ran_number(x1,x2)
+C Calculate a random real number from the range (x1,x2).
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ double precision x1,x2,fctor
+ data fctor /2147483647.0D0/
+#ifdef MPI
+ include "mpif.h"
+ include 'COMMON.SETUP'
+ ran_number=x1+(x2-x1)*prng_next(me)
+#else
+ call vrnd(ix,1)
+ ran_number=x1+(x2-x1)*ix/fctor
+#endif
+ return
+ end
+c--------------------------------------------------------------------------
+ integer function iran_num(n1,n2)
+C Calculate a random integer number from the range (n1,n2).
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer n1,n2,ix
+ real fctor /2147483647.0/
+#ifdef MPI
+ include "mpif.h"
+ include 'COMMON.SETUP'
+ ix=n1+(n2-n1+1)*prng_next(me)
+ if (ix.lt.n1) ix=n1
+ if (ix.gt.n2) ix=n2
+ iran_num=ix
+#else
+ call vrnd(ix,1)
+ ix=n1+(n2-n1+1)*(ix/fctor)
+ if (ix.gt.n2) ix=n2
+ iran_num=ix
+#endif
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function binorm(x1,x2,sigma1,sigma2,ak)
+ implicit real*8 (a-h,o-z)
+c print '(a)','Enter BINORM.'
+ alowb=dmin1(x1-3.0D0*sigma1,x2-3.0D0*sigma2)
+ aupb=dmax1(x1+3.0D0*sigma1,x2+3.0D0*sigma2)
+ seg=sigma1/(sigma1+ak*sigma2)
+ alen=ran_number(0.0D0,1.0D0)
+ if (alen.lt.seg) then
+ binorm=anorm_distr(x1,sigma1,alowb,aupb)
+ else
+ binorm=anorm_distr(x2,sigma2,alowb,aupb)
+ endif
+c print '(a)','Exiting BINORM.'
+ return
+ end
+c-----------------------------------------------------------------------
+c double precision function anorm_distr(x,sigma,alowb,aupb)
+c implicit real*8 (a-h,o-z)
+c print '(a)','Enter ANORM_DISTR.'
+c 10 y=ran_number(alowb,aupb)
+c expon=dexp(-0.5D0*((y-x)/sigma)**2)
+c ran=ran_number(0.0D0,1.0D0)
+c if (expon.lt.ran) goto 10
+c anorm_distr=y
+c print '(a)','Exiting ANORM_DISTR.'
+c return
+c end
+c-----------------------------------------------------------------------
+ double precision function anorm_distr(x,sigma,alowb,aupb)
+ implicit real*8 (a-h,o-z)
+c to make a normally distributed deviate with zero mean and unit variance
+c
+ integer iset
+ real fac,gset,rsq,v1,v2,ran1
+ save iset,gset
+ data iset/0/
+ if(iset.eq.0) then
+1 v1=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
+ v2=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
+ rsq=v1**2+v2**2
+ if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1
+ fac=sqrt(-2.0d0*log(rsq)/rsq)
+ gset=v1*fac
+ gaussdev=v2*fac
+ iset=1
+ else
+ gaussdev=gset
+ iset=0
+ endif
+ anorm_distr=x+gaussdev*sigma
+ return
+ end
+c------------------------------------------------------------------------
+ subroutine mult_norm(lda,n,a,x,fail)
+C
+C Generate the vector X whose elements obey the multiple-normal distribution
+C from exp(-0.5*X'AX). LDA is the leading dimension of the moment matrix A,
+C n is the dimension of the problem. FAIL is set at .TRUE., if the smallest
+C eigenvalue of the matrix A is close to 0.
+C
+ implicit double precision (a-h,o-z)
+ double precision a(lda,n),x(n),eig(100),vec(3,3),work(100)
+ double precision eig_limit /1.0D-8/
+ logical fail
+ fail=.false.
+c print '(a)','Enter MULT_NORM.'
+C
+C Find the smallest eigenvalue of the matrix A.
+C
+c do i=1,n
+c print '(8f10.5)',(a(i,j),j=1,n)
+c enddo
+#ifdef NAG
+ call f02faf('V','U',2,a,lda,eig,work,100,ifail)
+#else
+ call djacob(2,lda,10000,1.0d-10,a,vec,eig)
+#endif
+c print '(8f10.5)',(eig(i),i=1,n)
+C print '(a)'
+c do i=1,n
+c print '(8f10.5)',(a(i,j),j=1,n)
+c enddo
+ if (eig(1).lt.eig_limit) then
+ print *,'From Mult_Norm: Eigenvalues of A are too small.'
+ fail=.true.
+ return
+ endif
+C
+C Generate points following the normal distributions along the principal
+C axes of the moment matrix. Store in WORK.
+C
+ do i=1,n
+ sigma=1.0D0/dsqrt(eig(i))
+ alim=-3.0D0*sigma
+ work(i)=anorm_distr(0.0D0,sigma,-alim,alim)
+ enddo
+C
+C Transform the vector of normal variables back to the original basis.
+C
+ do i=1,n
+ xi=0.0D0
+ do j=1,n
+ xi=xi+a(i,j)*work(j)
+ enddo
+ x(i)=xi
+ enddo
+ return
+ end
+c------------------------------------------------------------------------
+ subroutine mult_norm1(lda,n,a,z,box,x,fail)
+C
+C Generate the vector X whose elements obey the multi-gaussian multi-dimensional
+C distribution from sum_{i=1}^m W(i)exp[-0.5*X'(i)A(i)X(i)]. LDA is the
+C leading dimension of the moment matrix A, n is the dimension of the
+C distribution, nlob is the number of lobes. FAIL is set at .TRUE., if the
+C smallest eigenvalue of the matrix A is close to 0.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ double precision a(lda,n),z(n),x(n),box(n,n)
+ double precision etmp
+ include 'COMMON.IOUNITS'
+#ifdef MP
+ include 'COMMON.SETUP'
+#endif
+ logical fail
+C
+C Generate points following the normal distributions along the principal
+C axes of the moment matrix. Store in WORK.
+C
+cd print *,'CG Processor',me,' entered MultNorm1.'
+cd print '(2(1pe14.4),3x,1pe14.4)',((a(i,j),j=1,2),z(i),i=1,2)
+cd do i=1,n
+cd print *,i,box(1,i),box(2,i)
+cd enddo
+ istep = 0
+ 10 istep = istep + 1
+ if (istep.gt.10000) then
+c write (iout,'(a,i4,2a)') 'CG Processor: ',me,': too many steps',
+c & ' in MultNorm1.'
+c write (*,'(a,i4,2a)') 'CG Processor: ',me,': too many steps',
+c & ' in MultNorm1.'
+c write (iout,*) 'box',box
+c write (iout,*) 'a',a
+c write (iout,*) 'z',z
+ fail=.true.
+ return
+ endif
+ do i=1,n
+ x(i)=ran_number(box(1,i),box(2,i))
+ enddo
+ ww=0.0D0
+ do i=1,n
+ xi=pinorm(x(i)-z(i))
+ ww=ww+0.5D0*a(i,i)*xi*xi
+ do j=i+1,n
+ ww=ww+a(i,j)*xi*pinorm(x(j)-z(j))
+ enddo
+ enddo
+ dec=ran_number(0.0D0,1.0D0)
+c print *,(x(i),i=1,n),ww,dexp(-ww),dec
+crc if (dec.gt.dexp(-ww)) goto 10
+ if(-ww.lt.100) then
+ etmp=dexp(-ww)
+ else
+ return
+ endif
+ if (dec.gt.etmp) goto 10
+cd print *,'CG Processor',me,' exitting MultNorm1.'
+ return
+ end
+c
+crc--------------------------------------
+ subroutine overlap_sc(scfail)
+c Internal and cartesian coordinates must be consistent as input,
+c and will be up-to-date on return.
+c At the end of this procedure, scfail is true if there are
+c overlapping residues left, or false otherwise (success)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.VAR'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.IOUNITS'
+ logical had_overlaps,fail,scfail
+ integer ioverlap(maxres),ioverlap_last
+
+ had_overlaps=.false.
+ call overlap_sc_list(ioverlap,ioverlap_last)
+ if (ioverlap_last.gt.0) then
+ write (iout,*) '#OVERLAPing residues ',ioverlap_last
+ write (iout,'(20i4)') (ioverlap(k),k=1,ioverlap_last)
+ had_overlaps=.true.
+ endif
+
+ maxsi=1000
+ do k=1,1000
+ if (ioverlap_last.eq.0) exit
+
+ do ires=1,ioverlap_last
+ i=ioverlap(ires)
+ iti=itype(i)
+ if (iti.ne.10) then
+ nsi=0
+ fail=.true.
+ do while (fail.and.nsi.le.maxsi)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ nsi=nsi+1
+ enddo
+ if(fail) goto 999
+ endif
+ enddo
+
+ call chainbuild
+ call overlap_sc_list(ioverlap,ioverlap_last)
+c write (iout,*) 'Overlaping residues ',ioverlap_last,
+c & (ioverlap(j),j=1,ioverlap_last)
+ enddo
+
+ if (k.le.1000.and.ioverlap_last.eq.0) then
+ scfail=.false.
+ if (had_overlaps) then
+ write (iout,*) '#OVERLAPing all corrected after ',k,
+ & ' random generation'
+ endif
+ else
+ scfail=.true.
+ write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last
+ write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last)
+ endif
+
+ return
+
+ 999 continue
+ write (iout,'(a30,i5,a12,i4)')
+ & '#OVERLAP FAIL in gen_side after',maxsi,
+ & 'iter for RES',i
+ scfail=.true.
+ return
+ end
+
+ subroutine overlap_sc_list(ioverlap,ioverlap_last)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.VAR'
+ include 'COMMON.CALC'
+ logical fail
+ integer ioverlap(maxres),ioverlap_last
+ data redfac /0.5D0/
+
+ ioverlap_last=0
+C Check for SC-SC overlaps and mark residues
+c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=dsc_inv(itypi)
+c
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=itype(j)
+ dscj_inv=dsc_inv(itypj)
+ sig0ij=sigma(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+ if (j.gt.i+1) then
+ rcomp=sigmaii(itypi,itypj)
+ else
+ rcomp=sigma(itypi,itypj)
+ endif
+c print '(2(a3,2i3),a3,2f10.5)',
+c & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j)
+c & ,rcomp
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+sig0ij
+
+ct if ( 1.0/rij .lt. redfac*rcomp .or.
+ct & rij_shift.le.0.0D0 ) then
+ if ( rij_shift.le.0.0D0 ) then
+cd write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
+cd & 'overlap SC-SC: i=',i,' j=',j,
+cd & ' dist=',dist(nres+i,nres+j),' rcomp=',
+cd & rcomp,1.0/rij,rij_shift
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=i
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
+ enddo
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=j
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
+ enddo
+ endif
+ enddo
+ enddo
+ enddo
+ return
+ end
--- /dev/null
+ subroutine pdbout(etot,tytul,iunit)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.HEADER'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.MD_'
+ character*50 tytul
+ dimension ica(maxres)
+ write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
+cmodel write (iunit,'(a5,i6)') 'MODEL',1
+ if (nhfrag.gt.0) then
+ do j=1,nhfrag
+ iti=itype(hfrag(1,j))
+ itj=itype(hfrag(2,j))
+ if (j.lt.10) then
+ write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)')
+ & 'HELIX',j,'H',j,
+ & restyp(iti),hfrag(1,j)-1,
+ & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+ else
+ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
+ & 'HELIX',j,'H',j,
+ & restyp(iti),hfrag(1,j)-1,
+ & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+ endif
+ enddo
+ endif
+
+ if (nbfrag.gt.0) then
+
+ do j=1,nbfrag
+
+ iti=itype(bfrag(1,j))
+ itj=itype(bfrag(2,j)-1)
+
+ write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)')
+ & 'SHEET',1,'B',j,2,
+ & restyp(iti),bfrag(1,j)-1,
+ & restyp(itj),bfrag(2,j)-2,0
+
+ if (bfrag(3,j).gt.bfrag(4,j)) then
+
+ itk=itype(bfrag(3,j))
+ itl=itype(bfrag(4,j)+1)
+
+ write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
+ & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
+ & 'SHEET',2,'B',j,2,
+ & restyp(itl),bfrag(4,j),
+ & restyp(itk),bfrag(3,j)-1,-1,
+ & "N",restyp(itk),bfrag(3,j)-1,
+ & "O",restyp(iti),bfrag(1,j)-1
+
+ else
+
+ itk=itype(bfrag(3,j))
+ itl=itype(bfrag(4,j)-1)
+
+
+ write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
+ & 2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
+ & 'SHEET',2,'B',j,2,
+ & restyp(itk),bfrag(3,j)-1,
+ & restyp(itl),bfrag(4,j)-2,1,
+ & "N",restyp(itk),bfrag(3,j)-1,
+ & "O",restyp(iti),bfrag(1,j)-1
+
+
+
+ endif
+
+ enddo
+ endif
+
+ if (nss.gt.0) then
+ do i=1,nss
+ write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
+ & 'SSBOND',i,'CYS',ihpb(i)-1-nres,
+ & 'CYS',jhpb(i)-1-nres
+ enddo
+ endif
+
+ iatom=0
+ do i=nnt,nct
+ ires=i-nnt+1
+ iatom=iatom+1
+ ica(i)=iatom
+ iti=itype(i)
+ write (iunit,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),vtot(i)
+ if (iti.ne.10) then
+ iatom=iatom+1
+ write (iunit,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3),
+ & vtot(i+nres)
+ endif
+ enddo
+ write (iunit,'(a)') 'TER'
+ do i=nnt,nct-1
+ if (itype(i).eq.10) then
+ write (iunit,30) ica(i),ica(i+1)
+ else
+ write (iunit,30) ica(i),ica(i+1),ica(i)+1
+ endif
+ enddo
+ if (itype(nct).ne.10) then
+ write (iunit,30) ica(nct),ica(nct)+1
+ endif
+ do i=1,nss
+ write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+ enddo
+ write (iunit,'(a6)') 'ENDMDL'
+ 10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
+ 20 FORMAT ('ATOM',I7,' CB ',A3,I6,4X,3F8.3,f15.3)
+ 30 FORMAT ('CONECT',8I5)
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine MOL2out(etot,tytul)
+C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
+C format.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.HEADER'
+ include 'COMMON.SBRIDGE'
+ character*32 tytul,fd
+ character*3 zahl
+ character*6 res_num,pom,ucase
+#ifdef AIX
+ call fdate_(fd)
+#elif (defined CRAY)
+ call date(fd)
+#else
+ call fdate(fd)
+#endif
+ write (imol2,'(a)') '#'
+ write (imol2,'(a)')
+ & '# Creating user name: unres'
+ write (imol2,'(2a)') '# Creation time: ',
+ & fd
+ write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
+ write (imol2,'(a)') tytul
+ write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
+ write (imol2,'(a)') 'SMALL'
+ write (imol2,'(a)') 'USER_CHARGES'
+ write (imol2,'(a)') '\@<TRIPOS>ATOM'
+ do i=nnt,nct
+ write (zahl,'(i3)') i
+ pom=ucase(restyp(itype(i)))
+ res_num = pom(:3)//zahl(2:)
+ write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
+ enddo
+ write (imol2,'(a)') '\@<TRIPOS>BOND'
+ do i=nnt,nct-1
+ write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
+ enddo
+ do i=1,nss
+ write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
+ enddo
+ write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
+ do i=nnt,nct
+ write (zahl,'(i3)') i
+ pom = ucase(restyp(itype(i)))
+ res_num = pom(:3)//zahl(2:)
+ write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
+ enddo
+ 10 FORMAT (I7,' CA ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
+ 30 FORMAT (I7,1x,A,I14,' RESIDUE',I13,' **** ****')
+ return
+ end
+c------------------------------------------------------------------------
+ subroutine intout
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ write (iout,'(/a)') 'Geometry of the virtual chain.'
+ write (iout,'(7a)') ' Res ',' d',' Theta',
+ & ' Gamma',' Dsc',' Alpha',' Beta '
+ do i=1,nres
+ iti=itype(i)
+ write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
+ & rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
+ & rad2deg*omeg(i)
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine briefout(it,ener)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.SBRIDGE'
+c print '(a,i5)',intname,igeom
+#if defined(AIX) || defined(PGI)
+ open (igeom,file=intname,position='append')
+#else
+ open (igeom,file=intname,access='append')
+#endif
+ IF (NSS.LE.9) THEN
+ WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
+ ELSE
+ WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
+ WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
+ ENDIF
+c IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
+ WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
+ WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
+c if (nvar.gt.nphi+ntheta) then
+ write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
+ write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
+c endif
+ close(igeom)
+ 180 format (I5,F12.3,I2,9(1X,2I3))
+ 190 format (3X,11(1X,2I3))
+ 200 format (8F10.4)
+ return
+ end
+#ifdef WINIFL
+ subroutine fdate(fd)
+ character*32 fd
+ write(fd,'(32x)')
+ return
+ end
+#endif
+c-----------------------------------------------------------------
+ subroutine statout(itime)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.HEADER'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.MD_'
+c include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ integer itime
+ double precision energia(0:n_ene)
+ double precision gyrate
+ external gyrate
+ common /gucio/ cm
+ character*256 line1,line2
+ character*4 format1,format2
+ character*30 format
+#ifdef AIX
+ if(itime.eq.0) then
+ open(istat,file=statname,position="append")
+ endif
+#else
+#ifdef PGI
+ open(istat,file=statname,position="append")
+#else
+ open(istat,file=statname,access="append")
+#endif
+#endif
+ if (refstr) then
+c call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+ write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
+ format1="a133"
+ else
+ write (line1,'(i10,f15.2,7f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & amax,kinetic_T,t_bath,gyrate(),me
+ format1="a114"
+ endif
+ if(usampl.and.totT.gt.eq_time) then
+ write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
+ & (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
+ & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
+ write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
+ & +21*nfrag_back
+ elseif(hremd.gt.0) then
+ write(line2,'(i5)') iset
+ format2="a005"
+ else
+ format2="a001"
+ line2=' '
+ endif
+ if (print_compon) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",20f12.3)"
+ write (istat,format) line1,line2,
+ & (potEcomp(print_order(i)),i=1,nprint_ene)
+ else
+ write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
+ write (istat,format) line1,line2
+ endif
+#if defined(AIX)
+ call flush(istat)
+#else
+ close(istat)
+#endif
+ return
+ end
+c---------------------------------------------------------------
+ double precision function gyrate()
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CHAIN'
+ double precision cen(3),rg
+
+ do j=1,3
+ cen(j)=0.0d0
+ enddo
+
+ do i=nnt,nct
+ do j=1,3
+ cen(j)=cen(j)+c(j,i)
+ enddo
+ enddo
+ do j=1,3
+ cen(j)=cen(j)/dble(nct-nnt+1)
+ enddo
+ rg = 0.0d0
+ do i = nnt, nct
+ do j=1,3
+ rg = rg + (c(j,i)-cen(j))**2
+ enddo
+ end do
+ gyrate = sqrt(rg/dble(nct-nnt+1))
+ return
+ end
+
--- /dev/null
+ subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MD_'
+ include 'COMMON.IOUNITS'
+ external ufparm
+ integer uiparm(1)
+ double precision urparm(1)
+ dimension x(maxvar),g(maxvar)
+c
+c This subroutine calculates total internal coordinate gradient.
+c Depending on the number of function evaluations, either whole energy
+c is evaluated beforehand, Cartesian coordinates and their derivatives in
+c internal coordinates are reevaluated or only the cartesian-in-internal
+c coordinate derivatives are evaluated. The subroutine was designed to work
+c with SUMSL.
+c
+c
+ icg=mod(nf,2)+1
+
+cd print *,'grad',nf,icg
+ if (nf-nfl+1) 20,30,40
+ 20 call func(n,x,nf,f,uiparm,urparm,ufparm)
+c write (iout,*) 'grad 20'
+ if (nf.eq.0) return
+ goto 40
+ 30 call var_to_geom(n,x)
+ call chainbuild
+c write (iout,*) 'grad 30'
+C
+C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
+C
+ 40 call cartder
+c write (iout,*) 'grad 40'
+c print *,'GRADIENT: nnt=',nnt,' nct=',nct,' expon=',expon
+C
+C Convert the Cartesian gradient into internal-coordinate gradient.
+C
+ ind=0
+ ind1=0
+ do i=1,nres-2
+ gthetai=0.0D0
+ gphii=0.0D0
+ do j=i+1,nres-1
+ ind=ind+1
+c ind=indmat(i,j)
+c print *,'GRAD: i=',i,' jc=',j,' ind=',ind
+ do k=1,3
+ gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
+ enddo
+ do k=1,3
+ gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
+ enddo
+ enddo
+ do j=i+1,nres-1
+ ind1=ind1+1
+c ind1=indmat(i,j)
+c print *,'GRAD: i=',i,' jx=',j,' ind1=',ind1
+ do k=1,3
+ gthetai=gthetai+dxdv(k,ind1)*gradx(k,j,icg)
+ gphii=gphii+dxdv(k+3,ind1)*gradx(k,j,icg)
+ enddo
+ enddo
+ if (i.gt.1) g(i-1)=gphii
+ if (n.gt.nphi) g(nphi+i)=gthetai
+ enddo
+ if (n.le.nphi+ntheta) goto 10
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ galphai=0.0D0
+ gomegai=0.0D0
+ do k=1,3
+ galphai=galphai+dxds(k,i)*gradx(k,i,icg)
+ enddo
+ do k=1,3
+ gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
+ enddo
+ g(ialph(i,1))=galphai
+ g(ialph(i,1)+nside)=gomegai
+ endif
+ enddo
+C
+C Add the components corresponding to local energy terms.
+C
+ 10 continue
+ do i=1,nvar
+cd write (iout,*) 'i=',i,'g=',g(i),' gloc=',gloc(i,icg)
+ g(i)=g(i)+gloc(i,icg)
+ enddo
+C Uncomment following three lines for diagnostics.
+cd call intout
+cd call briefout(0,0.0d0)
+cd write (iout,'(i3,1pe15.5)') (k,g(k),k=1,n)
+ return
+ end
+C-------------------------------------------------------------------------
+ subroutine grad_restr(n,x,nf,g,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ external ufparm
+ integer uiparm(1)
+ double precision urparm(1)
+ dimension x(maxvar),g(maxvar)
+
+ icg=mod(nf,2)+1
+ if (nf-nfl+1) 20,30,40
+ 20 call func_restr(n,x,nf,f,uiparm,urparm,ufparm)
+c write (iout,*) 'grad 20'
+ if (nf.eq.0) return
+ goto 40
+ 30 continue
+#ifdef OSF
+c Intercept NaNs in the coordinates
+c write(iout,*) (var(i),i=1,nvar)
+ x_sum=0.D0
+ do i=1,n
+ x_sum=x_sum+x(i)
+ enddo
+ if (x_sum.ne.x_sum) then
+ write(iout,*)" *** grad_restr : Found NaN in coordinates"
+ call flush(iout)
+ print *," *** grad_restr : Found NaN in coordinates"
+ return
+ endif
+#endif
+ call var_to_geom_restr(n,x)
+ call chainbuild
+C
+C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
+C
+ 40 call cartder
+C
+C Convert the Cartesian gradient into internal-coordinate gradient.
+C
+
+ ig=0
+ ind=nres-2
+ do i=2,nres-2
+ IF (mask_phi(i+2).eq.1) THEN
+ gphii=0.0D0
+ do j=i+1,nres-1
+ ind=ind+1
+ do k=1,3
+ gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
+ gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg)
+ enddo
+ enddo
+ ig=ig+1
+ g(ig)=gphii
+ ELSE
+ ind=ind+nres-1-i
+ ENDIF
+ enddo
+
+
+ ind=0
+ do i=1,nres-2
+ IF (mask_theta(i+2).eq.1) THEN
+ ig=ig+1
+ gthetai=0.0D0
+ do j=i+1,nres-1
+ ind=ind+1
+ do k=1,3
+ gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
+ gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg)
+ enddo
+ enddo
+ g(ig)=gthetai
+ ELSE
+ ind=ind+nres-1-i
+ ENDIF
+ enddo
+
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ IF (mask_side(i).eq.1) THEN
+ ig=ig+1
+ galphai=0.0D0
+ do k=1,3
+ galphai=galphai+dxds(k,i)*gradx(k,i,icg)
+ enddo
+ g(ig)=galphai
+ ENDIF
+ endif
+ enddo
+
+
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ IF (mask_side(i).eq.1) THEN
+ ig=ig+1
+ gomegai=0.0D0
+ do k=1,3
+ gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
+ enddo
+ g(ig)=gomegai
+ ENDIF
+ endif
+ enddo
+
+C
+C Add the components corresponding to local energy terms.
+C
+
+ ig=0
+ igall=0
+ do i=4,nres
+ igall=igall+1
+ if (mask_phi(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ enddo
+
+ do i=3,nres
+ igall=igall+1
+ if (mask_theta(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ enddo
+
+ do ij=1,2
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ igall=igall+1
+ if (mask_side(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ endif
+ enddo
+ enddo
+
+cd do i=1,ig
+cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i)
+cd enddo
+ return
+ end
+C-------------------------------------------------------------------------
+ subroutine cartgrad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MD_'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+c
+c This subrouting calculates total Cartesian coordinate gradient.
+c The subroutine chainbuild_cart and energy MUST be called beforehand.
+c
+#ifdef TIMING
+ time00=MPI_Wtime()
+#endif
+ icg=1
+ call sum_gradient
+#ifdef TIMING
+#endif
+cd write (iout,*) "After sum_gradient"
+cd do i=1,nres-1
+cd write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
+cd write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
+cd enddo
+c If performing constraint dynamics, add the gradients of the constraint energy
+ if(usampl.and.totT.gt.eq_time) then
+ do i=1,nct
+ do j=1,3
+ gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+ enddo
+ enddo
+ do i=1,nres-3
+ gloc(i,icg)=gloc(i,icg)+dugamma(i)
+ enddo
+ do i=1,nres-2
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
+ enddo
+ endif
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+ call intcartderiv
+#ifdef TIMING
+ time_intcartderiv=time_intcartderiv+MPI_Wtime()-time01
+#endif
+cd call checkintcartgrad
+cd write(iout,*) 'calling int_to_cart'
+cd write (iout,*) "gcart, gxcart, gloc before int_to_cart"
+ do i=1,nct
+ do j=1,3
+ gcart(j,i)=gradc(j,i,icg)
+ gxcart(j,i)=gradx(j,i,icg)
+ enddo
+cd write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3),
+cd & (gxcart(j,i),j=1,3),gloc(i,icg)
+ enddo
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+ call int_to_cart
+#ifdef TIMING
+ time_inttocart=time_inttocart+MPI_Wtime()-time01
+#endif
+cd write (iout,*) "gcart and gxcart after int_to_cart"
+cd do i=0,nres-1
+cd write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+cd & (gxcart(j,i),j=1,3)
+cd enddo
+#ifdef TIMING
+ time_cartgrad=time_cartgrad+MPI_Wtime()-time00
+#endif
+ return
+ end
+C-------------------------------------------------------------------------
+ subroutine zerograd
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.MD_'
+C
+C Initialize Cartesian-coordinate gradient
+C
+ do i=1,nres
+ do j=1,3
+ gvdwx(j,i)=0.0D0
+ gvdwxT(j,i)=0.0D0
+ gradx_scp(j,i)=0.0D0
+ gvdwc(j,i)=0.0D0
+ gvdwcT(j,i)=0.0D0
+ gvdwc_scp(j,i)=0.0D0
+ gvdwc_scpp(j,i)=0.0d0
+ gelc (j,i)=0.0D0
+ gelc_long(j,i)=0.0D0
+ gradb(j,i)=0.0d0
+ gradbx(j,i)=0.0d0
+ gvdwpp(j,i)=0.0d0
+ gel_loc(j,i)=0.0d0
+ gel_loc_long(j,i)=0.0d0
+ ghpbc(j,i)=0.0D0
+ ghpbx(j,i)=0.0D0
+ gcorr3_turn(j,i)=0.0d0
+ gcorr4_turn(j,i)=0.0d0
+ gradcorr(j,i)=0.0d0
+ gradcorr_long(j,i)=0.0d0
+ gradcorr5_long(j,i)=0.0d0
+ gradcorr6_long(j,i)=0.0d0
+ gcorr6_turn_long(j,i)=0.0d0
+ gradcorr5(j,i)=0.0d0
+ gradcorr6(j,i)=0.0d0
+ gcorr6_turn(j,i)=0.0d0
+ gsccorc(j,i)=0.0d0
+ gsccorx(j,i)=0.0d0
+ gradc(j,i,icg)=0.0d0
+ gradx(j,i,icg)=0.0d0
+ gscloc(j,i)=0.0d0
+ gsclocx(j,i)=0.0d0
+ enddo
+ enddo
+C
+C Initialize the gradient of local energy terms.
+C
+ do i=1,4*nres
+ gloc(i,icg)=0.0D0
+ enddo
+ do i=1,nres
+ gel_loc_loc(i)=0.0d0
+ gcorr_loc(i)=0.0d0
+ g_corr5_loc(i)=0.0d0
+ g_corr6_loc(i)=0.0d0
+ gel_loc_turn3(i)=0.0d0
+ gel_loc_turn4(i)=0.0d0
+ gel_loc_turn6(i)=0.0d0
+ gsccor_loc(i)=0.0d0
+ enddo
+c initialize gcart and gxcart
+ do i=0,nres
+ do j=1,3
+ gcart(j,i)=0.0d0
+ gxcart(j,i)=0.0d0
+ enddo
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------
+ double precision function fdum()
+ fdum=0.0D0
+ return
+ end
--- /dev/null
+ SUBROUTINE indexx(n,arr,indx)
+ implicit real*8 (a-h,o-z)
+ INTEGER n,indx(n),M,NSTACK
+ REAL*8 arr(n)
+c PARAMETER (M=7,NSTACK=50)
+ PARAMETER (M=7,NSTACK=500)
+ INTEGER i,indxt,ir,itemp,j,jstack,k,l,istack(NSTACK)
+ REAL*8 a
+ do 11 j=1,n
+ indx(j)=j
+11 continue
+ jstack=0
+ l=1
+ ir=n
+1 if(ir-l.lt.M)then
+ do 13 j=l+1,ir
+ indxt=indx(j)
+ a=arr(indxt)
+ do 12 i=j-1,1,-1
+ if(arr(indx(i)).le.a)goto 2
+ indx(i+1)=indx(i)
+12 continue
+ i=0
+2 indx(i+1)=indxt
+13 continue
+ if(jstack.eq.0)return
+ ir=istack(jstack)
+ l=istack(jstack-1)
+ jstack=jstack-2
+ else
+ k=(l+ir)/2
+ itemp=indx(k)
+ indx(k)=indx(l+1)
+ indx(l+1)=itemp
+ if(arr(indx(l+1)).gt.arr(indx(ir)))then
+ itemp=indx(l+1)
+ indx(l+1)=indx(ir)
+ indx(ir)=itemp
+ endif
+ if(arr(indx(l)).gt.arr(indx(ir)))then
+ itemp=indx(l)
+ indx(l)=indx(ir)
+ indx(ir)=itemp
+ endif
+ if(arr(indx(l+1)).gt.arr(indx(l)))then
+ itemp=indx(l+1)
+ indx(l+1)=indx(l)
+ indx(l)=itemp
+ endif
+ i=l+1
+ j=ir
+ indxt=indx(l)
+ a=arr(indxt)
+3 continue
+ i=i+1
+ if(arr(indx(i)).lt.a)goto 3
+4 continue
+ j=j-1
+ if(arr(indx(j)).gt.a)goto 4
+ if(j.lt.i)goto 5
+ itemp=indx(i)
+ indx(i)=indx(j)
+ indx(j)=itemp
+ goto 3
+5 indx(l)=indx(j)
+ indx(j)=indxt
+ jstack=jstack+2
+ if(jstack.gt.NSTACK)pause 'NSTACK too small in indexx'
+ if(ir-i+1.ge.j-l)then
+ istack(jstack)=ir
+ istack(jstack-1)=i
+ ir=j-1
+ else
+ istack(jstack)=j-1
+ istack(jstack-1)=l
+ l=i
+ endif
+ endif
+ goto 1
+ END
+C (C) Copr. 1986-92 Numerical Recipes Software *11915aZ%.
--- /dev/null
+ block data
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MCM'
+c include 'COMMON.MD'
+ data MovTypID
+ & /'pool','chain regrow','multi-bond','phi','theta','side chain',
+ & 'total'/
+c Conversion from poises to molecular unit and the gas constant
+c data cPoise /2.9361d0/, Rb /0.001986d0/
+ end
+c--------------------------------------------------------------------------
+ subroutine initialize
+C
+C Define constants and zero out tables.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+#ifndef ISNAN
+ external proc_proc
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.MCM'
+ include 'COMMON.MINIM'
+ include 'COMMON.DERIV'
+ include 'COMMON.SPLITELE'
+c Common blocks from the diagonalization routines
+ COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
+ COMMON /MACHSW/ KDIAG,ICORFL,IXDR
+ logical mask_r
+c real*8 text1 /'initial_i'/
+
+ mask_r=.false.
+#ifndef ISNAN
+c NaNQ initialization
+ i=-1
+ arg=100.0d0
+ rr=dacos(arg)
+#ifdef WINPGI
+ idumm=proc_proc(rr,i)
+#else
+ call proc_proc(rr,i)
+#endif
+#endif
+
+ kdiag=0
+ icorfl=0
+ iw=2
+C
+C The following is just to define auxiliary variables used in angle conversion
+C
+ pi=4.0D0*datan(1.0D0)
+ dwapi=2.0D0*pi
+ dwapi3=dwapi/3.0D0
+ pipol=0.5D0*pi
+ deg2rad=pi/180.0D0
+ rad2deg=1.0D0/deg2rad
+ angmin=10.0D0*deg2rad
+C
+C Define I/O units.
+C
+ inp= 1
+ iout= 2
+ ipdbin= 3
+ ipdb= 7
+ icart = 30
+ imol2= 4
+ igeom= 8
+ intin= 9
+ ithep= 11
+ ithep_pdb=51
+ irotam=12
+ irotam_pdb=52
+ itorp= 13
+ itordp= 23
+ ielep= 14
+ isidep=15
+ iscpp=25
+ icbase=16
+ ifourier=20
+ istat= 17
+ irest1=55
+ irest2=56
+ iifrag=57
+ ientin=18
+ ientout=19
+ ibond = 28
+ isccor = 29
+crc for write_rmsbank1
+ izs1=21
+cdr include secondary structure prediction bias
+ isecpred=27
+C
+C CSA I/O units (separated from others especially for Jooyoung)
+C
+ icsa_rbank=30
+ icsa_seed=31
+ icsa_history=32
+ icsa_bank=33
+ icsa_bank1=34
+ icsa_alpha=35
+ icsa_alpha1=36
+ icsa_bankt=37
+ icsa_int=39
+ icsa_bank_reminimized=38
+ icsa_native_int=41
+ icsa_in=40
+crc for ifc error 118
+ icsa_pdb=42
+C
+C Set default weights of the energy terms.
+C
+ wlong=1.0D0
+ welec=1.0D0
+ wtor =1.0D0
+ wang =1.0D0
+ wscloc=1.0D0
+ wstrain=1.0D0
+C
+C Zero out tables.
+C
+ print '(a,$)','Inside initialize'
+c call memmon_print_usage()
+ do i=1,maxres2
+ do j=1,3
+ c(j,i)=0.0D0
+ dc(j,i)=0.0D0
+ enddo
+ enddo
+ do i=1,maxres
+ do j=1,3
+ xloc(j,i)=0.0D0
+ enddo
+ enddo
+ do i=1,ntyp
+ do j=1,ntyp
+ aa(i,j)=0.0D0
+ bb(i,j)=0.0D0
+ augm(i,j)=0.0D0
+ sigma(i,j)=0.0D0
+ r0(i,j)=0.0D0
+ chi(i,j)=0.0D0
+ enddo
+ do j=1,2
+ bad(i,j)=0.0D0
+ enddo
+ chip(i)=0.0D0
+ alp(i)=0.0D0
+ sigma0(i)=0.0D0
+ sigii(i)=0.0D0
+ rr0(i)=0.0D0
+ a0thet(i)=0.0D0
+ do j=1,2
+ athet(j,i)=0.0D0
+ bthet(j,i)=0.0D0
+ enddo
+ do j=0,3
+ polthet(j,i)=0.0D0
+ enddo
+ do j=1,3
+ gthet(j,i)=0.0D0
+ enddo
+ theta0(i)=0.0D0
+ sig0(i)=0.0D0
+ sigc0(i)=0.0D0
+ do j=1,maxlob
+ bsc(j,i)=0.0D0
+ do k=1,3
+ censc(k,j,i)=0.0D0
+ enddo
+ do k=1,3
+ do l=1,3
+ gaussc(l,k,j,i)=0.0D0
+ enddo
+ enddo
+ nlob(i)=0
+ enddo
+ enddo
+ nlob(ntyp1)=0
+ dsc(ntyp1)=0.0D0
+ do i=1,maxtor
+ itortyp(i)=0
+ do j=1,maxtor
+ do k=1,maxterm
+ v1(k,j,i)=0.0D0
+ v2(k,j,i)=0.0D0
+ enddo
+ enddo
+ enddo
+ do i=1,maxres
+ itype(i)=0
+ itel(i)=0
+ enddo
+C Initialize the bridge arrays
+ ns=0
+ nss=0
+ nhpb=0
+ do i=1,maxss
+ iss(i)=0
+ enddo
+ do i=1,maxdim
+ dhpb(i)=0.0D0
+ enddo
+ do i=1,maxres
+ ihpb(i)=0
+ jhpb(i)=0
+ enddo
+C
+C Initialize timing.
+C
+ call set_timers
+C
+C Initialize variables used in minimization.
+C
+c maxfun=5000
+c maxit=2000
+ maxfun=500
+ maxit=200
+ tolf=1.0D-2
+ rtolf=5.0D-4
+C
+C Initialize the variables responsible for the mode of gradient storage.
+C
+ nfl=0
+ icg=1
+C
+C Initialize constants used to split the energy into long- and short-range
+C components
+C
+ r_cut=2.0d0
+ rlamb=0.3d0
+#ifndef SPLITELE
+ nprint_ene=nprint_ene-1
+#endif
+ return
+ end
+c-------------------------------------------------------------------------
+ block data nazwy
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ data restyp /
+ &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
+ &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+ data onelet /
+ &'C','M','F','I','L','V','W','Y','A','G','T',
+ &'S','Q','N','E','D','H','R','K','P','X'/
+ data potname /'LJ','LJK','BP','GB','GBV'/
+ data ename /
+ & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
+ & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
+ & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," ",
+ & "DFA DIS","DFA TOR","DFA NEI","DFA BET"/
+ data wname /
+ & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
+ & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
+ & " "," ","WDFAD","WDFAT","WDFAN","WDFAB"/
+ data nprint_ene /24/
+ data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
+ & 21,24,25,26,27,0,0,0/
+ end
+c---------------------------------------------------------------------------
+ subroutine init_int_table
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer blocklengths(15),displs(15)
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.CONTACTS'
+ common /przechowalnia/ iturn3_start_all(0:MaxProcs),
+ & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
+ & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
+ & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
+ & ielend_all(maxres,0:MaxProcs-1),
+ & ntask_cont_from_all(0:max_fg_procs-1),
+ & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
+ & ntask_cont_to_all(0:max_fg_procs-1),
+ & itask_cont_to_all(0:max_fg_procs-1,0:max_fg_procs-1)
+ integer FG_GROUP,CONT_FROM_GROUP,CONT_TO_GROUP
+ logical scheck,lprint,flag
+#ifdef MPI
+ integer my_sc_int(0:max_fg_Procs-1),my_sc_intt(0:max_fg_Procs),
+ & my_ele_int(0:max_fg_Procs-1),my_ele_intt(0:max_fg_Procs)
+C... Determine the numbers of start and end SC-SC interaction
+C... to deal with by current processor.
+ do i=0,nfgtasks-1
+ itask_cont_from(i)=fg_rank
+ itask_cont_to(i)=fg_rank
+ enddo
+ lprint=.false.
+ if (lprint)
+ &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
+ n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
+ call int_bounds(n_sc_int_tot,my_sc_inds,my_sc_inde)
+ if (lprint)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank,
+ & ' n_sc_int_tot',n_sc_int_tot,' my_sc_inds=',my_sc_inds,
+ & ' my_sc_inde',my_sc_inde
+ ind_sctint=0
+ iatsc_s=0
+ iatsc_e=0
+#endif
+c lprint=.false.
+ do i=1,maxres
+ nint_gr(i)=0
+ nscp_gr(i)=0
+ do j=1,maxint_gr
+ istart(i,1)=0
+ iend(i,1)=0
+ ielstart(i)=0
+ ielend(i)=0
+ iscpstart(i,1)=0
+ iscpend(i,1)=0
+ enddo
+ enddo
+ ind_scint=0
+ ind_scint_old=0
+cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
+cd & (ihpb(i),jhpb(i),i=1,nss)
+ do i=nnt,nct-1
+ scheck=.false.
+ do ii=1,nss
+ if (ihpb(ii).eq.i+nres) then
+ scheck=.true.
+ jj=jhpb(ii)-nres
+ goto 10
+ endif
+ enddo
+ 10 continue
+cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
+ if (scheck) then
+ if (jj.eq.i+1) then
+#ifdef MPI
+c write (iout,*) 'jj=i+1'
+ call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
+ & iatsc_s,iatsc_e,i+2,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
+#else
+ nint_gr(i)=1
+ istart(i,1)=i+2
+ iend(i,1)=nct
+#endif
+ else if (jj.eq.nct) then
+#ifdef MPI
+c write (iout,*) 'jj=nct'
+ call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
+ & iatsc_s,iatsc_e,i+1,nct-1,nint_gr(i),istart(i,1),iend(i,1),*12)
+#else
+ nint_gr(i)=1
+ istart(i,1)=i+1
+ iend(i,1)=nct-1
+#endif
+ else
+#ifdef MPI
+ call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
+ & iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
+ ii=nint_gr(i)+1
+ call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
+ & iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
+#else
+ nint_gr(i)=2
+ istart(i,1)=i+1
+ iend(i,1)=jj-1
+ istart(i,2)=jj+1
+ iend(i,2)=nct
+#endif
+ endif
+ else
+#ifdef MPI
+ call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,
+ & iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
+#else
+ nint_gr(i)=1
+ istart(i,1)=i+1
+ iend(i,1)=nct
+ ind_scint=ind_scint+nct-i
+#endif
+ endif
+#ifdef MPI
+ ind_scint_old=ind_scint
+#endif
+ enddo
+ 12 continue
+#ifndef MPI
+ iatsc_s=nnt
+ iatsc_e=nct-1
+#endif
+#ifdef MPI
+ if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
+ & ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
+#endif
+ if (lprint) then
+ write (iout,'(a)') 'Interaction array:'
+ do i=iatsc_s,iatsc_e
+ write (iout,'(i3,2(2x,2i3))')
+ & i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
+ enddo
+ endif
+ ispp=4
+#ifdef MPI
+C Now partition the electrostatic-interaction array
+ npept=nct-nnt
+ nele_int_tot=(npept-ispp)*(npept-ispp+1)/2
+ call int_bounds(nele_int_tot,my_ele_inds,my_ele_inde)
+ if (lprint)
+ & write (*,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank,
+ & ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,
+ & ' my_ele_inde',my_ele_inde
+ iatel_s=0
+ iatel_e=0
+ ind_eleint=0
+ ind_eleint_old=0
+ do i=nnt,nct-3
+ ijunk=0
+ call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,
+ & iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
+ enddo ! i
+ 13 continue
+ if (iatel_s.eq.0) iatel_s=1
+ nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
+c write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
+ call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw)
+c write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw,
+c & " my_ele_inde_vdw",my_ele_inde_vdw
+ ind_eleint_vdw=0
+ ind_eleint_vdw_old=0
+ iatel_s_vdw=0
+ iatel_e_vdw=0
+ do i=nnt,nct-3
+ ijunk=0
+ call int_partition(ind_eleint_vdw,my_ele_inds_vdw,
+ & my_ele_inde_vdw,i,
+ & iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),
+ & ielend_vdw(i),*15)
+c write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
+c & " ielend_vdw",ielend_vdw(i)
+ enddo ! i
+ if (iatel_s_vdw.eq.0) iatel_s_vdw=1
+ 15 continue
+#else
+ iatel_s=nnt
+ iatel_e=nct-5
+ do i=iatel_s,iatel_e
+ ielstart(i)=i+4
+ ielend(i)=nct-1
+ enddo
+ iatel_s_vdw=nnt
+ iatel_e_vdw=nct-3
+ do i=iatel_s_vdw,iatel_e_vdw
+ ielstart_vdw(i)=i+2
+ ielend_vdw(i)=nct-1
+ enddo
+#endif
+ if (lprint) then
+ write (*,'(a)') 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank
+ write (iout,*) 'Electrostatic interaction array:'
+ do i=iatel_s,iatel_e
+ write (iout,'(i3,2(2x,2i3))') i,ielstart(i),ielend(i)
+ enddo
+ endif ! lprint
+c iscp=3
+ iscp=2
+C Partition the SC-p interaction array
+#ifdef MPI
+ nscp_int_tot=(npept-iscp+1)*(npept-iscp+1)
+ call int_bounds(nscp_int_tot,my_scp_inds,my_scp_inde)
+ if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',myrank,
+ & ' nscp_int_tot',nscp_int_tot,' my_scp_inds=',my_scp_inds,
+ & ' my_scp_inde',my_scp_inde
+ iatscp_s=0
+ iatscp_e=0
+ ind_scpint=0
+ ind_scpint_old=0
+ do i=nnt,nct-1
+ if (i.lt.nnt+iscp) then
+cd write (iout,*) 'i.le.nnt+iscp'
+ call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
+ & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),
+ & iscpend(i,1),*14)
+ else if (i.gt.nct-iscp) then
+cd write (iout,*) 'i.gt.nct-iscp'
+ call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
+ & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
+ & iscpend(i,1),*14)
+ else
+ call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
+ & iatscp_s,iatscp_e,nnt,i-iscp,nscp_gr(i),iscpstart(i,1),
+ & iscpend(i,1),*14)
+ ii=nscp_gr(i)+1
+ call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,
+ & iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),
+ & iscpend(i,ii),*14)
+ endif
+ enddo ! i
+ 14 continue
+#else
+ iatscp_s=nnt
+ iatscp_e=nct-1
+ do i=nnt,nct-1
+ if (i.lt.nnt+iscp) then
+ nscp_gr(i)=1
+ iscpstart(i,1)=i+iscp
+ iscpend(i,1)=nct
+ elseif (i.gt.nct-iscp) then
+ nscp_gr(i)=1
+ iscpstart(i,1)=nnt
+ iscpend(i,1)=i-iscp
+ else
+ nscp_gr(i)=2
+ iscpstart(i,1)=nnt
+ iscpend(i,1)=i-iscp
+ iscpstart(i,2)=i+iscp
+ iscpend(i,2)=nct
+ endif
+ enddo ! i
+#endif
+ if (lprint) then
+ write (iout,'(a)') 'SC-p interaction array:'
+ do i=iatscp_s,iatscp_e
+ write (iout,'(i3,2(2x,2i3))')
+ & i,(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
+ enddo
+ endif ! lprint
+C Partition local interactions
+#ifdef MPI
+ call int_bounds(nres-2,loc_start,loc_end)
+ loc_start=loc_start+1
+ loc_end=loc_end+1
+ call int_bounds(nres-2,ithet_start,ithet_end)
+ ithet_start=ithet_start+2
+ ithet_end=ithet_end+2
+ call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
+ iturn3_start=iturn3_start+nnt
+ iphi_start=iturn3_start+2
+ iturn3_end=iturn3_end+nnt
+ iphi_end=iturn3_end+2
+ iturn3_start=iturn3_start-1
+ iturn3_end=iturn3_end-1
+ call int_bounds(nres-3,iphi1_start,iphi1_end)
+ iphi1_start=iphi1_start+3
+ iphi1_end=iphi1_end+3
+ call int_bounds(nct-nnt-3,iturn4_start,iturn4_end)
+ iturn4_start=iturn4_start+nnt
+ iphid_start=iturn4_start+2
+ iturn4_end=iturn4_end+nnt
+ iphid_end=iturn4_end+2
+ iturn4_start=iturn4_start-1
+ iturn4_end=iturn4_end-1
+ call int_bounds(nres-2,ibond_start,ibond_end)
+ ibond_start=ibond_start+1
+ ibond_end=ibond_end+1
+ call int_bounds(nct-nnt,ibondp_start,ibondp_end)
+ ibondp_start=ibondp_start+nnt
+ ibondp_end=ibondp_end+nnt
+ call int_bounds1(nres-1,ivec_start,ivec_end)
+ print *,"Processor",myrank,fg_rank,fg_rank1,
+ & " ivec_start",ivec_start," ivec_end",ivec_end
+ iset_start=loc_start+2
+ iset_end=loc_end+2
+ if (ndih_constr.eq.0) then
+ idihconstr_start=1
+ idihconstr_end=0
+ else
+ call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
+ endif
+ nsumgrad=(nres-nnt)*(nres-nnt+1)/2
+ nlen=nres-nnt+1
+ call int_bounds(nsumgrad,ngrad_start,ngrad_end)
+ igrad_start=((2*nlen+1)
+ & -sqrt(float((2*nlen-1)**2-8*(ngrad_start-1))))/2
+ jgrad_start(igrad_start)=
+ & ngrad_start-(2*nlen-igrad_start)*(igrad_start-1)/2
+ & +igrad_start
+ jgrad_end(igrad_start)=nres
+ igrad_end=((2*nlen+1)
+ & -sqrt(float((2*nlen-1)**2-8*(ngrad_end-1))))/2
+ if (igrad_end.gt.igrad_start) jgrad_start(igrad_end)=igrad_end+1
+ jgrad_end(igrad_end)=ngrad_end-(2*nlen-igrad_end)*(igrad_end-1)/2
+ & +igrad_end
+ do i=igrad_start+1,igrad_end-1
+ jgrad_start(i)=i+1
+ jgrad_end(i)=nres
+ enddo
+ if (lprint) then
+ write (*,*) 'Processor:',fg_rank,' CG group',kolor,
+ & ' absolute rank',myrank,
+ & ' loc_start',loc_start,' loc_end',loc_end,
+ & ' ithet_start',ithet_start,' ithet_end',ithet_end,
+ & ' iphi_start',iphi_start,' iphi_end',iphi_end,
+ & ' iphid_start',iphid_start,' iphid_end',iphid_end,
+ & ' ibond_start',ibond_start,' ibond_end',ibond_end,
+ & ' ibondp_start',ibondp_start,' ibondp_end',ibondp_end,
+ & ' iturn3_start',iturn3_start,' iturn3_end',iturn3_end,
+ & ' iturn4_start',iturn4_start,' iturn4_end',iturn4_end,
+ & ' ivec_start',ivec_start,' ivec_end',ivec_end,
+ & ' iset_start',iset_start,' iset_end',iset_end,
+ & ' idihconstr_start',idihconstr_start,' idihconstr_end',
+ & idihconstr_end
+ write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
+ & igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
+ & ' ngrad_end',ngrad_end
+ do i=igrad_start,igrad_end
+ write(*,*) 'Processor:',fg_rank,myrank,i,
+ & jgrad_start(i),jgrad_end(i)
+ enddo
+ endif
+ if (nfgtasks.gt.1) then
+ call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,
+ & MPI_INTEGER,FG_COMM1,IERROR)
+ iaux=ivec_end-ivec_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,ivec_count(0),1,
+ & MPI_INTEGER,FG_COMM1,IERROR)
+ call MPI_Allgather(iset_start-2,1,MPI_INTEGER,iset_displ(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ iaux=iset_end-iset_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,iset_count(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(ibond_start,1,MPI_INTEGER,ibond_displ(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ iaux=ibond_end-ibond_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,ibond_count(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(ithet_start,1,MPI_INTEGER,ithet_displ(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ iaux=ithet_end-ithet_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,ithet_count(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iphi_start,1,MPI_INTEGER,iphi_displ(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ iaux=iphi_end-iphi_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,iphi_count(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iphi1_start,1,MPI_INTEGER,iphi1_displ(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ iaux=iphi1_end-iphi1_start+1
+ call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+ do i=0,maxprocs-1
+ do j=1,maxres
+ ielstart_all(j,i)=0
+ ielend_all(j,i)=0
+ enddo
+ enddo
+ call MPI_Allgather(iturn3_start,1,MPI_INTEGER,
+ & iturn3_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iturn4_start,1,MPI_INTEGER,
+ & iturn4_start_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iturn3_end,1,MPI_INTEGER,
+ & iturn3_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iturn4_end,1,MPI_INTEGER,
+ & iturn4_end_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iatel_s,1,MPI_INTEGER,
+ & iatel_s_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(iatel_e,1,MPI_INTEGER,
+ & iatel_e_all(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(ielstart(1),maxres,MPI_INTEGER,
+ & ielstart_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(ielend(1),maxres,MPI_INTEGER,
+ & ielend_all(1,0),maxres,MPI_INTEGER,FG_COMM,IERROR)
+ if (lprint) then
+ write (iout,*) "iatel_s_all",(iatel_s_all(i),i=0,nfgtasks)
+ write (iout,*) "iatel_e_all",(iatel_e_all(i),i=0,nfgtasks)
+ write (iout,*) "iturn3_start_all",
+ & (iturn3_start_all(i),i=0,nfgtasks-1)
+ write (iout,*) "iturn3_end_all",
+ & (iturn3_end_all(i),i=0,nfgtasks-1)
+ write (iout,*) "iturn4_start_all",
+ & (iturn4_start_all(i),i=0,nfgtasks-1)
+ write (iout,*) "iturn4_end_all",
+ & (iturn4_end_all(i),i=0,nfgtasks-1)
+ write (iout,*) "The ielstart_all array"
+ do i=nnt,nct
+ write (iout,'(20i4)') i,(ielstart_all(i,j),j=0,nfgtasks-1)
+ enddo
+ write (iout,*) "The ielend_all array"
+ do i=nnt,nct
+ write (iout,'(20i4)') i,(ielend_all(i,j),j=0,nfgtasks-1)
+ enddo
+ call flush(iout)
+ endif
+ ntask_cont_from=0
+ ntask_cont_to=0
+ itask_cont_from(0)=fg_rank
+ itask_cont_to(0)=fg_rank
+ flag=.false.
+ do ii=iturn3_start,iturn3_end
+ call add_int(ii,ii+2,iturn3_sent(1,ii),
+ & ntask_cont_to,itask_cont_to,flag)
+ enddo
+ do ii=iturn4_start,iturn4_end
+ call add_int(ii,ii+3,iturn4_sent(1,ii),
+ & ntask_cont_to,itask_cont_to,flag)
+ enddo
+ do ii=iturn3_start,iturn3_end
+ call add_int_from(ii,ii+2,ntask_cont_from,itask_cont_from)
+ enddo
+ do ii=iturn4_start,iturn4_end
+ call add_int_from(ii,ii+3,ntask_cont_from,itask_cont_from)
+ enddo
+ if (lprint) then
+ write (iout,*) "After turn3 ntask_cont_from",ntask_cont_from,
+ & " ntask_cont_to",ntask_cont_to
+ write (iout,*) "itask_cont_from",
+ & (itask_cont_from(i),i=1,ntask_cont_from)
+ write (iout,*) "itask_cont_to",
+ & (itask_cont_to(i),i=1,ntask_cont_to)
+ call flush(iout)
+ endif
+c write (iout,*) "Loop forward"
+c call flush(iout)
+ do i=iatel_s,iatel_e
+c write (iout,*) "from loop i=",i
+c call flush(iout)
+ do j=ielstart(i),ielend(i)
+ call add_int_from(i,j,ntask_cont_from,itask_cont_from)
+ enddo
+ enddo
+c write (iout,*) "Loop backward iatel_e-1",iatel_e-1,
+c & " iatel_e",iatel_e
+c call flush(iout)
+ nat_sent=0
+ do i=iatel_s,iatel_e
+c write (iout,*) "i",i," ielstart",ielstart(i),
+c & " ielend",ielend(i)
+c call flush(iout)
+ flag=.false.
+ do j=ielstart(i),ielend(i)
+ call add_int(i,j,iint_sent(1,j,nat_sent+1),ntask_cont_to,
+ & itask_cont_to,flag)
+ enddo
+ if (flag) then
+ nat_sent=nat_sent+1
+ iat_sent(nat_sent)=i
+ endif
+ enddo
+ if (lprint) then
+ write (iout,*)"After longrange ntask_cont_from",ntask_cont_from,
+ & " ntask_cont_to",ntask_cont_to
+ write (iout,*) "itask_cont_from",
+ & (itask_cont_from(i),i=1,ntask_cont_from)
+ write (iout,*) "itask_cont_to",
+ & (itask_cont_to(i),i=1,ntask_cont_to)
+ call flush(iout)
+ write (iout,*) "iint_sent"
+ do i=1,nat_sent
+ ii=iat_sent(i)
+ write (iout,'(20i4)') ii,(j,(iint_sent(k,j,i),k=1,4),
+ & j=ielstart(ii),ielend(ii))
+ enddo
+ write (iout,*) "iturn3_sent iturn3_start",iturn3_start,
+ & " iturn3_end",iturn3_end
+ write (iout,'(20i4)') (i,(iturn3_sent(j,i),j=1,4),
+ & i=iturn3_start,iturn3_end)
+ write (iout,*) "iturn4_sent iturn4_start",iturn4_start,
+ & " iturn4_end",iturn4_end
+ write (iout,'(20i4)') (i,(iturn4_sent(j,i),j=1,4),
+ & i=iturn4_start,iturn4_end)
+ call flush(iout)
+ endif
+ call MPI_Gather(ntask_cont_from,1,MPI_INTEGER,
+ & ntask_cont_from_all,1,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "Gather ntask_cont_from ended"
+c call flush(iout)
+ call MPI_Gather(itask_cont_from(0),max_fg_procs,MPI_INTEGER,
+ & itask_cont_from_all(0,0),max_fg_procs,MPI_INTEGER,king,
+ & FG_COMM,IERR)
+c write (iout,*) "Gather itask_cont_from ended"
+c call flush(iout)
+ call MPI_Gather(ntask_cont_to,1,MPI_INTEGER,ntask_cont_to_all,
+ & 1,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "Gather ntask_cont_to ended"
+c call flush(iout)
+ call MPI_Gather(itask_cont_to,max_fg_procs,MPI_INTEGER,
+ & itask_cont_to_all,max_fg_procs,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "Gather itask_cont_to ended"
+c call flush(iout)
+ if (fg_rank.eq.king) then
+ write (iout,*)"Contact receive task map (proc, #tasks, tasks)"
+ do i=0,nfgtasks-1
+ write (iout,'(20i4)') i,ntask_cont_from_all(i),
+ & (itask_cont_from_all(j,i),j=1,ntask_cont_from_all(i))
+ enddo
+ write (iout,*)
+ call flush(iout)
+ write (iout,*) "Contact send task map (proc, #tasks, tasks)"
+ do i=0,nfgtasks-1
+ write (iout,'(20i4)') i,ntask_cont_to_all(i),
+ & (itask_cont_to_all(j,i),j=1,ntask_cont_to_all(i))
+ enddo
+ write (iout,*)
+ call flush(iout)
+C Check if every send will have a matching receive
+ ncheck_to=0
+ ncheck_from=0
+ do i=0,nfgtasks-1
+ ncheck_to=ncheck_to+ntask_cont_to_all(i)
+ ncheck_from=ncheck_from+ntask_cont_from_all(i)
+ enddo
+ write (iout,*) "Control sums",ncheck_from,ncheck_to
+ if (ncheck_from.ne.ncheck_to) then
+ write (iout,*) "Error: #receive differs from #send."
+ write (iout,*) "Terminating program...!"
+ call flush(iout)
+ flag=.false.
+ else
+ flag=.true.
+ do i=0,nfgtasks-1
+ do j=1,ntask_cont_to_all(i)
+ ii=itask_cont_to_all(j,i)
+ do k=1,ntask_cont_from_all(ii)
+ if (itask_cont_from_all(k,ii).eq.i) then
+ if(lprint)write(iout,*)"Matching send/receive",i,ii
+ exit
+ endif
+ enddo
+ if (k.eq.ntask_cont_from_all(ii)+1) then
+ flag=.false.
+ write (iout,*) "Error: send by",j," to",ii,
+ & " would have no matching receive"
+ endif
+ enddo
+ enddo
+ endif
+ if (.not.flag) then
+ write (iout,*) "Unmatched sends; terminating program"
+ call flush(iout)
+ endif
+ endif
+ call MPI_Bcast(flag,1,MPI_LOGICAL,king,FG_COMM,IERROR)
+c write (iout,*) "flag broadcast ended flag=",flag
+c call flush(iout)
+ if (.not.flag) then
+ call MPI_Finalize(IERROR)
+ stop "Error in INIT_INT_TABLE: unmatched send/receive."
+ endif
+ call MPI_Comm_group(FG_COMM,fg_group,IERR)
+c write (iout,*) "MPI_Comm_group ended"
+c call flush(iout)
+ call MPI_Group_incl(fg_group,ntask_cont_from+1,
+ & itask_cont_from(0),CONT_FROM_GROUP,IERR)
+ call MPI_Group_incl(fg_group,ntask_cont_to+1,itask_cont_to(0),
+ & CONT_TO_GROUP,IERR)
+ do i=1,nat_sent
+ ii=iat_sent(i)
+ iaux=4*(ielend(ii)-ielstart(ii)+1)
+ call MPI_Group_translate_ranks(fg_group,iaux,
+ & iint_sent(1,ielstart(ii),i),CONT_TO_GROUP,
+ & iint_sent_local(1,ielstart(ii),i),IERR )
+c write (iout,*) "Ranks translated i=",i
+c call flush(iout)
+ enddo
+ iaux=4*(iturn3_end-iturn3_start+1)
+ call MPI_Group_translate_ranks(fg_group,iaux,
+ & iturn3_sent(1,iturn3_start),CONT_TO_GROUP,
+ & iturn3_sent_local(1,iturn3_start),IERR)
+ iaux=4*(iturn4_end-iturn4_start+1)
+ call MPI_Group_translate_ranks(fg_group,iaux,
+ & iturn4_sent(1,iturn4_start),CONT_TO_GROUP,
+ & iturn4_sent_local(1,iturn4_start),IERR)
+ if (lprint) then
+ write (iout,*) "iint_sent_local"
+ do i=1,nat_sent
+ ii=iat_sent(i)
+ write (iout,'(20i4)') ii,(j,(iint_sent_local(k,j,i),k=1,4),
+ & j=ielstart(ii),ielend(ii))
+ call flush(iout)
+ enddo
+ write (iout,*) "iturn3_sent_local iturn3_start",iturn3_start,
+ & " iturn3_end",iturn3_end
+ write (iout,'(20i4)') (i,(iturn3_sent_local(j,i),j=1,4),
+ & i=iturn3_start,iturn3_end)
+ write (iout,*) "iturn4_sent_local iturn4_start",iturn4_start,
+ & " iturn4_end",iturn4_end
+ write (iout,'(20i4)') (i,(iturn4_sent_local(j,i),j=1,4),
+ & i=iturn4_start,iturn4_end)
+ call flush(iout)
+ endif
+ call MPI_Group_free(fg_group,ierr)
+ call MPI_Group_free(cont_from_group,ierr)
+ call MPI_Group_free(cont_to_group,ierr)
+ call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
+ call MPI_Type_commit(MPI_UYZ,IERROR)
+ call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
+ & IERROR)
+ call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+ call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
+ call MPI_Type_commit(MPI_MU,IERROR)
+ call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
+ call MPI_Type_commit(MPI_MAT1,IERROR)
+ call MPI_Type_contiguous(8,MPI_DOUBLE_PRECISION,MPI_MAT2,IERROR)
+ call MPI_Type_commit(MPI_MAT2,IERROR)
+ call MPI_Type_contiguous(6,MPI_DOUBLE_PRECISION,MPI_THET,IERROR)
+ call MPI_Type_commit(MPI_THET,IERROR)
+ call MPI_Type_contiguous(9,MPI_DOUBLE_PRECISION,MPI_GAM,IERROR)
+ call MPI_Type_commit(MPI_GAM,IERROR)
+#ifndef MATGATHER
+c 9/22/08 Derived types to send matrices which appear in correlation terms
+ do i=0,nfgtasks-1
+ if (ivec_count(i).eq.ivec_count(0)) then
+ lentyp(i)=0
+ else
+ lentyp(i)=1
+ endif
+ enddo
+ do ind_typ=lentyp(0),lentyp(nfgtasks-1)
+ if (ind_typ.eq.0) then
+ ichunk=ivec_count(0)
+ else
+ ichunk=ivec_count(1)
+ endif
+c do i=1,4
+c blocklengths(i)=4
+c enddo
+c displs(1)=0
+c do i=2,4
+c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+c enddo
+c do i=1,4
+c blocklengths(i)=blocklengths(i)*ichunk
+c enddo
+c write (iout,*) "blocklengths and displs"
+c do i=1,4
+c write (iout,*) i,blocklengths(i),displs(i)
+c enddo
+c call flush(iout)
+c call MPI_Type_indexed(4,blocklengths(1),displs(1),
+c & MPI_DOUBLE_PRECISION,MPI_ROTAT1(ind_typ),IERROR)
+c call MPI_Type_commit(MPI_ROTAT1(ind_typ),IERROR)
+c write (iout,*) "MPI_ROTAT1",MPI_ROTAT1
+c do i=1,4
+c blocklengths(i)=2
+c enddo
+c displs(1)=0
+c do i=2,4
+c displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+c enddo
+c do i=1,4
+c blocklengths(i)=blocklengths(i)*ichunk
+c enddo
+c write (iout,*) "blocklengths and displs"
+c do i=1,4
+c write (iout,*) i,blocklengths(i),displs(i)
+c enddo
+c call flush(iout)
+c call MPI_Type_indexed(4,blocklengths(1),displs(1),
+c & MPI_DOUBLE_PRECISION,MPI_ROTAT2(ind_typ),IERROR)
+c call MPI_Type_commit(MPI_ROTAT2(ind_typ),IERROR)
+c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
+ do i=1,8
+ blocklengths(i)=2
+ enddo
+ displs(1)=0
+ do i=2,8
+ displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+ enddo
+ do i=1,15
+ blocklengths(i)=blocklengths(i)*ichunk
+ enddo
+ call MPI_Type_indexed(8,blocklengths,displs,
+ & MPI_DOUBLE_PRECISION,MPI_PRECOMP11(ind_typ),IERROR)
+ call MPI_Type_commit(MPI_PRECOMP11(ind_typ),IERROR)
+ do i=1,8
+ blocklengths(i)=4
+ enddo
+ displs(1)=0
+ do i=2,8
+ displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+ enddo
+ do i=1,15
+ blocklengths(i)=blocklengths(i)*ichunk
+ enddo
+ call MPI_Type_indexed(8,blocklengths,displs,
+ & MPI_DOUBLE_PRECISION,MPI_PRECOMP12(ind_typ),IERROR)
+ call MPI_Type_commit(MPI_PRECOMP12(ind_typ),IERROR)
+ do i=1,6
+ blocklengths(i)=4
+ enddo
+ displs(1)=0
+ do i=2,6
+ displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+ enddo
+ do i=1,6
+ blocklengths(i)=blocklengths(i)*ichunk
+ enddo
+ call MPI_Type_indexed(6,blocklengths,displs,
+ & MPI_DOUBLE_PRECISION,MPI_PRECOMP22(ind_typ),IERROR)
+ call MPI_Type_commit(MPI_PRECOMP22(ind_typ),IERROR)
+ do i=1,2
+ blocklengths(i)=8
+ enddo
+ displs(1)=0
+ do i=2,2
+ displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+ enddo
+ do i=1,2
+ blocklengths(i)=blocklengths(i)*ichunk
+ enddo
+ call MPI_Type_indexed(2,blocklengths,displs,
+ & MPI_DOUBLE_PRECISION,MPI_PRECOMP23(ind_typ),IERROR)
+ call MPI_Type_commit(MPI_PRECOMP23(ind_typ),IERROR)
+ do i=1,4
+ blocklengths(i)=1
+ enddo
+ displs(1)=0
+ do i=2,4
+ displs(i)=displs(i-1)+blocklengths(i-1)*maxres
+ enddo
+ do i=1,4
+ blocklengths(i)=blocklengths(i)*ichunk
+ enddo
+ call MPI_Type_indexed(4,blocklengths,displs,
+ & MPI_DOUBLE_PRECISION,MPI_ROTAT_OLD(ind_typ),IERROR)
+ call MPI_Type_commit(MPI_ROTAT_OLD(ind_typ),IERROR)
+ enddo
+#endif
+ endif
+ iint_start=ivec_start+1
+ iint_end=ivec_end+1
+ do i=0,nfgtasks-1
+ iint_count(i)=ivec_count(i)
+ iint_displ(i)=ivec_displ(i)
+ ivec_displ(i)=ivec_displ(i)-1
+ iset_displ(i)=iset_displ(i)-1
+ ithet_displ(i)=ithet_displ(i)-1
+ iphi_displ(i)=iphi_displ(i)-1
+ iphi1_displ(i)=iphi1_displ(i)-1
+ ibond_displ(i)=ibond_displ(i)-1
+ enddo
+ if (nfgtasks.gt.1 .and. fg_rank.eq.king
+ & .and. (me.eq.0 .or. out1file)) then
+ write (iout,*) "IVEC_DISPL, IVEC_COUNT, ISET_START, ISET_COUNT"
+ do i=0,nfgtasks-1
+ write (iout,*) i,ivec_displ(i),ivec_count(i),iset_displ(i),
+ & iset_count(i)
+ enddo
+ write (iout,*) "iphi_start",iphi_start," iphi_end",iphi_end,
+ & " iphi1_start",iphi1_start," iphi1_end",iphi1_end
+ write (iout,*)"IPHI_COUNT, IPHI_DISPL, IPHI1_COUNT, IPHI1_DISPL"
+ do i=0,nfgtasks-1
+ write (iout,*) i,iphi_count(i),iphi_displ(i),iphi1_count(i),
+ & iphi1_displ(i)
+ enddo
+ write(iout,'(i10,a,i10,a,i10,a/a,i3,a)') n_sc_int_tot,' SC-SC ',
+ & nele_int_tot,' electrostatic and ',nscp_int_tot,
+ & ' SC-p interactions','were distributed among',nfgtasks,
+ & ' fine-grain processors.'
+ endif
+#else
+ loc_start=2
+ loc_end=nres-1
+ ithet_start=3
+ ithet_end=nres
+ iturn3_start=nnt
+ iturn3_end=nct-3
+ iturn4_start=nnt
+ iturn4_end=nct-4
+ iphi_start=nnt+3
+ iphi_end=nct
+ iphi1_start=4
+ iphi1_end=nres
+ idihconstr_start=1
+ idihconstr_end=ndih_constr
+ iphid_start=iphi_start
+ iphid_end=iphi_end-1
+ ibond_start=2
+ ibond_end=nres-1
+ ibondp_start=nnt+1
+ ibondp_end=nct
+ ivec_start=1
+ ivec_end=nres-1
+ iset_start=3
+ iset_end=nres+1
+ iint_start=2
+ iint_end=nres-1
+#endif
+ return
+ end
+#ifdef MPI
+c---------------------------------------------------------------------------
+ subroutine add_int(ii,jj,itask,ntask_cont_to,itask_cont_to,flag)
+ implicit none
+ include "DIMENSIONS"
+ include "COMMON.INTERACT"
+ include "COMMON.SETUP"
+ include "COMMON.IOUNITS"
+ integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+ logical flag
+ integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
+ & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
+ common /przechowalnia/ iturn3_start_all(0:MaxProcs),
+ & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
+ & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
+ & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
+ & ielend_all(maxres,0:MaxProcs-1)
+ integer iproc,isent,k,l
+c Determines whether to send interaction ii,jj to other processors; a given
+c interaction can be sent to at most 2 processors.
+c Sets flag=.true. if interaction ii,jj needs to be sent to at least
+c one processor, otherwise flag is unchanged from the input value.
+ isent=0
+ itask(1)=fg_rank
+ itask(2)=fg_rank
+ itask(3)=fg_rank
+ itask(4)=fg_rank
+c write (iout,*) "ii",ii," jj",jj
+c Loop over processors to check if anybody could need interaction ii,jj
+ do iproc=0,fg_rank-1
+c Check if the interaction matches any turn3 at iproc
+ do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
+ l=k+2
+ if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
+ & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
+ & then
+c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj,"kl",k,l
+c call flush(iout)
+ flag=.true.
+ if (iproc.ne.itask(1).and.iproc.ne.itask(2)
+ & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
+ isent=isent+1
+ itask(isent)=iproc
+ call add_task(iproc,ntask_cont_to,itask_cont_to)
+ endif
+ endif
+ enddo
+C Check if the interaction matches any turn4 at iproc
+ do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
+ l=k+3
+ if (k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1
+ & .or. k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1 .and. l.eq.jj-1)
+ & then
+c write (iout,*) "turn3 to iproc",iproc," ij",ii,jj," kl",k,l
+c call flush(iout)
+ flag=.true.
+ if (iproc.ne.itask(1).and.iproc.ne.itask(2)
+ & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
+ isent=isent+1
+ itask(isent)=iproc
+ call add_task(iproc,ntask_cont_to,itask_cont_to)
+ endif
+ endif
+ enddo
+ if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0 .and.
+ & iatel_s_all(iproc).le.ii-1 .and. iatel_e_all(iproc).ge.ii-1)then
+ if (ielstart_all(ii-1,iproc).le.jj-1.and.
+ & ielend_all(ii-1,iproc).ge.jj-1) then
+ flag=.true.
+ if (iproc.ne.itask(1).and.iproc.ne.itask(2)
+ & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
+ isent=isent+1
+ itask(isent)=iproc
+ call add_task(iproc,ntask_cont_to,itask_cont_to)
+ endif
+ endif
+ if (ielstart_all(ii-1,iproc).le.jj+1.and.
+ & ielend_all(ii-1,iproc).ge.jj+1) then
+ flag=.true.
+ if (iproc.ne.itask(1).and.iproc.ne.itask(2)
+ & .and.iproc.ne.itask(3).and.iproc.ne.itask(4)) then
+ isent=isent+1
+ itask(isent)=iproc
+ call add_task(iproc,ntask_cont_to,itask_cont_to)
+ endif
+ endif
+ endif
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine add_int_from(ii,jj,ntask_cont_from,itask_cont_from)
+ implicit none
+ include "DIMENSIONS"
+ include "COMMON.INTERACT"
+ include "COMMON.SETUP"
+ include "COMMON.IOUNITS"
+ integer ii,jj,itask(2),ntask_cont_from,
+ & itask_cont_from(0:MaxProcs-1)
+ logical flag
+ integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
+ & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
+ common /przechowalnia/ iturn3_start_all(0:MaxProcs),
+ & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
+ & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
+ & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
+ & ielend_all(maxres,0:MaxProcs-1)
+ integer iproc,k,l
+ do iproc=fg_rank+1,nfgtasks-1
+ do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
+ l=k+2
+ if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
+ & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
+ & then
+c write (iout,*)"turn3 from iproc",iproc," ij",ii,jj," kl",k,l
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ enddo
+ do k=iturn4_start_all(iproc),iturn4_end_all(iproc)
+ l=k+3
+ if (k.eq.ii+1 .and. l.eq.jj+1 .or. k.eq.ii+1.and.l.eq.jj-1
+ & .or. k.eq.ii-1 .and. l.eq.jj-1 .or. k.eq.ii-1 .and. l.eq.jj+1)
+ & then
+c write (iout,*)"turn4 from iproc",iproc," ij",ii,jj," kl",k,l
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ enddo
+ if (iatel_s_all(iproc).gt.0 .and. iatel_e_all(iproc).gt.0) then
+ if (ii+1.ge.iatel_s_all(iproc).and.ii+1.le.iatel_e_all(iproc))
+ & then
+ if (jj+1.ge.ielstart_all(ii+1,iproc).and.
+ & jj+1.le.ielend_all(ii+1,iproc)) then
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ if (jj-1.ge.ielstart_all(ii+1,iproc).and.
+ & jj-1.le.ielend_all(ii+1,iproc)) then
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ endif
+ if (ii-1.ge.iatel_s_all(iproc).and.ii-1.le.iatel_e_all(iproc))
+ & then
+ if (jj-1.ge.ielstart_all(ii-1,iproc).and.
+ & jj-1.le.ielend_all(ii-1,iproc)) then
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ if (jj+1.ge.ielstart_all(ii-1,iproc).and.
+ & jj+1.le.ielend_all(ii-1,iproc)) then
+ call add_task(iproc,ntask_cont_from,itask_cont_from)
+ endif
+ endif
+ endif
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine add_task(iproc,ntask_cont,itask_cont)
+ implicit none
+ include "DIMENSIONS"
+ integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+ integer ii
+ do ii=1,ntask_cont
+ if (itask_cont(ii).eq.iproc) return
+ enddo
+ ntask_cont=ntask_cont+1
+ itask_cont(ntask_cont)=iproc
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine int_bounds(total_ints,lower_bound,upper_bound)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ integer total_ints,lower_bound,upper_bound
+ integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
+ nint=total_ints/nfgtasks
+ do i=1,nfgtasks
+ int4proc(i-1)=nint
+ enddo
+ nexcess=total_ints-nint*nfgtasks
+ do i=1,nexcess
+ int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
+ enddo
+ lower_bound=0
+ do i=0,fg_rank-1
+ lower_bound=lower_bound+int4proc(i)
+ enddo
+ upper_bound=lower_bound+int4proc(fg_rank)
+ lower_bound=lower_bound+1
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine int_bounds1(total_ints,lower_bound,upper_bound)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+ integer total_ints,lower_bound,upper_bound
+ integer int4proc(0:max_fg_procs),sint4proc(0:max_fg_procs)
+ nint=total_ints/nfgtasks1
+ do i=1,nfgtasks1
+ int4proc(i-1)=nint
+ enddo
+ nexcess=total_ints-nint*nfgtasks1
+ do i=1,nexcess
+ int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1
+ enddo
+ lower_bound=0
+ do i=0,fg_rank1-1
+ lower_bound=lower_bound+int4proc(i)
+ enddo
+ upper_bound=lower_bound+int4proc(fg_rank1)
+ lower_bound=lower_bound+1
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine int_partition(int_index,lower_index,upper_index,atom,
+ & at_start,at_end,first_atom,last_atom,int_gr,jat_start,jat_end,*)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ integer int_index,lower_index,upper_index,atom,at_start,at_end,
+ & first_atom,last_atom,int_gr,jat_start,jat_end
+ logical lprn
+ lprn=.false.
+ if (lprn) write (iout,*) 'int_index=',int_index
+ int_index_old=int_index
+ int_index=int_index+last_atom-first_atom+1
+ if (lprn)
+ & write (iout,*) 'int_index=',int_index,
+ & ' int_index_old',int_index_old,
+ & ' lower_index=',lower_index,
+ & ' upper_index=',upper_index,
+ & ' atom=',atom,' first_atom=',first_atom,
+ & ' last_atom=',last_atom
+ if (int_index.ge.lower_index) then
+ int_gr=int_gr+1
+ if (at_start.eq.0) then
+ at_start=atom
+ jat_start=first_atom-1+lower_index-int_index_old
+ else
+ jat_start=first_atom
+ endif
+ if (lprn) write (iout,*) 'jat_start',jat_start
+ if (int_index.ge.upper_index) then
+ at_end=atom
+ jat_end=first_atom-1+upper_index-int_index_old
+ return1
+ else
+ jat_end=last_atom
+ endif
+ if (lprn) write (iout,*) 'jat_end',jat_end
+ endif
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine hpb_partition
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+#ifdef MPI
+ call int_bounds(nhpb,link_start,link_end)
+ if (.not. out1file)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',MyRank,
+ & ' nhpb',nhpb,' link_start=',link_start,
+ & ' link_end',link_end
+#else
+ link_start=1
+ link_end=nhpb
+#endif
+ return
+ end
--- /dev/null
+ subroutine int_to_cart
+c--------------------------------------------------------------
+c This subroutine converts the energy derivatives from internal
+c coordinates to cartesian coordinates
+c-------------------------------------------------------------
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.MD_'
+ include 'COMMON.IOUNITS'
+
+c calculating dE/ddc1
+ if (nres.lt.3) return
+ do j=1,3
+ gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
+ & +gloc(nres-2,icg)*dtheta(j,1,3)
+ if(itype(2).ne.10) then
+ gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
+ & gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
+ endif
+ enddo
+c Calculating the remainder of dE/ddc2
+ do j=1,3
+ gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
+ & gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
+ if(itype(2).ne.10) then
+ gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
+ & gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
+ endif
+ if(itype(3).ne.10) then
+ gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
+ & gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
+ endif
+ if(nres.gt.4) then
+ gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
+ endif
+ enddo
+c If there are only five residues
+ if(nres.eq.5) then
+ do j=1,3
+ gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
+ & dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
+ & dtheta(j,1,5)
+ if(itype(3).ne.10) then
+ gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
+ & dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
+ endif
+ if(itype(4).ne.10) then
+ gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
+ & dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
+ endif
+ enddo
+ endif
+c If there are more than five residues
+ if(nres.gt.5) then
+ do i=3,nres-3
+ do j=1,3
+ gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
+ & +gloc(i-1,icg)*dphi(j,2,i+2)+
+ & gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
+ & gloc(nres+i-3,icg)*dtheta(j,1,i+2)
+ if(itype(i).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
+ & gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
+ endif
+ if(itype(i+1).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
+ & +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
+ endif
+ enddo
+ enddo
+ endif
+c Setting dE/ddnres-2
+ if(nres.gt.5) then
+ do j=1,3
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
+ & dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
+ & +gloc(2*nres-6,icg)*
+ & dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
+ if(itype(nres-2).ne.10) then
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
+ & dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
+ & domega(j,2,nres-2)
+ endif
+ if(itype(nres-1).ne.10) then
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
+ & dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+ & domega(j,1,nres-1)
+ endif
+ enddo
+ endif
+c Settind dE/ddnres-1
+ do j=1,3
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
+ & gloc(2*nres-5,icg)*dtheta(j,2,nres)
+ if(itype(nres-1).ne.10) then
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
+ & dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+ & domega(j,2,nres-1)
+ endif
+ enddo
+c The side-chain vector derivatives
+ do i=2,nres-1
+ if(itype(i).ne.10) then
+ do j=1,3
+ gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
+ & +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
+ enddo
+ endif
+ enddo
+ return
+ end
+
+
--- /dev/null
+ subroutine intcartderiv
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.LOCAL'
+ double precision dcostheta(3,2,maxres),
+ & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
+ & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
+ & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
+ & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
+
+#if defined(MPI) && defined(PARINTDER)
+ if (nfgtasks.gt.1 .and. me.eq.king)
+ & call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+ pi4 = 0.5d0*pipol
+ pi34 = 3*pi4
+
+c write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
+c Derivatives of theta's
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+ do i=max0(ithet_start-1,3),ithet_end
+#else
+ do i=3,nres
+#endif
+ cost=dcos(theta(i))
+ sint=sqrt(1-cost*cost)
+ do j=1,3
+ dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
+ & vbld(i-1)
+ dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)
+ dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
+ & vbld(i)
+ dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
+ enddo
+ enddo
+
+c Derivatives of phi:
+c If phi is 0 or 180 degrees, then the formulas
+c have to be derived by power series expansion of the
+c conventional formulas around 0 and 180.
+#ifdef PARINTDER
+ do i=iphi1_start,iphi1_end
+#else
+ do i=4,nres
+#endif
+c the conventional case
+ sint=dsin(theta(i))
+ sint1=dsin(theta(i-1))
+ sing=dsin(phi(i))
+ cost=dcos(theta(i))
+ cost1=dcos(theta(i-1))
+ cosg=dcos(phi(i))
+ scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+c Obtaining the gamma derivatives from sine derivative
+ if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
+ & phi(i).gt.pi34.and.phi(i).le.pi.or.
+ & phi(i).gt.-pi.and.phi(i).le.-pi34) then
+ call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+ & -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
+ dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
+ dsinphi(j,2,i)=
+ & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+ & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+ & dc_norm(j,i-3))/vbld(i-2)
+ dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
+ dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+ & dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+ & dcostheta(j,1,i)
+ dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
+ dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
+ & dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+ & dc_norm(j,i-1))/vbld(i)
+ dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
+ enddo
+ endif
+ enddo
+#ifdef CRYST_SC
+c Derivatives of side-chain angles alpha and omega
+#if defined(MPI) && defined(PARINTDER)
+ do i=ibond_start,ibond_end
+#else
+ do i=2,nres-1
+#endif
+ if(itype(i).ne.10) then
+ fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
+ fac6=fac5/vbld(i)
+ fac7=fac5*fac5
+ fac8=fac5/vbld(i+1)
+ fac9=fac5/vbld(i+nres)
+ scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
+ scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
+ cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
+ & scalar(dC_norm(1,i),dC_norm(1,i+nres))
+ & -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
+ sina=sqrt(1-cosa*cosa)
+ sino=dsin(omeg(i))
+ do j=1,3
+ dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
+ & dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
+ dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
+ dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
+ & scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
+ dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
+ dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
+ & dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
+ & vbld(i+nres))
+ dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
+ enddo
+c obtaining the derivatives of omega from sines
+ if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
+ & omeg(i).gt.pi34.and.omeg(i).le.pi.or.
+ & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
+ fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
+ & dsin(theta(i+1)))
+ fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
+ fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
+ call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
+ call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
+ call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
+ coso_inv=1.0d0/dcos(omeg(i))
+ do j=1,3
+ dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
+ & +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
+ & sino*dc_norm(j,i-1))/vbld(i)
+ domega(j,1,i)=coso_inv*dsinomega(j,1,i)
+ dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
+ & +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
+ & -sino*dc_norm(j,i)/vbld(i+1)
+ domega(j,2,i)=coso_inv*dsinomega(j,2,i)
+ dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
+ & fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
+ & vbld(i+nres)
+ domega(j,3,i)=coso_inv*dsinomega(j,3,i)
+ enddo
+ else
+c obtaining the derivatives of omega from cosines
+ fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
+ fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
+ fac12=fac10*sina
+ fac13=fac12*fac12
+ fac14=sina*sina
+ do j=1,3
+ dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
+ & dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
+ & (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
+ & fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
+ domega(j,1,i)=-1/sino*dcosomega(j,1,i)
+ dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
+ & dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
+ & dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
+ & (scala2-fac11*cosa)*(0.25d0*sina/fac10*
+ & dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
+ & ))/fac13
+ domega(j,2,i)=-1/sino*dcosomega(j,2,i)
+ dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
+ & scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
+ & (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
+ domega(j,3,i)=-1/sino*dcosomega(j,3,i)
+ enddo
+ endif
+ endif
+ enddo
+#endif
+#if defined(MPI) && defined(PARINTDER)
+ if (nfgtasks.gt.1) then
+#ifdef DEBUG
+cd write (iout,*) "Gather dtheta"
+cd call flush(iout)
+ write (iout,*) "dtheta before gather"
+ do i=1,nres
+ write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
+ enddo
+#endif
+ call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
+ & MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
+ & king,FG_COMM,IERROR)
+#ifdef DEBUG
+cd write (iout,*) "Gather dphi"
+cd call flush(iout)
+ write (iout,*) "dphi before gather"
+ do i=1,nres
+ write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
+ enddo
+#endif
+ call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
+ & MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
+ & king,FG_COMM,IERROR)
+cd write (iout,*) "Gather dalpha"
+cd call flush(iout)
+#ifdef CRYST_SC
+ call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
+ & MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
+ & king,FG_COMM,IERROR)
+cd write (iout,*) "Gather domega"
+cd call flush(iout)
+ call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
+ & MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
+ & king,FG_COMM,IERROR)
+#endif
+ endif
+#endif
+#ifdef DEBUG
+ write (iout,*) "dtheta after gather"
+ do i=1,nres
+ write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
+ enddo
+ write (iout,*) "dphi after gather"
+ do i=1,nres
+ write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
+ enddo
+#endif
+ return
+ end
+
+ subroutine checkintcartgrad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SETUP'
+ double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
+ & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
+ double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
+ & omeg_s(maxres),dc_norm_s(3)
+ double precision aincr /1.0d-5/
+
+ do i=1,nres
+ phi_s(i)=phi(i)
+ theta_s(i)=theta(i)
+ alph_s(i)=alph(i)
+ omeg_s(i)=omeg(i)
+ enddo
+c Check theta gradient
+ write (iout,*)
+ & "Analytical (upper) and numerical (lower) gradient of theta"
+ write (iout,*)
+ do i=3,nres
+ do j=1,3
+ dcji=dc(j,i-2)
+ dc(j,i-2)=dcji+aincr
+ call chainbuild_cart
+ call int_from_cart1(.false.)
+ dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
+ dc(j,i-2)=dcji
+ dcji=dc(j,i-1)
+ dc(j,i-1)=dc(j,i-1)+aincr
+ call chainbuild_cart
+ dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
+ dc(j,i-1)=dcji
+ enddo
+ write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
+ & (dtheta(j,2,i),j=1,3)
+ write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
+ & (dthetanum(j,2,i),j=1,3)
+ write (iout,'(5x,3f10.5,5x,3f10.5)')
+ & (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
+ & (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
+ write (iout,*)
+ enddo
+c Check gamma gradient
+ write (iout,*)
+ & "Analytical (upper) and numerical (lower) gradient of gamma"
+ do i=4,nres
+ do j=1,3
+ dcji=dc(j,i-3)
+ dc(j,i-3)=dcji+aincr
+ call chainbuild_cart
+ dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
+ dc(j,i-3)=dcji
+ dcji=dc(j,i-2)
+ dc(j,i-2)=dcji+aincr
+ call chainbuild_cart
+ dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
+ dc(j,i-2)=dcji
+ dcji=dc(j,i-1)
+ dc(j,i-1)=dc(j,i-1)+aincr
+ call chainbuild_cart
+ dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
+ dc(j,i-1)=dcji
+ enddo
+ write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
+ & (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
+ & (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))')
+ & (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
+ & (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
+ & (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
+ write (iout,*)
+ enddo
+c Check alpha gradient
+ write (iout,*)
+ & "Analytical (upper) and numerical (lower) gradient of alpha"
+ do i=2,nres-1
+ if(itype(i).ne.10) then
+ do j=1,3
+ dcji=dc(j,i-1)
+ dc(j,i-1)=dcji+aincr
+ call chainbuild_cart
+ dalphanum(j,1,i)=(alph(i)-alph_s(i))
+ & /aincr
+ dc(j,i-1)=dcji
+ dcji=dc(j,i)
+ dc(j,i)=dcji+aincr
+ call chainbuild_cart
+ dalphanum(j,2,i)=(alph(i)-alph_s(i))
+ & /aincr
+ dc(j,i)=dcji
+ dcji=dc(j,i+nres)
+ dc(j,i+nres)=dc(j,i+nres)+aincr
+ call chainbuild_cart
+ dalphanum(j,3,i)=(alph(i)-alph_s(i))
+ & /aincr
+ dc(j,i+nres)=dcji
+ enddo
+ endif
+ write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
+ & (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
+ & (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))')
+ & (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
+ & (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
+ & (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
+ write (iout,*)
+ enddo
+c Check omega gradient
+ write (iout,*)
+ & "Analytical (upper) and numerical (lower) gradient of omega"
+ do i=2,nres-1
+ if(itype(i).ne.10) then
+ do j=1,3
+ dcji=dc(j,i-1)
+ dc(j,i-1)=dcji+aincr
+ call chainbuild_cart
+ domeganum(j,1,i)=(omeg(i)-omeg_s(i))
+ & /aincr
+ dc(j,i-1)=dcji
+ dcji=dc(j,i)
+ dc(j,i)=dcji+aincr
+ call chainbuild_cart
+ domeganum(j,2,i)=(omeg(i)-omeg_s(i))
+ & /aincr
+ dc(j,i)=dcji
+ dcji=dc(j,i+nres)
+ dc(j,i+nres)=dc(j,i+nres)+aincr
+ call chainbuild_cart
+ domeganum(j,3,i)=(omeg(i)-omeg_s(i))
+ & /aincr
+ dc(j,i+nres)=dcji
+ enddo
+ endif
+ write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
+ & (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
+ & (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
+ write (iout,'(5x,3(3f10.5,5x))')
+ & (domeganum(j,1,i)/domega(j,1,i),j=1,3),
+ & (domeganum(j,2,i)/domega(j,2,i),j=1,3),
+ & (domeganum(j,3,i)/domega(j,3,i),j=1,3)
+ write (iout,*)
+ enddo
+ return
+ end
+
+ subroutine chainbuild_cart
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TIME1'
+ include 'COMMON.IOUNITS'
+
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+c write (iout,*) "BCAST in chainbuild_cart"
+c call flush(iout)
+c Broadcast the order to build the chain and compute internal coordinates
+c to the slaves. The slaves receive the order in ERGASTULUM.
+ time00=MPI_Wtime()
+c write (iout,*) "CHAINBUILD_CART: DC before BCAST"
+c do i=0,nres
+c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
+c & (dc(j,i+nres),j=1,3)
+c enddo
+ if (fg_rank.eq.0)
+ & call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ time_bcast7=time_bcast7+MPI_Wtime()-time00
+ time01=MPI_Wtime()
+ call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
+ & king,FG_COMM,IERR)
+c write (iout,*) "CHAINBUILD_CART: DC after BCAST"
+c do i=0,nres
+c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
+c & (dc(j,i+nres),j=1,3)
+c enddo
+c write (iout,*) "End BCAST in chainbuild_cart"
+c call flush(iout)
+ time_bcast=time_bcast+MPI_Wtime()-time00
+ time_bcastc=time_bcastc+MPI_Wtime()-time01
+ endif
+#endif
+ do j=1,3
+ c(j,1)=dc(j,0)
+ enddo
+ do i=2,nres
+ do j=1,3
+ c(j,i)=c(j,i-1)+dc(j,i-1)
+ enddo
+ enddo
+ do i=1,nres
+ do j=1,3
+ c(j,i+nres)=c(j,i)+dc(j,i+nres)
+ enddo
+ enddo
+c write (iout,*) "CHAINBUILD_CART"
+c call cartprint
+ call int_from_cart1(.false.)
+ return
+ end
--- /dev/null
+C
+C------------------------------------------------------------------------------
+C
+ double precision function alpha(i1,i2,i3)
+c
+c Calculates the planar angle between atoms (i1), (i2), and (i3).
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ x12=c(1,i1)-c(1,i2)
+ x23=c(1,i3)-c(1,i2)
+ y12=c(2,i1)-c(2,i2)
+ y23=c(2,i3)-c(2,i2)
+ z12=c(3,i1)-c(3,i2)
+ z23=c(3,i3)-c(3,i2)
+ vnorm=dsqrt(x12*x12+y12*y12+z12*z12)
+ wnorm=dsqrt(x23*x23+y23*y23+z23*z23)
+ scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm)
+ alpha=arcos(scalar)
+ return
+ end
+C
+C------------------------------------------------------------------------------
+C
+ double precision function beta(i1,i2,i3,i4)
+c
+c Calculates the dihedral angle between atoms (i1), (i2), (i3) and (i4)
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ x12=c(1,i1)-c(1,i2)
+ x23=c(1,i3)-c(1,i2)
+ x34=c(1,i4)-c(1,i3)
+ y12=c(2,i1)-c(2,i2)
+ y23=c(2,i3)-c(2,i2)
+ y34=c(2,i4)-c(2,i3)
+ z12=c(3,i1)-c(3,i2)
+ z23=c(3,i3)-c(3,i2)
+ z34=c(3,i4)-c(3,i3)
+cd print '(2i3,3f10.5)',i1,i2,x12,y12,z12
+cd print '(2i3,3f10.5)',i2,i3,x23,y23,z23
+cd print '(2i3,3f10.5)',i3,i4,x34,y34,z34
+ wx=-y23*z34+y34*z23
+ wy=x23*z34-z23*x34
+ wz=-x23*y34+y23*x34
+ wnorm=dsqrt(wx*wx+wy*wy+wz*wz)
+ vx=y12*z23-z12*y23
+ vy=-x12*z23+z12*x23
+ vz=x12*y23-y12*x23
+ vnorm=dsqrt(vx*vx+vy*vy+vz*vz)
+ if (vnorm.gt.1.0D-13 .and. wnorm.gt.1.0D-13) then
+ scalar=(vx*wx+vy*wy+vz*wz)/(vnorm*wnorm)
+ if (dabs(scalar).gt.1.0D0)
+ &scalar=0.99999999999999D0*scalar/dabs(scalar)
+ angle=dacos(scalar)
+cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
+cd &scalar,angle
+ else
+ angle=pi
+ endif
+c if (angle.le.0.0D0) angle=pi+angle
+ tx=vy*wz-vz*wy
+ ty=-vx*wz+vz*wx
+ tz=vx*wy-vy*wx
+ scalar=tx*x23+ty*y23+tz*z23
+ if (scalar.lt.0.0D0) angle=-angle
+ beta=angle
+ return
+ end
+C
+C------------------------------------------------------------------------------
+C
+ function dist(i1,i2)
+c
+c Calculates the distance between atoms (i1) and (i2).
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ x12=c(1,i1)-c(1,i2)
+ y12=c(2,i1)-c(2,i2)
+ z12=c(3,i1)-c(3,i2)
+ dist=dsqrt(x12*x12+y12*y12+z12*z12)
+ return
+ end
+C
--- /dev/null
+ subroutine integral(gamma1,gamma2,gamma3,gamma4,ity1,ity2,a1,a2,
+ & si1,si2,si3,si4,transp,q)
+ implicit none
+ integer ity1,ity2
+ integer ilam1,ilam2,ilam3,ilam4,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4
+ logical transp
+ double precision elocal,ele
+ double precision delta,delta2,sum,ene,sumene,boltz
+ double precision q,a1(2,2),a2(2,2),si1,si2,si3,si4
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=20
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+cd write(2,*) gamma1,gamma2,ity1,ity2,a1,a2,si1,si2,si3,si4,transp
+
+cd do ilam1=-180,180,5
+cd do ilam2=-180,180,5
+cd lambda1=ilam1*conv+delta2
+cd lambda2=ilam2*conv+delta2
+cd write(2,'(2i5,2f10.5)') ilam1,ilam2,elocal(2,lambda1,lambda2),
+cd & ele(lambda1,lambda2,a1,1.0d0,1.d00)
+cd enddo
+cd enddo
+cd stop
+
+ sum=0.0d0
+ sumene=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+cd write (2,*) ilam1,ilam2,ilam3,ilam4
+cd write (2,*) lambda1,lambda2,lambda3,lambda4
+ ene=
+ & -elocal(ity1,lambda1,lambda2,.false.)*
+ & elocal(ity2,lambda3,lambda4,transp)*
+ & ele(si1*lambda1+gamma1,si3*lambda3+gamma3,a1)*
+ & ele(si2*lambda2+gamma2,si4*lambda4+gamma4,a2)
+cd write (2,*) elocal(ity1,lambda1,gamma1-pi-lambda2),
+cd & elocal(ity2,lambda3,gamma2-pi-lambda4),
+cd & ele(lambda1,lambda2,a1,si1,si3),
+cd & ele(lambda3,lambda4,a2,si2,si4)
+ sum=sum+ene
+ enddo
+ enddo
+ enddo
+ enddo
+ q=sum/(2*pi)**4*delta**4
+ write (2,* )'sum',sum,' q',q
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine integral3(gamma1,gamma2,ity1,ity2,ity3,ity4,
+ & a1,koniec,q1,q2,q3,q4)
+ implicit none
+ integer ity1,ity2,ity3,ity4
+ integer ilam1,ilam2,ilam3,ilam4,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,lambda1,
+ & lambda2,lambda3,lambda4
+ logical koniec
+ double precision elocal,ele
+ double precision delta,delta2,sum1,sum2,sum3,sum4,
+ & ene1,ene2,ene3,ene4,boltz
+ double precision q1,q2,q3,q4,a1(2,2),a2(2,2)
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+ write(2,*) gamma1,gamma2,ity1,ity2,ity3,ity4,a1,koniec
+
+cd do ilam1=-180,180,5
+cd do ilam2=-180,180,5
+cd lambda1=ilam1*conv+delta2
+cd lambda2=ilam2*conv+delta2
+cd write(2,'(2i5,2f10.5)') ilam1,ilam2,elocal(2,lambda1,lambda2),
+cd & ele(lambda1,lambda2,a1,1.0d0,1.d00)
+cd enddo
+cd enddo
+cd stop
+
+ sum1=0.0d0
+ sum2=0.0d0
+ sum3=0.0d0
+ sum4=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+cd write (2,*) ilam1,ilam2,ilam3,ilam4
+cd write (2,*) lambda1,lambda2,lambda3,lambda4
+ if (.not.koniec) then
+ ene1=
+ & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)*
+ & elocal(ity3,lambda3,gamma2-pi-lambda4,.false.)*
+ & ele(lambda2,lambda4,a1)
+ else
+ ene1=
+ & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)*
+ & elocal(ity3,lambda3,lambda4,.false.)*
+ & ele(lambda2,-lambda4,a1)
+ endif
+ ene2=
+ & elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)*
+ & elocal(ity4,lambda3,lambda4,.false.)*
+ & ele(lambda2,lambda3,a1)
+ if (.not.koniec) then
+ ene3=
+ & elocal(ity2,lambda1,lambda2,.false.)*
+ & elocal(ity3,lambda3,gamma2-pi-lambda4,.false.)*
+ & ele(lambda1,lambda4,a1)
+ else
+ ene3=
+ & elocal(ity2,lambda1,lambda2,.false.)*
+ & elocal(ity3,lambda3,lambda4,.false.)*
+ & ele(lambda1,-lambda4,a1)
+ endif
+ ene4=
+ & elocal(ity2,lambda1,lambda2,.false.)*
+ & elocal(ity4,lambda3,lambda4,.false.)*
+ & ele(lambda1,lambda3,a1)
+ sum1=sum1+ene1
+ sum2=sum2+ene2
+ sum3=sum3+ene3
+ sum4=sum4+ene4
+ enddo
+ enddo
+ enddo
+ enddo
+ q1=sum1/(2*pi)**4*delta**4
+ q2=sum2/(2*pi)**4*delta**4
+ q3=sum3/(2*pi)**4*delta**4
+ q4=sum4/(2*pi)**4*delta**4
+ write (2,* )'sum',sum1,sum2,sum3,sum4,' q',q1,q2,q3,q4
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine integral5(gamma1,gamma2,gamma3,gamma4,ity1,ity2,ity3,
+ & ity4,ity5,ity6,a1,a2,si1,si2,si3,si4,transp,ene1,ene2,ene3,ene4)
+ implicit none
+ integer ity1,ity2,ity3,ity4,ity5,ity6
+ integer ilam1,ilam2,ilam3,ilam4,ilam5,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4,lambda5
+ logical transp
+ double precision elocal,ele
+ double precision eloc1,eloc2,eloc3,eloc4,eloc5,eloc6,ele1,ele2
+ double precision delta,delta2,sum,ene,sumene,pom
+ double precision ene1,ene2,ene3,ene4,sum1,sum2,sum3,sum4,
+ & a1(2,2),a2(2,2)
+ integer si1,si2,si3,si4
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2,
+cd & ' gamma3=',gamma3,' gamma4=',gamma4
+cd write(2,*) ity1,ity2,ity3,ity4,ity5,ity6
+cd write(2,*) 'a1=',a1
+cd write(2,*) 'a2=',a2
+cd write(2,*) si1,si2,si3,si4,transp
+
+ sum1=0.0d0
+ sum2=0.0d0
+ sum3=0.0d0
+ sum4=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ do ilam5=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+ lambda5=ilam5*conv+delta2
+ if (transp) then
+ ele1=ele(lambda1,si4*lambda4,a1)
+ ele2=ele(lambda2,lambda3,a2)
+ else
+ ele1=ele(lambda1,lambda3,a1)
+ ele2=ele(lambda2,si4*lambda4,a2)
+ endif
+ eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.)
+ eloc5=elocal(ity5,lambda3,gamma4-pi-si4*lambda4,.false.)
+ pom=ele1*ele2*eloc2*eloc5
+ if (si1.gt.0) then
+ eloc1=elocal(ity1,lambda5,gamma1-pi-lambda1,.false.)
+ sum1=sum1+pom*eloc1
+ endif
+ eloc3=elocal(ity3,lambda2,lambda5,.false.)
+ sum2=sum2+pom*eloc3
+ eloc4=elocal(ity4,lambda5,gamma3-pi-lambda3,.false.)
+ sum3=sum3+pom*eloc4
+ if (si4.gt.0) then
+ eloc6=elocal(ity6,lambda4,lambda5,.false.)
+ sum4=sum4+pom*eloc6
+ endif
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ pom=1.0d0/(2*pi)**5*delta**5
+ ene1=sum1*pom
+ ene2=sum2*pom
+ ene3=sum3*pom
+ ene4=sum4*pom
+c write (2,* )'sum',sum1,sum2,sum3,sum4,' q',ene1,ene2,ene3,ene4
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine integral_turn6(gamma1,gamma2,gamma3,gamma4,ity1,ity2,
+ & ity3,ity4,ity5,ity6,a1,a2,ene_turn6)
+ implicit none
+ integer ity1,ity2,ity3,ity4,ity5,ity6
+ integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4,lambda5,lambda6
+ logical transp
+ double precision elocal,ele
+ double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6,
+ & eloc61,ele1,ele2
+ double precision delta,delta2,sum,ene,sumene,pom,ene5
+ double precision ene_turn6,sum5,a1(2,2),a2(2,2)
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+ write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2,
+ & ' gamma3=',gamma3,' gamma4=',gamma4
+ write(2,*) ity1,ity2,ity3,ity4,ity5,ity6
+ write(2,*) 'a1=',a1
+ write(2,*) 'a2=',a2
+
+ sum5=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ do ilam5=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+ lambda5=ilam5*conv+delta2
+ ele1=ele(lambda1,-lambda4,a1)
+ ele2=ele(lambda2,lambda3,a2)
+ eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.)
+ eloc5=elocal(ity5,lambda3,lambda4,.false.)
+ pom=ele1*ele2*eloc2*eloc5
+ eloc3=elocal(ity3,lambda2,gamma3-pi-lambda5,.false.)
+ eloc4=elocal(ity4,lambda5,gamma4-pi-lambda3,.false.)
+ sum5=sum5+pom*eloc3*eloc4
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ pom=-1.0d0/(2*pi)**5*delta**5
+ ene_turn6=sum5*pom
+c print *,'sum6',sum6,' ene6',ene6
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine integral6(gamma1,gamma2,gamma3,gamma4,ity1,ity2,ity3,
+ & ity4,ity5,ity6,a1,a2,si1,si2,si3,si4,transp,ene1,ene2,ene3,ene4,
+ & ene5,ene6)
+ implicit none
+ integer ity1,ity2,ity3,ity4,ity5,ity6
+ integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4,lambda5,lambda6
+ logical transp
+ double precision elocal,ele
+ double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6,
+ & eloc61,ele1,ele2
+ double precision delta,delta2,sum,ene,sumene,pom
+ double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3,
+ & sum4,sum5,sum6,a1(2,2),a2(2,2)
+ integer si1,si2,si3,si4
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2,
+cd & ' gamma3=',gamma3,' gamma4=',gamma4
+cd write(2,*) ity1,ity2,ity3,ity4,ity5,ity6
+cd write(2,*) 'a1=',a1
+cd write(2,*) 'a2=',a2
+cd write(2,*) si1,si2,si3,si4,transp
+
+ sum1=0.0d0
+ sum2=0.0d0
+ sum3=0.0d0
+ sum4=0.0d0
+ sum5=0.0d0
+ sum6=0.0d0
+ eloc1=0.0d0
+ eloc6=0.0d0
+ eloc61=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ do ilam5=-180,179,iincr
+ do ilam6=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+ lambda5=ilam5*conv+delta2
+ lambda6=ilam6*conv+delta2
+ if (transp) then
+ ele1=ele(lambda1,si4*lambda4,a1)
+ ele2=ele(lambda2,lambda3,a2)
+ else
+ ele1=ele(lambda1,lambda3,a1)
+ ele2=ele(lambda2,si4*lambda4,a2)
+ endif
+ eloc2=elocal(ity2,lambda1,gamma2-pi-lambda2,.false.)
+ eloc5=elocal(ity5,lambda3,gamma4-pi-si4*lambda4,.false.)
+ pom=ele1*ele2*eloc2*eloc5
+ if (si1.gt.0) then
+ eloc1=elocal(ity1,lambda5,gamma1-pi-lambda1,.false.)
+ endif
+ eloc3=elocal(ity3,lambda2,lambda6,.false.)
+ sum1=sum1+pom*eloc1*eloc3
+ eloc4=elocal(ity4,lambda5,gamma3-pi-lambda3,.false.)
+ if (si4.gt.0) then
+ eloc6=elocal(ity6,lambda4,lambda6,.false.)
+ eloc61=elocal(ity6,lambda4,lambda5,.false.)
+ endif
+ sum2=sum2+pom*eloc4*eloc6
+ eloc41=elocal(ity4,lambda6,gamma3-pi-lambda3,.false.)
+ sum3=sum3+pom*eloc1*eloc41
+ sum4=sum4+pom*eloc1*eloc6
+ sum5=sum5+pom*eloc3*eloc4
+ sum6=sum6+pom*eloc3*eloc61
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ pom=-1.0d0/(2*pi)**6*delta**6
+ ene1=sum1*pom
+ ene2=sum2*pom
+ ene3=sum3*pom
+ ene4=sum4*pom
+ ene5=sum5*pom
+ ene6=sum6*pom
+c print *,'sum6',sum6,' ene6',ene6
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine integral3a(gamma1,gamma2,ity1,ity2,a1,si1,ene1)
+ implicit none
+ integer ity1,ity2,ity3,ity4,ity5,ity6
+ integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4,lambda5,lambda6
+ logical transp
+ double precision elocal,ele
+ double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6,
+ & eloc61,ele1,ele2
+ double precision delta,delta2,sum,ene,sumene,pom
+ double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3,
+ & sum4,sum5,sum6,a1(2,2),a2(2,2)
+ integer si1,si2,si3,si4
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2
+cd write(2,*) ity1,ity2
+cd write(2,*) 'a1=',a1
+cd write(2,*) si1,
+
+ sum1=0.0d0
+ eloc1=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ ele1=ele(lambda1,si1*lambda3,a1)
+ eloc1=elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)
+ if (si1.gt.0) then
+ eloc2=elocal(ity2,lambda2,gamma2-pi-lambda3,.false.)
+ else
+ eloc2=elocal(ity2,lambda2,lambda3,.false.)
+ endif
+ sum1=sum1+ele1*eloc1*eloc2
+ enddo
+ enddo
+ enddo
+ pom=1.0d0/(2*pi)**3*delta**3
+ ene1=sum1*pom
+ return
+ end
+c-------------------------------------------------------------------------
+ subroutine integral4a(gamma1,gamma2,gamma3,ity1,ity2,ity3,a1,si1,
+ & ene1)
+ implicit none
+ integer ity1,ity2,ity3,ity4,ity5,ity6
+ integer ilam1,ilam2,ilam3,ilam4,ilam5,ilam6,iincr
+ double precision gamma1,gamma2,gamma3,gamma4,beta,b(2,90),lambda1,
+ & lambda2,lambda3,lambda4,lambda5,lambda6
+ logical transp
+ double precision elocal,ele
+ double precision eloc1,eloc2,eloc3,eloc4,eloc41,eloc5,eloc6,
+ & eloc61,ele1,ele2
+ double precision delta,delta2,sum,ene,sumene,pom
+ double precision ene1,ene2,ene3,ene4,ene5,ene6,sum1,sum2,sum3,
+ & sum4,sum5,sum6,a1(2,2),a2(2,2)
+ integer si1,si2,si3,si4
+ double precision conv /.01745329252d0/,pi /3.141592654d0/
+
+ iincr=60
+ delta=iincr*conv
+ delta2=0.5d0*delta
+cd print *,'iincr',iincr,' delta',delta
+cd write(2,*) 'gamma1=',gamma1,' gamma2=',gamma2,
+cd & ' gamma3=',gamma3
+cd write(2,*) ity1,ity2,ity3
+cd write(2,*) 'a1=',a1
+cd write(2,*) 'si1=',si1
+ sum1=0.0d0
+ do ilam1=-180,179,iincr
+ do ilam2=-180,179,iincr
+ do ilam3=-180,179,iincr
+ do ilam4=-180,179,iincr
+ lambda1=ilam1*conv+delta2
+ lambda2=ilam2*conv+delta2
+ lambda3=ilam3*conv+delta2
+ lambda4=ilam4*conv+delta2
+ ele1=ele(lambda1,si1*lambda4,a1)
+ eloc1=elocal(ity1,lambda1,gamma1-pi-lambda2,.false.)
+ eloc2=elocal(ity2,lambda2,gamma2-pi-lambda3,.false.)
+ if (si1.gt.0) then
+ eloc3=elocal(ity3,lambda3,gamma3-pi-lambda4,.false.)
+ else
+ eloc3=elocal(ity3,lambda3,lambda4,.false.)
+ endif
+ sum1=sum1+ele1*eloc1*eloc2*eloc3
+ enddo
+ enddo
+ enddo
+ enddo
+ pom=-1.0d0/(2*pi)**4*delta**4
+ ene1=sum1*pom
+ return
+ end
+c-------------------------------------------------------------------------
+ double precision function elocal(i,x,y,transp)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.TORSION'
+ integer i
+ double precision x,y,u(2),v(2),cu(2),dv(2),ev(2)
+ double precision scalar2
+ logical transp
+ u(1)=dcos(x)
+ u(2)=dsin(x)
+ v(1)=dcos(y)
+ v(2)=dsin(y)
+ if (transp) then
+ call matvec2(cc(1,1,i),v,cu)
+ call matvec2(dd(1,1,i),u,dv)
+ call matvec2(ee(1,1,i),u,ev)
+ elocal=scalar2(b1(1,i),v)+scalar2(b2(1,i),u)+scalar2(cu,v)+
+ & scalar2(dv,u)+scalar2(ev,v)
+ else
+ call matvec2(cc(1,1,i),u,cu)
+ call matvec2(dd(1,1,i),v,dv)
+ call matvec2(ee(1,1,i),v,ev)
+ elocal=scalar2(b1(1,i),u)+scalar2(b2(1,i),v)+scalar2(cu,u)+
+ & scalar2(dv,v)+scalar2(ev,u)
+ endif
+ return
+ end
+c-------------------------------------------------------------------------
+ double precision function ele(x,y,a)
+ implicit none
+ double precision x,y,a(2,2),si1,si2,u(2),v(2),av(2)
+ double precision scalar2
+ u(1)=-cos(x)
+ u(2)= sin(x)
+ v(1)=-cos(y)
+ v(2)= sin(y)
+ call matvec2(a,v,av)
+ ele=scalar2(u,av)
+ return
+ end
--- /dev/null
+c-------------------------------------------------------------
+
+ subroutine local_move_init(debug)
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS' ! Needed by COMMON.LOCAL
+ include 'COMMON.GEO' ! For pi, deg2rad
+ include 'COMMON.LOCAL' ! For vbl
+ include 'COMMON.LOCMOVE'
+
+c INPUT arguments
+ logical debug
+
+
+c Determine wheter to do some debugging output
+ locmove_output=debug
+
+c Set the init_called flag to 1
+ init_called=1
+
+c The following are never changed
+ min_theta=60.D0*deg2rad ! (0,PI)
+ max_theta=175.D0*deg2rad ! (0,PI)
+ dmin2=vbl*vbl*2.*(1.-cos(min_theta))
+ dmax2=vbl*vbl*2.*(1.-cos(max_theta))
+ flag=1.0D300
+ small=1.0D-5
+ small2=0.5*small*small
+
+c Not really necessary...
+ a_n=0
+ b_n=0
+ res_n=0
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine local_move(n_start, n_end, PHImin, PHImax)
+c Perform a local move between residues m and n (inclusive)
+c PHImin and PHImax [0,PI] determine the size of the move
+c Works on whatever structure is in the variables theta and phi,
+c sidechain variables are left untouched
+c The final structure is NOT minimized, but both the cartesian
+c variables c and the angles are up-to-date at the end (no further
+c chainbuild is required)
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.MINIM'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.LOCMOVE'
+
+c External functions
+ integer move_res
+ external move_res
+ double precision ran_number
+ external ran_number
+
+c INPUT arguments
+ integer n_start, n_end ! First and last residues to move
+ double precision PHImin, PHImax ! min/max angles [0,PI]
+
+c Local variables
+ integer i,j
+ double precision min,max
+ integer iretcode
+
+
+c Check if local_move_init was called. This assumes that it
+c would not be 1 if not explicitely initialized
+ if (init_called.ne.1) then
+ write(6,*)' *** local_move_init not called!!!'
+ stop
+ endif
+
+c Quick check for crazy range
+ if (n_start.gt.n_end .or. n_start.lt.1 .or. n_end.gt.nres) then
+ write(6,'(a,i3,a,i3)')
+ + ' *** Cannot make local move between n_start = ',
+ + n_start,' and n_end = ',n_end
+ return
+ endif
+
+c Take care of end residues first...
+ if (n_start.eq.1) then
+c Move residue 1 (completely random)
+ theta(3)=ran_number(min_theta,max_theta)
+ phi(4)=ran_number(-PI,PI)
+ i=2
+ else
+ i=n_start
+ endif
+ if (n_end.eq.nres) then
+c Move residue nres (completely random)
+ theta(nres)=ran_number(min_theta,max_theta)
+ phi(nres)=ran_number(-PI,PI)
+ j=nres-1
+ else
+ j=n_end
+ endif
+
+c ...then go through all other residues one by one
+c Start from the two extremes and converge
+ call chainbuild
+ do while (i.le.j)
+ min=PHImin
+ max=PHImax
+c$$$c Move the first two residues by less than the others
+c$$$ if (i-n_start.lt.3) then
+c$$$ if (i-n_start.eq.0) then
+c$$$ min=0.4*PHImin
+c$$$ max=0.4*PHImax
+c$$$ else if (i-n_start.eq.1) then
+c$$$ min=0.8*PHImin
+c$$$ max=0.8*PHImax
+c$$$ else if (i-n_start.eq.2) then
+c$$$ min=PHImin
+c$$$ max=PHImax
+c$$$ endif
+c$$$ endif
+
+c The actual move, on residue i
+ iretcode=move_res(min,max,i,c) ! Discard iretcode
+ i=i+1
+
+ if (i.le.j) then
+ min=PHImin
+ max=PHImax
+c$$$c Move the last two residues by less than the others
+c$$$ if (n_end-j.lt.3) then
+c$$$ if (n_end-j.eq.0) then
+c$$$ min=0.4*PHImin
+c$$$ max=0.4*PHImax
+c$$$ else if (n_end-j.eq.1) then
+c$$$ min=0.8*PHImin
+c$$$ max=0.8*PHImax
+c$$$ else if (n_end-j.eq.2) then
+c$$$ min=PHImin
+c$$$ max=PHImax
+c$$$ endif
+c$$$ endif
+
+c The actual move, on residue j
+ iretcode=move_res(min,max,j,c) ! Discard iretcode
+ j=j-1
+ endif
+ enddo
+
+ call int_from_cart(.false.,.false.)
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine output_tabs
+c Prints out the contents of a_..., b_..., res_...
+ implicit none
+
+c Includes
+ include 'COMMON.GEO'
+ include 'COMMON.LOCMOVE'
+
+c Local variables
+ integer i,j
+
+
+ write(6,*)'a_...'
+ write(6,'(8f7.1)')(a_ang(i)*rad2deg,i=0,a_n-1)
+ write(6,'(8(2x,3l1,2x))')((a_tab(i,j),i=0,2),j=0,a_n-1)
+
+ write(6,*)'b_...'
+ write(6,'(4f7.1)')(b_ang(i)*rad2deg,i=0,b_n-1)
+ write(6,'(4(2x,3l1,2x))')((b_tab(i,j),i=0,2),j=0,b_n-1)
+
+ write(6,*)'res_...'
+ write(6,'(12f7.1)')(res_ang(i)*rad2deg,i=0,res_n-1)
+ write(6,'(12(2x,3l1,2x))')((res_tab(0,i,j),i=0,2),j=0,res_n-1)
+ write(6,'(12(2x,3l1,2x))')((res_tab(1,i,j),i=0,2),j=0,res_n-1)
+ write(6,'(12(2x,3l1,2x))')((res_tab(2,i,j),i=0,2),j=0,res_n-1)
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine angles2tab(PHImin,PHImax,n,ang,tab)
+c Only uses angles if [0,PI] (but PHImin cannot be 0.,
+c and PHImax cannot be PI)
+ implicit none
+
+c Includes
+ include 'COMMON.GEO'
+
+c INPUT arguments
+ double precision PHImin,PHImax
+
+c OUTPUT arguments
+ integer n
+ double precision ang(0:3)
+ logical tab(0:2,0:3)
+
+
+ if (PHImin .eq. PHImax) then
+c Special case with two 010's
+ n = 2;
+ ang(0) = -PHImin;
+ ang(1) = PHImin;
+ tab(0,0) = .false.
+ tab(2,0) = .false.
+ tab(0,1) = .false.
+ tab(2,1) = .false.
+ tab(1,0) = .true.
+ tab(1,1) = .true.
+ else if (PHImin .eq. PI) then
+c Special case with one 010
+ n = 1
+ ang(0) = PI
+ tab(0,0) = .false.
+ tab(2,0) = .false.
+ tab(1,0) = .true.
+ else if (PHImax .eq. 0.) then
+c Special case with one 010
+ n = 1
+ ang(0) = 0.
+ tab(0,0) = .false.
+ tab(2,0) = .false.
+ tab(1,0) = .true.
+ else
+c Standard cases
+ n = 0
+ if (PHImin .gt. 0.) then
+c Start of range (011)
+ ang(n) = PHImin
+ tab(0,n) = .false.
+ tab(1,n) = .true.
+ tab(2,n) = .true.
+c End of range (110)
+ ang(n+1) = -PHImin
+ tab(0,n+1) = .true.
+ tab(1,n+1) = .true.
+ tab(2,n+1) = .false.
+ n = n+2
+ endif
+ if (PHImax .lt. PI) then
+c Start of range (011)
+ ang(n) = -PHImax
+ tab(0,n) = .false.
+ tab(1,n) = .true.
+ tab(2,n) = .true.
+c End of range (110)
+ ang(n+1) = PHImax
+ tab(0,n+1) = .true.
+ tab(1,n+1) = .true.
+ tab(2,n+1) = .false.
+ n = n+2
+ endif
+ endif
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine minmax_angles(x,y,z,r,n,ang,tab)
+c When solutions do not exist, assume all angles
+c are acceptable - i.e., initial geometry must be correct
+ implicit none
+
+c Includes
+ include 'COMMON.GEO'
+ include 'COMMON.LOCMOVE'
+
+c Input arguments
+ double precision x,y,z,r
+
+c Output arguments
+ integer n
+ double precision ang(0:3)
+ logical tab(0:2,0:3)
+
+c Local variables
+ double precision num, denom, phi
+ double precision Kmin, Kmax
+ integer i
+
+
+ num = x*x + y*y + z*z
+ denom = x*x + y*y
+ n = 0
+ if (denom .gt. 0.) then
+ phi = atan2(y,x)
+ denom = 2.*r*sqrt(denom)
+ num = num+r*r
+ Kmin = (num - dmin2)/denom
+ Kmax = (num - dmax2)/denom
+
+c Allowed values of K (else all angles are acceptable)
+c -1 <= Kmin < 1
+c -1 < Kmax <= 1
+ if (Kmin .gt. 1. .or. abs(Kmin-1.) .lt. small2) then
+ Kmin = -flag
+ else if (Kmin .lt. -1. .or. abs(Kmin+1.) .lt. small2) then
+ Kmin = PI
+ else
+ Kmin = acos(Kmin)
+ endif
+
+ if (Kmax .lt. -1. .or. abs(Kmax+1.) .lt. small2) then
+ Kmax = flag
+ else if (Kmax .gt. 1. .or. abs(Kmax-1.) .lt. small2) then
+ Kmax = 0.
+ else
+ Kmax = acos(Kmax)
+ endif
+
+ if (Kmax .lt. Kmin) Kmax = Kmin
+
+ call angles2tab(Kmin, Kmax, n, ang, tab)
+
+c Add phi and check that angles are within range (-PI,PI]
+ do i=0,n-1
+ ang(i) = ang(i)+phi
+ if (ang(i) .le. -PI) then
+ ang(i) = ang(i)+2.*PI
+ else if (ang(i) .gt. PI) then
+ ang(i) = ang(i)-2.*PI
+ endif
+ enddo
+ endif
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine construct_tab
+c Take a_... and b_... values and produces the results res_...
+c x_ang are assumed to be all different (diff > small)
+c x_tab(1,i) must be 1 for all i (i.e., all x_ang are acceptable)
+ implicit none
+
+c Includes
+ include 'COMMON.LOCMOVE'
+
+c Local variables
+ integer n_max,i,j,index
+ logical done
+ double precision phi
+
+
+ n_max = a_n + b_n
+ if (n_max .eq. 0) then
+ res_n = 0
+ return
+ endif
+
+ do i=0,n_max-1
+ do j=0,1
+ res_tab(j,0,i) = .true.
+ res_tab(j,2,i) = .true.
+ res_tab(j,1,i) = .false.
+ enddo
+ enddo
+
+ index = 0
+ phi = -flag
+ done = .false.
+ do while (.not.done)
+ res_ang(index) = flag
+
+c Check a first...
+ do i=0,a_n-1
+ if ((a_ang(i)-phi).gt.small .and.
+ + a_ang(i) .lt. res_ang(index)) then
+c Found a lower angle
+ res_ang(index) = a_ang(i)
+c Copy the values from a_tab into res_tab(0,,)
+ res_tab(0,0,index) = a_tab(0,i)
+ res_tab(0,1,index) = a_tab(1,i)
+ res_tab(0,2,index) = a_tab(2,i)
+c Set default values for res_tab(1,,)
+ res_tab(1,0,index) = .true.
+ res_tab(1,1,index) = .false.
+ res_tab(1,2,index) = .true.
+ else if (abs(a_ang(i)-res_ang(index)).lt.small) then
+c Found an equal angle (can only be equal to a b_ang)
+ res_tab(0,0,index) = a_tab(0,i)
+ res_tab(0,1,index) = a_tab(1,i)
+ res_tab(0,2,index) = a_tab(2,i)
+ endif
+ enddo
+c ...then check b
+ do i=0,b_n-1
+ if ((b_ang(i)-phi).gt.small .and.
+ + b_ang(i) .lt. res_ang(index)) then
+c Found a lower angle
+ res_ang(index) = b_ang(i)
+c Copy the values from b_tab into res_tab(1,,)
+ res_tab(1,0,index) = b_tab(0,i)
+ res_tab(1,1,index) = b_tab(1,i)
+ res_tab(1,2,index) = b_tab(2,i)
+c Set default values for res_tab(0,,)
+ res_tab(0,0,index) = .true.
+ res_tab(0,1,index) = .false.
+ res_tab(0,2,index) = .true.
+ else if (abs(b_ang(i)-res_ang(index)).lt.small) then
+c Found an equal angle (can only be equal to an a_ang)
+ res_tab(1,0,index) = b_tab(0,i)
+ res_tab(1,1,index) = b_tab(1,i)
+ res_tab(1,2,index) = b_tab(2,i)
+ endif
+ enddo
+
+ if (res_ang(index) .eq. flag) then
+ res_n = index
+ done = .true.
+ else if (index .eq. n_max-1) then
+ res_n = n_max
+ done = .true.
+ else
+ phi = res_ang(index) ! Store previous angle
+ index = index+1
+ endif
+ enddo
+
+c Fill the gaps
+c First a...
+ index = 0
+ if (a_n .gt. 0) then
+ do while (.not.res_tab(0,1,index))
+ index=index+1
+ enddo
+ done = res_tab(0,2,index)
+ do i=index+1,res_n-1
+ if (res_tab(0,1,i)) then
+ done = res_tab(0,2,i)
+ else
+ res_tab(0,0,i) = done
+ res_tab(0,1,i) = done
+ res_tab(0,2,i) = done
+ endif
+ enddo
+ done = res_tab(0,0,index)
+ do i=index-1,0,-1
+ if (res_tab(0,1,i)) then
+ done = res_tab(0,0,i)
+ else
+ res_tab(0,0,i) = done
+ res_tab(0,1,i) = done
+ res_tab(0,2,i) = done
+ endif
+ enddo
+ else
+ do i=0,res_n-1
+ res_tab(0,0,i) = .true.
+ res_tab(0,1,i) = .true.
+ res_tab(0,2,i) = .true.
+ enddo
+ endif
+c ...then b
+ index = 0
+ if (b_n .gt. 0) then
+ do while (.not.res_tab(1,1,index))
+ index=index+1
+ enddo
+ done = res_tab(1,2,index)
+ do i=index+1,res_n-1
+ if (res_tab(1,1,i)) then
+ done = res_tab(1,2,i)
+ else
+ res_tab(1,0,i) = done
+ res_tab(1,1,i) = done
+ res_tab(1,2,i) = done
+ endif
+ enddo
+ done = res_tab(1,0,index)
+ do i=index-1,0,-1
+ if (res_tab(1,1,i)) then
+ done = res_tab(1,0,i)
+ else
+ res_tab(1,0,i) = done
+ res_tab(1,1,i) = done
+ res_tab(1,2,i) = done
+ endif
+ enddo
+ else
+ do i=0,res_n-1
+ res_tab(1,0,i) = .true.
+ res_tab(1,1,i) = .true.
+ res_tab(1,2,i) = .true.
+ enddo
+ endif
+
+c Finally fill the last row with AND operation
+ do i=0,res_n-1
+ do j=0,2
+ res_tab(2,j,i) = (res_tab(0,j,i) .and. res_tab(1,j,i))
+ enddo
+ enddo
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine construct_ranges(phi_n,phi_start,phi_end)
+c Given the data in res_..., construct a table of
+c min/max allowed angles
+ implicit none
+
+c Includes
+ include 'COMMON.GEO'
+ include 'COMMON.LOCMOVE'
+
+c Output arguments
+ integer phi_n
+ double precision phi_start(0:11),phi_end(0:11)
+
+c Local variables
+ logical done
+ integer index
+
+
+ if (res_n .eq. 0) then
+c Any move is allowed
+ phi_n = 1
+ phi_start(0) = -PI
+ phi_end(0) = PI
+ else
+ phi_n = 0
+ index = 0
+ done = .false.
+ do while (.not.done)
+c Find start of range (01x)
+ done = .false.
+ do while (.not.done)
+ if (res_tab(2,0,index).or.(.not.res_tab(2,1,index))) then
+ index=index+1
+ else
+ done = .true.
+ phi_start(phi_n) = res_ang(index)
+ endif
+ if (index .eq. res_n) done = .true.
+ enddo
+c If a start was found (index < res_n), find the end of range (x10)
+c It may not be found without wrapping around
+ if (index .lt. res_n) then
+ done = .false.
+ do while (.not.done)
+ if ((.not.res_tab(2,1,index)).or.res_tab(2,2,index)) then
+ index=index+1
+ else
+ done = .true.
+ endif
+ if (index .eq. res_n) done = .true.
+ enddo
+ if (index .lt. res_n) then
+c Found the end of the range
+ phi_end(phi_n) = res_ang(index)
+ phi_n=phi_n+1
+ index=index+1
+ if (index .eq. res_n) then
+ done = .true.
+ else
+ done = .false.
+ endif
+ else
+c Need to wrap around
+ done = .true.
+ phi_end(phi_n) = flag
+ endif
+ endif
+ enddo
+c Take care of the last one if need to wrap around
+ if (phi_end(phi_n) .eq. flag) then
+ index = 0
+ do while ((.not.res_tab(2,1,index)).or.res_tab(2,2,index))
+ index=index+1
+ enddo
+ phi_end(phi_n) = res_ang(index) + 2.*PI
+ phi_n=phi_n+1
+ endif
+ endif
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine fix_no_moves(phi)
+ implicit none
+
+c Includes
+ include 'COMMON.GEO'
+ include 'COMMON.LOCMOVE'
+
+c Output arguments
+ double precision phi
+
+c Local variables
+ integer index
+ double precision diff,temp
+
+
+c Look for first 01x in gammas (there MUST be at least one)
+ diff = flag
+ index = 0
+ do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index)))
+ index=index+1
+ enddo
+ if (res_ang(index) .le. 0.D0) then ! Make sure it's from PHImax
+c Try to increase PHImax
+ if (index .gt. 0) then
+ phi = res_ang(index-1)
+ diff = abs(res_ang(index) - res_ang(index-1))
+ endif
+c Look for last (corresponding) x10
+ index = res_n - 1
+ do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index))
+ index=index-1
+ enddo
+ if (index .lt. res_n-1) then
+ temp = abs(res_ang(index) - res_ang(index+1))
+ if (temp .lt. diff) then
+ phi = res_ang(index+1)
+ diff = temp
+ endif
+ endif
+ endif
+
+c If increasing PHImax didn't work, decreasing PHImin
+c will (with one exception)
+c Look for first x10 (there MUST be at least one)
+ index = 0
+ do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index))
+ index=index+1
+ enddo
+ if (res_ang(index) .lt. 0.D0) then ! Make sure it's from PHImin
+c Try to decrease PHImin
+ if (index .lt. res_n-1) then
+ temp = abs(res_ang(index) - res_ang(index+1))
+ if (res_ang(index+1) .le. 0.D0 .and. temp .lt. diff) then
+ phi = res_ang(index+1)
+ diff = temp
+ endif
+ endif
+c Look for last (corresponding) 01x
+ index = res_n - 1
+ do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index)))
+ index=index-1
+ enddo
+ if (index .gt. 0) then
+ temp = abs(res_ang(index) - res_ang(index-1))
+ if (res_ang(index-1) .ge. 0.D0 .and. temp .lt. diff) then
+ phi = res_ang(index-1)
+ diff = temp
+ endif
+ endif
+ endif
+
+c If it still didn't work, it must be PHImax == 0. or PHImin == PI
+ if (diff .eq. flag) then
+ index = 0
+ if (res_tab(index,1,0) .or. (.not.res_tab(index,1,1)) .or.
+ + res_tab(index,1,2)) index = res_n - 1
+c This MUST work at this point
+ if (index .eq. 0) then
+ phi = res_ang(1)
+ else
+ phi = res_ang(index - 1)
+ endif
+ endif
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ integer function move_res(PHImin,PHImax,i_move)
+c Moves residue i_move (in array c), leaving everything else fixed
+c Starting geometry is not checked, it should be correct!
+c R(,i_move) is the only residue that will move, but must have
+c 1 < i_move < nres (i.e., cannot move ends)
+c Whether any output is done is controlled by locmove_output
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCMOVE'
+
+c External functions
+ double precision ran_number
+ external ran_number
+
+c Input arguments
+ double precision PHImin,PHImax
+ integer i_move
+
+c RETURN VALUES:
+c 0: move successfull
+c 1: Dmin or Dmax had to be modified
+c 2: move failed - check your input geometry
+
+
+c Local variables
+ double precision X(0:2),Y(0:2),Z(0:2),Orig(0:2)
+ double precision P(0:2)
+ logical no_moves,done
+ integer index,i,j
+ double precision phi,temp,radius
+ double precision phi_start(0:11), phi_end(0:11)
+ integer phi_n
+
+c Set up the coordinate system
+ do i=0,2
+ Orig(i)=0.5*(c(i+1,i_move-1)+c(i+1,i_move+1)) ! Position of origin
+ enddo
+
+ do i=0,2
+ Z(i)=c(i+1,i_move+1)-c(i+1,i_move-1)
+ enddo
+ temp=sqrt(Z(0)*Z(0)+Z(1)*Z(1)+Z(2)*Z(2))
+ do i=0,2
+ Z(i)=Z(i)/temp
+ enddo
+
+ do i=0,2
+ X(i)=c(i+1,i_move)-Orig(i)
+ enddo
+c radius is the radius of the circle on which c(,i_move) can move
+ radius=sqrt(X(0)*X(0)+X(1)*X(1)+X(2)*X(2))
+ do i=0,2
+ X(i)=X(i)/radius
+ enddo
+
+ Y(0)=Z(1)*X(2)-X(1)*Z(2)
+ Y(1)=X(0)*Z(2)-Z(0)*X(2)
+ Y(2)=Z(0)*X(1)-X(0)*Z(1)
+
+c Calculate min, max angles coming from dmin, dmax to c(,i_move-2)
+ if (i_move.gt.2) then
+ do i=0,2
+ P(i)=c(i+1,i_move-2)-Orig(i)
+ enddo
+ call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2),
+ + P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2),
+ + P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2),
+ + radius,a_n,a_ang,a_tab)
+ else
+ a_n=0
+ endif
+
+c Calculate min, max angles coming from dmin, dmax to c(,i_move+2)
+ if (i_move.lt.nres-2) then
+ do i=0,2
+ P(i)=c(i+1,i_move+2)-Orig(i)
+ enddo
+ call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2),
+ + P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2),
+ + P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2),
+ + radius,b_n,b_ang,b_tab)
+ else
+ b_n=0
+ endif
+
+c Construct the resulting table for alpha and beta
+ call construct_tab()
+
+ if (locmove_output) then
+ print *,'ALPHAS & BETAS TABLE'
+ call output_tabs()
+ endif
+
+c Check that there is at least one possible move
+ no_moves = .true.
+ if (res_n .eq. 0) then
+ no_moves = .false.
+ else
+ index = 0
+ do while ((index .lt. res_n) .and. no_moves)
+ if (res_tab(2,1,index)) no_moves = .false.
+ index=index+1
+ enddo
+ endif
+ if (no_moves) then
+ if (locmove_output) print *,' *** Cannot move anywhere'
+ move_res=2
+ return
+ endif
+
+c Transfer res_... into a_...
+ a_n = 0
+ do i=0,res_n-1
+ if ( (res_tab(2,0,i).neqv.res_tab(2,1,i)) .or.
+ + (res_tab(2,0,i).neqv.res_tab(2,2,i)) ) then
+ a_ang(a_n) = res_ang(i)
+ do j=0,2
+ a_tab(j,a_n) = res_tab(2,j,i)
+ enddo
+ a_n=a_n+1
+ endif
+ enddo
+
+c Check that the PHI's are within [0,PI]
+ if (PHImin .lt. 0. .or. abs(PHImin) .lt. small) PHImin = -flag
+ if (PHImin .gt. PI .or. abs(PHImin-PI) .lt. small) PHImin = PI
+ if (PHImax .gt. PI .or. abs(PHImax-PI) .lt. small) PHImax = flag
+ if (PHImax .lt. 0. .or. abs(PHImax) .lt. small) PHImax = 0.
+ if (PHImax .lt. PHImin) PHImax = PHImin
+c Calculate min and max angles coming from PHImin and PHImax,
+c and put them in b_...
+ call angles2tab(PHImin, PHImax, b_n, b_ang, b_tab)
+c Construct the final table
+ call construct_tab()
+
+ if (locmove_output) then
+ print *,'FINAL TABLE'
+ call output_tabs()
+ endif
+
+c Check that there is at least one possible move
+ no_moves = .true.
+ if (res_n .eq. 0) then
+ no_moves = .false.
+ else
+ index = 0
+ do while ((index .lt. res_n) .and. no_moves)
+ if (res_tab(2,1,index)) no_moves = .false.
+ index=index+1
+ enddo
+ endif
+
+ if (no_moves) then
+c Take care of the case where no solution exists...
+ call fix_no_moves(phi)
+ if (locmove_output) then
+ print *,' *** Had to modify PHImin or PHImax'
+ print *,'phi: ',phi*rad2deg
+ endif
+ move_res=1
+ else
+c ...or calculate the solution
+c Construct phi_start/phi_end arrays
+ call construct_ranges(phi_n, phi_start, phi_end)
+c Choose random angle phi in allowed range(s)
+ temp = 0.
+ do i=0,phi_n-1
+ temp = temp + phi_end(i) - phi_start(i)
+ enddo
+ phi = ran_number(phi_start(0),phi_start(0)+temp)
+ index = 0
+ done = .false.
+ do while (.not.done)
+ if (phi .lt. phi_end(index)) then
+ done = .true.
+ else
+ index=index+1
+ endif
+ if (index .eq. phi_n) then
+ done = .true.
+ else if (.not.done) then
+ phi = phi + phi_start(index) - phi_end(index-1)
+ endif
+ enddo
+ if (index.eq.phi_n) phi=phi_end(phi_n-1) ! Fix numerical errors
+ if (phi .gt. PI) phi = phi-2.*PI
+
+ if (locmove_output) then
+ print *,'ALLOWED RANGE(S)'
+ do i=0,phi_n-1
+ print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg
+ enddo
+ print *,'phi: ',phi*rad2deg
+ endif
+ move_res=0
+ endif
+
+c Re-use radius as temp variable
+ temp=radius*cos(phi)
+ radius=radius*sin(phi)
+ do i=0,2
+ c(i+1,i_move)=Orig(i)+temp*X(i)+radius*Y(i)
+ enddo
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine loc_test
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.LOCMOVE'
+
+c External functions
+ integer move_res
+ external move_res
+
+c Local variables
+ integer i,j
+ integer phi_n
+ double precision phi_start(0:11),phi_end(0:11)
+ double precision phi
+ double precision R(0:2,0:5)
+
+ locmove_output=.true.
+
+c call angles2tab(30.*deg2rad,70.*deg2rad,a_n,a_ang,a_tab)
+c call angles2tab(80.*deg2rad,130.*deg2rad,b_n,b_ang,b_tab)
+c call minmax_angles(0.D0,3.8D0,0.D0,3.8D0,b_n,b_ang,b_tab)
+c call construct_tab
+c call output_tabs
+
+c call construct_ranges(phi_n,phi_start,phi_end)
+c do i=0,phi_n-1
+c print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg
+c enddo
+
+c call fix_no_moves(phi)
+c print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg
+
+ R(0,0)=0.D0
+ R(1,0)=0.D0
+ R(2,0)=0.D0
+ R(0,1)=0.D0
+ R(1,1)=-cos(28.D0*deg2rad)
+ R(2,1)=-0.5D0-sin(28.D0*deg2rad)
+ R(0,2)=0.D0
+ R(1,2)=0.D0
+ R(2,2)=-0.5D0
+ R(0,3)=cos(30.D0*deg2rad)
+ R(1,3)=0.D0
+ R(2,3)=0.D0
+ R(0,4)=0.D0
+ R(1,4)=0.D0
+ R(2,4)=0.5D0
+ R(0,5)=0.D0
+ R(1,5)=cos(26.D0*deg2rad)
+ R(2,5)=0.5D0+sin(26.D0*deg2rad)
+ do i=1,5
+ do j=0,2
+ R(j,i)=vbl*R(j,i)
+ enddo
+ enddo
+ i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
+ print *,'RETURNED ',i
+ print *,(R(i,3)/vbl,i=0,2)
+
+ return
+ end
+
+c-------------------------------------------------------------
--- /dev/null
+ SUBROUTINE MATMULT(A1,A2,A3)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(3,3),A2(3,3),A3(3,3)
+ DIMENSION AI3(3,3)
+ DO 1 I=1,3
+ DO 2 J=1,3
+ A3IJ=0.0
+ DO 3 K=1,3
+ 3 A3IJ=A3IJ+A1(I,K)*A2(K,J)
+ AI3(I,J)=A3IJ
+ 2 CONTINUE
+ 1 CONTINUE
+ DO 4 I=1,3
+ DO 4 J=1,3
+ 4 A3(I,J)=AI3(I,J)
+ RETURN
+ END
--- /dev/null
+#ifdef MPI
+ subroutine minim_jlee
+c controls minimization and sorting routines
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2))
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MINIM'
+ include 'COMMON.CONTROL'
+ include 'mpif.h'
+ external func,gradient,fdum
+ real ran1,ran2,ran3
+ include 'COMMON.SETUP'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.CHAIN'
+ dimension muster(mpi_status_size)
+ dimension var(maxvar),erg(mxch*(mxch+1)/2+1)
+ dimension var2(maxvar)
+ integer iffr(maxres),ihpbt(maxdim),jhpbt(maxdim)
+ double precision d(maxvar),v(1:lv+1),garbage(maxvar)
+ double precision energia(0:n_ene),time0s,time1s
+ dimension indx(9),info(12)
+ dimension iv(liv)
+ dimension idum(1),rdum(1)
+ dimension icont(2,maxcont)
+ logical check_var,fail
+ integer iloop(2)
+ common /przechowalnia/ v
+ data rad /1.745329252d-2/
+c receive # of start
+! print *,'Processor',me,' calling MINIM_JLEE maxfun',maxfun,
+! & ' maxmin',maxmin,' tolf',tolf,' rtolf',rtolf
+ nhpb0=nhpb
+ 10 continue
+ time0s=MPI_WTIME()
+c print *, 'MINIM_JLEE: ',me,' is waiting'
+ call mpi_recv(info,12,mpi_integer,king,idint,CG_COMM,
+ * muster,ierr)
+ time1s=MPI_WTIME()
+ write (iout,'(a12,f10.4,a4)')'Waiting for ',time1s-time0s,' sec'
+ call flush(iout)
+ if (info(1).eq.0.and.info(2).eq.-2) then
+cd write (iout,*) 'Parallel tmscore for refresh bank'
+cd call flush(iout)
+ call refresh_bank_worker_tmscore(var)
+ goto 10
+ endif
+ n=info(1)
+c print *, 'MINIM_JLEE: ',me,' received: ',n
+
+crc if (ierr.ne.0) go to 100
+c if # = 0, return
+ if (n.eq.0) then
+ write (iout,*) 'Finishing minim_jlee - signal',n,' from master'
+ call flush(iout)
+ return
+ endif
+
+ nfun=0
+ IF (n.lt.0) THEN
+ call mpi_recv(var,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(iffr,nres,mpi_integer,
+ * king,idint,CG_COMM,muster,ierr)
+ call mpi_recv(var2,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,muster,ierr)
+ ELSE
+c receive initial values of variables
+ call mpi_recv(var,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,muster,ierr)
+crc if (ierr.ne.0) go to 100
+ ENDIF
+
+ if(vdisulf.and.info(2).ne.-1) then
+ if(info(4).ne.0)then
+ call mpi_recv(ihpbt,info(4),mpi_integer,
+ * king,idint,CG_COMM,muster,ierr)
+ call mpi_recv(jhpbt,info(4),mpi_integer,
+ * king,idint,CG_COMM,muster,ierr)
+ endif
+ endif
+
+ IF (n.lt.0) THEN
+ n=-n
+ nhpb=nhpb0
+ link_start=1
+ link_end=nhpb
+ call init_int_table
+ call contact_cp(var,var2,iffr,nfun,n)
+ ENDIF
+
+ if(vdisulf.and.info(2).ne.-1) then
+ nss=0
+ if(info(4).ne.0)then
+cd write(iout,*) 'SS=',info(4),'N=',info(1),'IT=',info(2)
+ call var_to_geom(nvar,var)
+ call chainbuild
+ do i=1,info(4)
+ if (dist(ihpbt(i),jhpbt(i)).lt.7.0) then
+ nss=nss+1
+ ihpb(nss)=ihpbt(i)
+ jhpb(nss)=jhpbt(i)
+cd write(iout,*) 'SS mv=',info(3),
+cd & ihpb(nss)-nres,jhpb(nss)-nres,
+cd & dist(ihpb(nss),jhpb(nss))
+ dhpb(nss)=dbr
+ forcon(nss)=fbr
+ else
+cd write(iout,*) 'rm SS mv=',info(3),
+cd & ihpbt(i)-nres,jhpbt(i)-nres,dist(ihpbt(i),jhpbt(i))
+ endif
+ enddo
+ endif
+ nhpb=nss
+ link_start=1
+ link_end=nhpb
+ call init_int_table
+ endif
+
+ if (info(3).eq.14) then
+ write(iout,*) 'calling local_move',info(7),info(8)
+ call local_move_init(.false.)
+ call var_to_geom(nvar,var)
+ call local_move(info(7),info(8),20d0,50d0)
+ call geom_to_var(nvar,var)
+ endif
+
+
+ if (info(3).eq.16) then
+ write(iout,*) 'calling beta_slide',info(7),info(8),
+ & info(10), info(11), info(12)
+ call var_to_geom(nvar,var)
+ call beta_slide(info(7),info(8),info(10),info(11),info(12)
+ & ,nfun,n)
+ call geom_to_var(nvar,var)
+ endif
+
+
+ if (info(3).eq.17) then
+ write(iout,*) 'calling beta_zip',info(7),info(8)
+ call var_to_geom(nvar,var)
+ call beta_zip(info(7),info(8),nfun,n)
+ call geom_to_var(nvar,var)
+ endif
+
+
+crc overlap test
+
+ if (overlapsc) then
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call etotal(energia(0))
+ nfun=nfun+1
+ if (energia(1).eq.1.0d20) then
+ info(3)=-info(3)
+ write (iout,'(a,1pe14.5)')'#OVERLAP evdw=1d20',energia(1)
+ call overlap_sc(fail)
+ if(.not.fail) then
+ call geom_to_var(nvar,var)
+ call etotal(energia(0))
+ nfun=nfun+1
+ write (iout,'(a,1pe14.5)')'#OVERLAP evdw after',energia(1)
+ else
+ v(10)=1.0d20
+ iv(1)=-1
+ goto 201
+ endif
+ endif
+ endif
+
+ if (searchsc) then
+ call var_to_geom(nvar,var)
+ call sc_move(2,nres-1,1,10d0,nft_sc,etot)
+ call geom_to_var(nvar,var)
+cd write(iout,*) 'sc_move',nft_sc,etot
+ endif
+
+ if (check_var(var,info)) then
+ v(10)=1.0d21
+ iv(1)=6
+ goto 201
+ endif
+
+
+crc
+
+! write (iout,*) 'MINIM_JLEE: Processor',me,' nvar',nvar
+! write (iout,'(8f10.4)') (var(i),i=1,nvar)
+! write (*,*) 'MINIM_JLEE: Processor',me,' received nvar',nvar
+! write (*,'(8f10.4)') (var(i),i=1,nvar)
+
+ do i=1,nvar
+ garbage(i)=var(i)
+ enddo
+
+ call deflt(2,iv,liv,lv,v)
+* 12 means fresh start, dont call deflt
+ iv(1)=12
+* max num of fun calls
+ if (maxfun.eq.0) maxfun=500
+ iv(17)=maxfun
+* max num of iterations
+ if (maxmin.eq.0) maxmin=1000
+ iv(18)=maxmin
+* controls output
+ iv(19)=2
+* selects output unit
+cd iv(21)=iout
+ iv(21)=0
+* 1 means to print out result
+ iv(22)=0
+cd iv(22)=1
+* 1 means to print out summary stats
+ iv(23)=0
+* 1 means to print initial x and d
+ iv(24)=0
+
+c if(me.eq.3.and.n.eq.255) then
+c print *,' CHUJ: stoi'
+c iv(21)=6
+c iv(22)=1
+c iv(23)=1
+c iv(24)=1
+c endif
+
+* min val for v(radfac) default is 0.1
+ v(24)=0.1D0
+* max val for v(radfac) default is 4.0
+ v(25)=2.0D0
+c v(25)=4.0D0
+* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)
+* the sumsl default is 0.1
+ v(26)=0.1D0
+* false conv if (act fnctn decrease) .lt. v(34)
+* the sumsl default is 100*machep
+ v(34)=v(34)/100.0D0
+* absolute convergence
+ if (tolf.eq.0.0D0) tolf=1.0D-4
+ v(31)=tolf
+* relative convergence
+ if (rtolf.eq.0.0D0) rtolf=1.0D-4
+ v(32)=rtolf
+* controls initial step size
+ v(35)=1.0D-1
+* large vals of d correspond to small components of step
+ do i=1,nphi
+ d(i)=1.0D-1
+ enddo
+ do i=nphi+1,nvar
+ d(i)=1.0D-1
+ enddo
+c minimize energy
+! write (iout,*) 'Processor',me,' nvar',nvar
+! write (iout,*) 'Variables BEFORE minimization:'
+! write (iout,'(8f10.4)') (rad2deg*var(i),i=1,nvar)
+
+c print *, 'MINIM_JLEE: ',me,' before SUMSL '
+
+ call func(nvar,var,nf,eee,idum,rdum,fdum)
+ nfun=nfun+1
+ if(eee.ge.1.0d20) then
+c print *,'MINIM_JLEE: ',me,' CHUJ NASTAPIL'
+c print *,' energy before SUMSL =',eee
+c print *,' aborting local minimization'
+ iv(1)=-1
+ v(10)=eee
+ go to 201
+ endif
+
+ct time0s=MPI_WTIME()
+ call sumsl(nvar,d,var,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
+ct write(iout,*) 'sumsl time=',MPI_WTIME()-time0s,iv(7),v(10)
+c print *, 'MINIM_JLEE: ',me,' after SUMSL '
+
+c find which conformation was returned from sumsl
+ nfun=nfun+iv(7)
+! print *,'Processor',me,' iv(17)',iv(17),' iv(18)',iv(18),' nf',nf,
+! & ' retcode',iv(1),' energy',v(10),' tolf',v(31),' rtolf',v(32)
+c if (iv(1).ne.4 .or. nf.le.1) then
+c write (*,*) 'Processor',me,' something bad in SUMSL',iv(1),nf
+c write (*,*) 'Initial Variables'
+c write (*,'(8f10.4)') (rad2deg*garbage(i),i=1,nvar)
+c write (*,*) 'Variables'
+c write (*,'(8f10.4)') (rad2deg*var(i),i=1,nvar)
+c write (*,*) 'Vector d'
+c write (*,'(8f10.4)') (d(i),i=1,nvar)
+c write (iout,*) 'Processor',me,' something bad in SUMSL',
+c & iv(1),nf
+c write (iout,*) 'Initial Variables'
+c write (iout,'(8f10.4)') (rad2deg*garbage(i),i=1,nvar)
+c write (iout,*) 'Variables'
+c write (iout,'(8f10.4)') (rad2deg*var(i),i=1,nvar)
+c write (iout,*) 'Vector d'
+c write (iout,'(8f10.4)') (d(i),i=1,nvar)
+c endif
+c if (nf.lt.iv(6)-1) then
+c recalculate intra- and interchain energies
+c call func(nvar,var,nf,v(10),iv,v,fdum)
+c else if (nf.eq.iv(6)-1) then
+c regenerate conformation
+c call var_to_geom(nvar,var)
+c call chainbuild
+c endif
+c change origin and axes to standard ECEPP format
+c call var_to_geom(nvar,var)
+! write (iout,*) 'MINIM_JLEE after minim: Processor',me,' nvar',nvar
+! write (iout,'(8f10.4)') (var(i),i=1,nvar)
+! write (iout,*) 'Energy:',v(10)
+c send back output
+c print *, 'MINIM_JLEE: ',me,' minimized: ',n
+ 201 continue
+ indx(1)=n
+c return code: 6-gradient 9-number of ftn evaluation, etc
+ indx(2)=iv(1)
+c total # of ftn evaluations (for iwf=0, it includes all minimizations).
+ indx(3)=nfun
+ indx(4)=info(2)
+ indx(5)=info(3)
+ indx(6)=nss
+ indx(7)=info(5)
+ indx(8)=info(6)
+ indx(9)=info(9)
+ call mpi_send(indx,9,mpi_integer,king,idint,CG_COMM,
+ * ierr)
+c send back energies
+c al & cc
+c calculate contact order
+#ifdef CO_BIAS
+ call contact(.false.,ncont,icont,co)
+ erg(1)=v(10)-1.0d2*co
+#else
+ erg(1)=v(10)
+#endif
+ j=1
+ call mpi_send(erg,j,mpi_double_precision,king,idreal,
+ * CG_COMM,ierr)
+#ifdef CO_BIAS
+ call mpi_send(co,j,mpi_double_precision,king,idreal,
+ * CG_COMM,ierr)
+#endif
+c send back values of variables
+ call mpi_send(var,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,ierr)
+! print * , 'MINIM_JLEE: Processor',me,' send erg and var '
+
+ if(vdisulf.and.info(2).ne.-1.and.nss.ne.0) then
+cd call intout
+cd call chainbuild
+cd call etotal(energia(0))
+cd etot=energia(0)
+cd call enerprint(energia(0))
+ call mpi_send(ihpb,nss,mpi_integer,
+ * king,idint,CG_COMM,ierr)
+ call mpi_send(jhpb,nss,mpi_integer,
+ * king,idint,CG_COMM,ierr)
+ endif
+
+ go to 10
+ 100 print *, ' error in receiving message from emperor', me
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ 200 print *, ' error in sending message to emperor'
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ 300 print *, ' error in communicating with emperor'
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ 956 format (' initial energy could not be calculated',41x)
+ 957 format (80x)
+ 965 format (' convergence code ',i2,' # of function calls ',
+ * i4,' # of gradient calls ',i4,10x)
+ 975 format (' energy ',1p,e12.4,' scaled gradient ',e11.3,32x)
+ end
+#else
+ subroutine minim_jlee
+c controls minimization and sorting routines
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ write (iout,*) "Unsupported option for serial version"
+ return
+ end
+#endif
+
+ logical function check_var(var,info)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.SETUP'
+ dimension var(maxvar)
+ dimension info(3)
+C AL -------
+ check_var=.false.
+ do i=nphi+ntheta+1,nphi+ntheta+nside
+! Check the side chain "valence" angles alpha
+ if (var(i).lt.1.0d-7) then
+ write (iout,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!'
+ write (iout,*) 'Processor',me,'received bad variables!!!!'
+ write (iout,*) 'Variables'
+ write (iout,'(8f10.4)') (rad2deg*var(j),j=1,nvar)
+ write (iout,*) 'Continuing calculations at this point',
+ & ' could destroy the results obtained so far... ABORTING!!!!!!'
+ write (iout,'(a19,i5,f10.4,a4,2i4,a3,i3)')
+ & 'valence angle alpha',i-nphi-ntheta,var(i),
+ & 'n it',info(1),info(2),'mv ',info(3)
+ write (*,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!'
+ write (*,*) 'Processor',me,'received bad variables!!!!'
+ write (*,*) 'Variables'
+ write (*,'(8f10.4)') (rad2deg*var(j),j=1,nvar)
+ write (*,*) 'Continuing calculations at this point',
+ & ' could destroy the results obtained so far... ABORTING!!!!!!'
+ write (*,'(a19,i5,f10.4,a4,2i4,a3,i3)')
+ & 'valence angle alpha',i-nphi-ntheta,var(i),
+ & 'n it',info(1),info(2),'mv ',info(3)
+ check_var=.true.
+ return
+ endif
+ enddo
+! Check the backbone "valence" angles theta
+ do i=nphi+1,nphi+ntheta
+ if (var(i).lt.1.0d-7) then
+ write (iout,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!'
+ write (iout,*) 'Processor',me,'received bad variables!!!!'
+ write (iout,*) 'Variables'
+ write (iout,'(8f10.4)') (rad2deg*var(j),j=1,nvar)
+ write (iout,*) 'Continuing calculations at this point',
+ & ' could destroy the results obtained so far... ABORTING!!!!!!'
+ write (iout,'(a19,i5,f10.4,a4,2i4,a3,i3)')
+ & 'valence angle theta',i-nphi,var(i),
+ & 'n it',info(1),info(2),'mv ',info(3)
+ write (*,*) 'CHUJ NASTAPIL ABSOLUTNY!!!!!!!!!!!!'
+ write (*,*) 'Processor',me,'received bad variables!!!!'
+ write (*,*) 'Variables'
+ write (*,'(8f10.4)') (rad2deg*var(j),j=1,nvar)
+ write (*,*) 'Continuing calculations at this point',
+ & ' could destroy the results obtained so far... ABORTING!!!!!!'
+ write (*,'(a19,i5,f10.4,a4,2i4,a3,i3)')
+ & 'valence angle theta',i-nphi,var(i),
+ & 'n it',info(1),info(2),'mv ',info(3)
+ check_var=.true.
+ return
+ endif
+ enddo
+ return
+ end
--- /dev/null
+#ifdef MPI
+ subroutine minim_mcmf
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2))
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.MINIM'
+ include 'mpif.h'
+ external func,gradient,fdum
+ real ran1,ran2,ran3
+ include 'COMMON.SETUP'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ dimension muster(mpi_status_size)
+ dimension var(maxvar),erg(mxch*(mxch+1)/2+1)
+ double precision d(maxvar),v(1:lv+1),garbage(maxvar)
+ dimension indx(6)
+ dimension iv(liv)
+ dimension idum(1),rdum(1)
+ double precision przes(3),obrot(3,3)
+ logical non_conv
+ data rad /1.745329252d-2/
+ common /przechowalnia/ v
+
+ ichuj=0
+ 10 continue
+ ichuj = ichuj + 1
+ call mpi_recv(indx,6,mpi_integer,king,idint,CG_COMM,
+ * muster,ierr)
+ if (indx(1).eq.0) return
+c print *, 'worker ',me,' received order ',indx(2)
+ call mpi_recv(var,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,mpi_double_precision,
+ * king,idreal,CG_COMM,muster,ierr)
+c print *, 'worker ',me,' var read '
+
+
+ call deflt(2,iv,liv,lv,v)
+* 12 means fresh start, dont call deflt
+ iv(1)=12
+* max num of fun calls
+ if (maxfun.eq.0) maxfun=500
+ iv(17)=maxfun
+* max num of iterations
+ if (maxmin.eq.0) maxmin=1000
+ iv(18)=maxmin
+* controls output
+ iv(19)=2
+* selects output unit
+c iv(21)=iout
+ iv(21)=0
+* 1 means to print out result
+ iv(22)=0
+* 1 means to print out summary stats
+ iv(23)=0
+* 1 means to print initial x and d
+ iv(24)=0
+* min val for v(radfac) default is 0.1
+ v(24)=0.1D0
+* max val for v(radfac) default is 4.0
+ v(25)=2.0D0
+* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)
+* the sumsl default is 0.1
+ v(26)=0.1D0
+* false conv if (act fnctn decrease) .lt. v(34)
+* the sumsl default is 100*machep
+ v(34)=v(34)/100.0D0
+* absolute convergence
+ if (tolf.eq.0.0D0) tolf=1.0D-4
+ v(31)=tolf
+* relative convergence
+ if (rtolf.eq.0.0D0) rtolf=1.0D-4
+ v(32)=rtolf
+* controls initial step size
+ v(35)=1.0D-1
+* large vals of d correspond to small components of step
+ do i=1,nphi
+ d(i)=1.0D-1
+ enddo
+ do i=nphi+1,nvar
+ d(i)=1.0D-1
+ enddo
+c minimize energy
+
+ call func(nvar,var,nf,eee,idum,rdum,fdum)
+ if(eee.gt.1.0d18) then
+c print *,'MINIM_JLEE: ',me,' CHUJ NASTAPIL'
+c print *,' energy before SUMSL =',eee
+c print *,' aborting local minimization'
+ iv(1)=-1
+ v(10)=eee
+ nf=1
+ go to 201
+ endif
+
+ call sumsl(nvar,d,var,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
+c find which conformation was returned from sumsl
+ nf=iv(7)+1
+ 201 continue
+c total # of ftn evaluations (for iwf=0, it includes all minimizations).
+ indx(4)=nf
+ indx(5)=iv(1)
+ eee=v(10)
+
+ call mpi_send(indx,6,mpi_integer,king,idint,CG_COMM,
+ * ierr)
+c print '(a5,i3,15f10.5)', 'ENEX0',indx(1),v(10)
+c print *,indx(2),indx(5)
+ call mpi_send(var,nvar,mpi_double_precision,
+ * king,idreal,CG_COMM,ierr)
+ call mpi_send(eee,1,mpi_double_precision,king,idreal,
+ * CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,king,idreal,
+ * CG_COMM,ierr)
+ go to 10
+
+ return
+ end
+#else
+ subroutine minim_mcmf
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ write (iout,*) "Unsupported option for serial version"
+ return
+ end
+#endif
+
--- /dev/null
+ subroutine minimize(etot,x,iretcode,nfun)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2))
+*********************************************************************
+* OPTIMIZE sets up SUMSL or DFP and provides a simple interface for *
+* the calling subprogram. *
+* when d(i)=1.0, then v(35) is the length of the initial step, *
+* calculated in the usual pythagorean way. *
+* absolute convergence occurs when the function is within v(31) of *
+* zero. unless you know the minimum value in advance, abs convg *
+* is probably not useful. *
+* relative convergence is when the model predicts that the function *
+* will decrease by less than v(32)*abs(fun). *
+*********************************************************************
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.MINIM'
+ common /srutu/ icall
+ dimension iv(liv)
+ double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
+ double precision energia(0:n_ene)
+ external func,gradient,fdum
+ external func_restr,grad_restr
+ logical not_done,change,reduce
+c common /przechowalnia/ v
+
+ icall = 1
+
+ NOT_DONE=.TRUE.
+
+c DO WHILE (NOT_DONE)
+
+ call deflt(2,iv,liv,lv,v)
+* 12 means fresh start, dont call deflt
+ iv(1)=12
+* max num of fun calls
+ if (maxfun.eq.0) maxfun=500
+ iv(17)=maxfun
+* max num of iterations
+ if (maxmin.eq.0) maxmin=1000
+ iv(18)=maxmin
+* controls output
+ iv(19)=2
+* selects output unit
+ iv(21)=0
+ if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
+* 1 means to print out result
+ iv(22)=print_min_res
+* 1 means to print out summary stats
+ iv(23)=print_min_stat
+* 1 means to print initial x and d
+ iv(24)=print_min_ini
+* min val for v(radfac) default is 0.1
+ v(24)=0.1D0
+* max val for v(radfac) default is 4.0
+ v(25)=2.0D0
+c v(25)=4.0D0
+* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)
+* the sumsl default is 0.1
+ v(26)=0.1D0
+* false conv if (act fnctn decrease) .lt. v(34)
+* the sumsl default is 100*machep
+ v(34)=v(34)/100.0D0
+* absolute convergence
+ if (tolf.eq.0.0D0) tolf=1.0D-4
+ v(31)=tolf
+* relative convergence
+ if (rtolf.eq.0.0D0) rtolf=1.0D-4
+ v(32)=rtolf
+* controls initial step size
+ v(35)=1.0D-1
+* large vals of d correspond to small components of step
+ do i=1,nphi
+ d(i)=1.0D-1
+ enddo
+ do i=nphi+1,nvar
+ d(i)=1.0D-1
+ enddo
+cd print *,'Calling SUMSL'
+c call var_to_geom(nvar,x)
+c call chainbuild
+c call etotal(energia(0))
+c etot = energia(0)
+ IF (mask_r) THEN
+ call x2xx(x,xx,nvar_restr)
+ call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
+ & iv,liv,lv,v,idum,rdum,fdum)
+ call xx2x(x,xx)
+ ELSE
+ call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
+ ENDIF
+ etot=v(10)
+ iretcode=iv(1)
+cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
+cd write (iout,'(/a,i4/)') 'SUMSL return code:',iv(1)
+c call intout
+c change=reduce(x)
+ call var_to_geom(nvar,x)
+c if (change) then
+c write (iout,'(a)') 'Reduction worked, minimizing again...'
+c else
+c not_done=.false.
+c endif
+ call chainbuild
+c call etotal(energia(0))
+c etot=energia(0)
+c call enerprint(energia(0))
+ nfun=iv(6)
+
+c write (*,*) 'Processor',MyID,' leaves MINIMIZE.'
+
+c ENDDO ! NOT_DONE
+
+ return
+ end
+#ifdef MPI
+c----------------------------------------------------------------------------
+ subroutine ergastulum
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.INTERACT'
+ include 'COMMON.MD_'
+ include 'COMMON.TIME1'
+ double precision z(maxres6),d_a_tmp(maxres6)
+ double precision edum(0:n_ene),time_order(0:10)
+ double precision Gcopy(maxres2,maxres2)
+ common /przechowalnia/ Gcopy
+ integer icall /0/
+C Workers wait for variables and NF, and NFL from the boss
+ iorder=0
+ do while (iorder.ge.0)
+c write (*,*) 'Processor',fg_rank,' CG group',kolor,
+c & ' receives order from Master'
+ time00=MPI_Wtime()
+ call MPI_Bcast(iorder,1,MPI_INTEGER,king,FG_COMM,IERR)
+ time_Bcast=time_Bcast+MPI_Wtime()-time00
+ if (icall.gt.4 .and. iorder.ge.0)
+ & time_order(iorder)=time_order(iorder)+MPI_Wtime()-time00
+ icall=icall+1
+c write (*,*)
+c & 'Processor',fg_rank,' completed receive MPI_BCAST order',iorder
+ if (iorder.eq.0) then
+ call zerograd
+ call etotal(edum)
+c write (2,*) "After etotal"
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c call flush(2)
+ else if (iorder.eq.2) then
+ call zerograd
+cmd call etotal_short(edum)
+c write (2,*) "After etotal_short"
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c call flush(2)
+ else if (iorder.eq.3) then
+ call zerograd
+cmd call etotal_long(edum)
+c write (2,*) "After etotal_long"
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c call flush(2)
+ else if (iorder.eq.1) then
+ call sum_gradient
+c write (2,*) "After sum_gradient"
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c call flush(2)
+ else if (iorder.eq.4) then
+cmd call ginv_mult(z,d_a_tmp)
+ else if (iorder.eq.5) then
+c Setup MD things for a slave
+ dimen=(nct-nnt+1)+nside
+ dimen1=(nct-nnt)+(nct-nnt+1)
+ dimen3=dimen*3
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c call flush(2)
+ call int_bounds(dimen,igmult_start,igmult_end)
+ igmult_start=igmult_start-1
+ call MPI_Allgather(3*igmult_start,1,MPI_INTEGER,
+ & ng_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ my_ng_count=igmult_end-igmult_start
+ call MPI_Allgather(3*my_ng_count,1,MPI_INTEGER,ng_counts(0),1,
+ & MPI_INTEGER,FG_COMM,IERROR)
+c write (2,*) "ng_start",(ng_start(i),i=0,nfgtasks-1)
+c write (2,*) "ng_counts",(ng_counts(i),i=0,nfgtasks-1)
+ myginv_ng_count=maxres2*my_ng_count
+c write (2,*) "igmult_start",igmult_start," igmult_end",
+c & igmult_end," my_ng_count",my_ng_count
+c call flush(2)
+ call MPI_Allgather(maxres2*igmult_start,1,MPI_INTEGER,
+ & nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
+ call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,
+ & nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
+c write (2,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
+c write (2,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
+c call flush(2)
+c call MPI_Barrier(FG_COMM,IERROR)
+ time00=MPI_Wtime()
+ call MPI_Scatterv(ginv(1,1),nginv_counts(0),
+ & nginv_start(0),MPI_DOUBLE_PRECISION,gcopy(1,1),
+ & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+#ifdef TIMING
+ time_scatter_ginv=time_scatter_ginv+MPI_Wtime()-time00
+#endif
+ do i=1,dimen
+ do j=1,2*my_ng_count
+ ginv(j,i)=gcopy(i,j)
+ enddo
+ enddo
+c write (2,*) "dimen",dimen," dimen3",dimen3
+c write (2,*) "End MD setup"
+c call flush(2)
+c write (iout,*) "My chunk of ginv_block"
+c call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
+ else if (iorder.eq.6) then
+ call int_from_cart1(.false.)
+ else if (iorder.eq.7) then
+ call chainbuild_cart
+ else if (iorder.eq.8) then
+ call intcartderiv
+ else if (iorder.eq.9) then
+cmd call fricmat_mult(z,d_a_tmp)
+ else if (iorder.eq.10) then
+cmd call setup_fricmat
+ endif
+ enddo
+ write (*,*) 'Processor',fg_rank,' CG group',kolor,
+ & ' absolute rank',myrank,' leves ERGASTULUM.'
+ write(*,*)'Processor',fg_rank,' wait times for respective orders',
+ & (' order[',i,']',time_order(i),i=0,10)
+ return
+ end
+#endif
+************************************************************************
+ subroutine func(n,x,nf,f,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ common /chuju/ jjj
+ double precision energia(0:n_ene)
+ integer jjj
+ double precision ufparm
+ external ufparm
+ integer uiparm(1)
+ real*8 urparm(1)
+ dimension x(maxvar)
+c if (jjj.gt.0) then
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c endif
+ nfl=nf
+ icg=mod(nf,2)+1
+cd print *,'func',nf,nfl,icg
+ call var_to_geom(n,x)
+ call zerograd
+ call chainbuild
+cd write (iout,*) 'ETOTAL called from FUNC'
+ call etotal(energia(0))
+ call sum_gradient
+ f=energia(0)
+c if (jjj.gt.0) then
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c write (iout,*) 'f=',etot
+c jjj=0
+c endif
+ return
+ end
+************************************************************************
+ subroutine func_restr(n,x,nf,f,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ common /chuju/ jjj
+ double precision energia(0:n_ene)
+ integer jjj
+ double precision ufparm
+ external ufparm
+ integer uiparm(1)
+ real*8 urparm(1)
+ dimension x(maxvar)
+c if (jjj.gt.0) then
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c endif
+ nfl=nf
+ icg=mod(nf,2)+1
+ call var_to_geom_restr(n,x)
+ call zerograd
+ call chainbuild
+cd write (iout,*) 'ETOTAL called from FUNC'
+ call etotal(energia(0))
+ call sum_gradient
+ f=energia(0)
+c if (jjj.gt.0) then
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c write (iout,*) 'f=',etot
+c jjj=0
+c endif
+ return
+ end
+c-------------------------------------------------------
+ subroutine x2xx(x,xx,n)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ double precision xx(maxvar),x(maxvar)
+
+ do i=1,nvar
+ varall(i)=x(i)
+ enddo
+
+ ig=0
+ igall=0
+ do i=4,nres
+ igall=igall+1
+ if (mask_phi(i).eq.1) then
+ ig=ig+1
+ xx(ig)=x(igall)
+ endif
+ enddo
+
+ do i=3,nres
+ igall=igall+1
+ if (mask_theta(i).eq.1) then
+ ig=ig+1
+ xx(ig)=x(igall)
+ endif
+ enddo
+
+ do ij=1,2
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ igall=igall+1
+ if (mask_side(i).eq.1) then
+ ig=ig+1
+ xx(ig)=x(igall)
+ endif
+ endif
+ enddo
+ enddo
+
+ n=ig
+
+ return
+ end
+
+ subroutine xx2x(x,xx)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ double precision xx(maxvar),x(maxvar)
+
+ do i=1,nvar
+ x(i)=varall(i)
+ enddo
+
+ ig=0
+ igall=0
+ do i=4,nres
+ igall=igall+1
+ if (mask_phi(i).eq.1) then
+ ig=ig+1
+ x(igall)=xx(ig)
+ endif
+ enddo
+
+ do i=3,nres
+ igall=igall+1
+ if (mask_theta(i).eq.1) then
+ ig=ig+1
+ x(igall)=xx(ig)
+ endif
+ enddo
+
+ do ij=1,2
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ igall=igall+1
+ if (mask_side(i).eq.1) then
+ ig=ig+1
+ x(igall)=xx(ig)
+ endif
+ endif
+ enddo
+ enddo
+
+ return
+ end
+
+c----------------------------------------------------------
+ subroutine minim_dc(etot,iretcode,nfun)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2))
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.MINIM'
+ include 'COMMON.CHAIN'
+ dimension iv(liv)
+ double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
+c common /przechowalnia/ v
+
+ double precision energia(0:n_ene)
+ external func_dc,grad_dc,fdum
+ logical not_done,change,reduce
+ double precision g(maxvar),f1
+
+ call deflt(2,iv,liv,lv,v)
+* 12 means fresh start, dont call deflt
+ iv(1)=12
+* max num of fun calls
+ if (maxfun.eq.0) maxfun=500
+ iv(17)=maxfun
+* max num of iterations
+ if (maxmin.eq.0) maxmin=1000
+ iv(18)=maxmin
+* controls output
+ iv(19)=2
+* selects output unit
+ iv(21)=0
+ if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
+* 1 means to print out result
+ iv(22)=print_min_res
+* 1 means to print out summary stats
+ iv(23)=print_min_stat
+* 1 means to print initial x and d
+ iv(24)=print_min_ini
+* min val for v(radfac) default is 0.1
+ v(24)=0.1D0
+* max val for v(radfac) default is 4.0
+ v(25)=2.0D0
+c v(25)=4.0D0
+* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)
+* the sumsl default is 0.1
+ v(26)=0.1D0
+* false conv if (act fnctn decrease) .lt. v(34)
+* the sumsl default is 100*machep
+ v(34)=v(34)/100.0D0
+* absolute convergence
+ if (tolf.eq.0.0D0) tolf=1.0D-4
+ v(31)=tolf
+* relative convergence
+ if (rtolf.eq.0.0D0) rtolf=1.0D-4
+ v(32)=rtolf
+* controls initial step size
+ v(35)=1.0D-1
+* large vals of d correspond to small components of step
+ do i=1,6*nres
+ d(i)=1.0D-1
+ enddo
+
+ k=0
+ do i=1,nres-1
+ do j=1,3
+ k=k+1
+ x(k)=dc(j,i)
+ enddo
+ enddo
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ do j=1,3
+ k=k+1
+ x(k)=dc(j,i+nres)
+ enddo
+ endif
+ enddo
+
+ call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
+
+ k=0
+ do i=1,nres-1
+ do j=1,3
+ k=k+1
+ dc(j,i)=x(k)
+ enddo
+ enddo
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ do j=1,3
+ k=k+1
+ dc(j,i+nres)=x(k)
+ enddo
+ endif
+ enddo
+ call chainbuild_cart
+
+cd call zerograd
+cd nf=0
+cd call func_dc(k,x,nf,f,idum,rdum,fdum)
+cd call grad_dc(k,x,nf,g,idum,rdum,fdum)
+cd
+cd do i=1,k
+cd x(i)=x(i)+1.0D-5
+cd call func_dc(k,x,nf,f1,idum,rdum,fdum)
+cd x(i)=x(i)-1.0D-5
+cd print '(i5,2f15.5)',i,g(i),(f1-f)/1.0D-5
+cd enddo
+
+ etot=v(10)
+ iretcode=iv(1)
+ nfun=iv(6)
+ return
+ end
+
+ subroutine func_dc(n,x,nf,f,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ double precision energia(0:n_ene)
+ double precision ufparm
+ external ufparm
+ integer uiparm(1)
+ real*8 urparm(1)
+ dimension x(maxvar)
+ nfl=nf
+cbad icg=mod(nf,2)+1
+ icg=1
+
+ k=0
+ do i=1,nres-1
+ do j=1,3
+ k=k+1
+ dc(j,i)=x(k)
+ enddo
+ enddo
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ do j=1,3
+ k=k+1
+ dc(j,i+nres)=x(k)
+ enddo
+ endif
+ enddo
+ call chainbuild_cart
+
+ call zerograd
+ call etotal(energia(0))
+ f=energia(0)
+
+cd print *,'func_dc ',nf,nfl,f
+
+ return
+ end
+
+ subroutine grad_dc(n,x,nf,g,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MD_'
+ include 'COMMON.IOUNITS'
+ external ufparm
+ integer uiparm(1),k
+ double precision urparm(1)
+ dimension x(maxvar),g(maxvar)
+c
+c
+c
+cbad icg=mod(nf,2)+1
+ icg=1
+cd print *,'grad_dc ',nf,nfl,nf-nfl+1,icg
+ if (nf-nfl+1) 20,30,40
+ 20 call func_dc(n,x,nf,f,uiparm,urparm,ufparm)
+cd print *,20
+ if (nf.eq.0) return
+ goto 40
+ 30 continue
+cd print *,30
+ k=0
+ do i=1,nres-1
+ do j=1,3
+ k=k+1
+ dc(j,i)=x(k)
+ enddo
+ enddo
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ do j=1,3
+ k=k+1
+ dc(j,i+nres)=x(k)
+ enddo
+ endif
+ enddo
+ call chainbuild_cart
+
+C
+C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
+C
+ 40 call cartgrad
+cd print *,40
+ k=0
+ do i=1,nres-1
+ do j=1,3
+ k=k+1
+ g(k)=gcart(j,i)
+ enddo
+ enddo
+ do i=2,nres-1
+ if (ialph(i,1).gt.0) then
+ do j=1,3
+ k=k+1
+ g(k)=gxcart(j,i)
+ enddo
+ endif
+ enddo
+
+ return
+ end
--- /dev/null
+C $Date: 1994/10/12 17:24:21 $
+C $Revision: 2.5 $
+C
+C
+C
+ logical function find_arg(ipos,line,errflag)
+ parameter (maxlen=80)
+ character*80 line
+ character*1 empty /' '/,equal /'='/
+ logical errflag
+* This function returns .TRUE., if an argument follows keyword keywd; if so
+* IPOS will point to the first non-blank character of the argument. Returns
+* .FALSE., if no argument follows the keyword; in this case IPOS points
+* to the first non-blank character of the next keyword.
+ do while (line(ipos:ipos) .eq. empty .and. ipos.le.maxlen)
+ ipos=ipos+1
+ enddo
+ errflag=.false.
+ if (line(ipos:ipos).eq.equal) then
+ find_arg=.true.
+ ipos=ipos+1
+ do while (line(ipos:ipos) .eq. empty .and. ipos.le.maxlen)
+ ipos=ipos+1
+ enddo
+ if (ipos.gt.maxlen) errflag=.true.
+ else
+ find_arg=.false.
+ endif
+ return
+ end
+ logical function find_group(iunit,jout,key1)
+ character*(*) key1
+ character*80 karta,ucase
+ integer ilen
+ external ilen
+ logical lcom
+ rewind (iunit)
+ karta=' '
+ ll=ilen(key1)
+ do while (index(ucase(karta),key1(1:ll)).eq.0.or.lcom(1,karta))
+ read (iunit,'(a)',end=10) karta
+ enddo
+ write (jout,'(2a)') '> ',karta(1:78)
+ find_group=.true.
+ return
+ 10 find_group=.false.
+ return
+ end
+ logical function iblnk(charc)
+ character*1 charc
+ integer n
+ n = ichar(charc)
+ iblnk = (n.eq.9) .or. (n.eq.10) .or. (charc.eq. ' ')
+ return
+ end
+ integer function ilen(string)
+ character*(*) string
+ logical iblnk
+
+ ilen = len(string)
+1 if ( ilen .gt. 0 ) then
+ if ( iblnk( string(ilen:ilen) ) ) then
+ ilen = ilen - 1
+ goto 1
+ endif
+ endif
+ return
+ end
+ integer function in_keywd_set(nkey,ikey,narg,keywd,keywdset)
+ character*16 keywd,keywdset(1:nkey,0:nkey)
+ character*16 ucase
+ do i=1,narg
+ if (ucase(keywd).eq.keywdset(i,ikey)) then
+* Match found
+ in_keywd_set=i
+ return
+ endif
+ enddo
+* No match to the allowed set of keywords if this point is reached.
+ in_keywd_set=0
+ return
+ end
+ character*(*) function lcase(string)
+ integer i, k, idiff
+ character*(*) string
+ character*1 c
+ character*40 chtmp
+c
+ i = len(lcase)
+ k = len(string)
+ if (i .lt. k) then
+ k = i
+ if (string(k+1:) .ne. ' ') then
+ chtmp = string
+ endif
+ endif
+ idiff = ichar('a') - ichar('A')
+ lcase = string
+ do 99 i = 1, k
+ c = string(i:i)
+ if (lge(c,'A') .and. lle(c,'Z')) then
+ lcase(i:i) = char(ichar(c) + idiff)
+ endif
+ 99 continue
+ return
+ end
+ logical function lcom(ipos,karta)
+ character*80 karta
+ character koment(2) /'!','#'/
+ lcom=.false.
+ do i=1,2
+ if (karta(ipos:ipos).eq.koment(i)) lcom=.true.
+ enddo
+ return
+ end
+ logical function lower_case(ch)
+ character*(*) ch
+ lower_case=(ch.ge.'a' .and. ch.le.'z')
+ return
+ end
+ subroutine mykey(line,keywd,ipos,blankline,errflag)
+* This subroutine seeks a non-empty substring keywd in the string LINE.
+* The substring begins with the first character different from blank and
+* "=" encountered right to the pointer IPOS (inclusively) and terminates
+* at the character left to the first blank or "=". When the subroutine is
+* exited, the pointer IPOS is moved to the position of the terminator in LINE.
+* The logical variable BLANKLINE is set at .TRUE., if LINE(IPOS:) contains
+* only separators or the maximum length of the data line (80) has been reached.
+* The logical variable ERRFLAG is set at .TRUE. if the string
+* consists only from a "=".
+ parameter (maxlen=80)
+ character*1 empty /' '/,equal /'='/,comma /','/
+ character*(*) keywd
+ character*80 line
+ logical blankline,errflag,lcom
+ errflag=.false.
+ do while (line(ipos:ipos).eq.empty .and. (ipos.le.maxlen))
+ ipos=ipos+1
+ enddo
+ if (ipos.gt.maxlen .or. lcom(ipos,line) ) then
+* At this point the rest of the input line turned out to contain only blanks
+* or to be commented out.
+ blankline=.true.
+ return
+ endif
+ blankline=.false.
+ istart=ipos
+* Checks whether the current char is a separator.
+ do while (line(ipos:ipos).ne.empty .and. line(ipos:ipos).ne.equal
+ & .and. line(ipos:ipos).ne.comma .and. ipos.le.maxlen)
+ ipos=ipos+1
+ enddo
+ iend=ipos-1
+* Error flag set to .true., if the length of the keyword was found less than 1.
+ if (iend.lt.istart) then
+ errflag=.true.
+ return
+ endif
+ keywd=line(istart:iend)
+ return
+ end
+ subroutine numstr(inum,numm)
+ character*10 huj /'0123456789'/
+ character*(*) numm
+ inumm=inum
+ inum1=inumm/10
+ inum2=inumm-10*inum1
+ inumm=inum1
+ numm(3:3)=huj(inum2+1:inum2+1)
+ inum1=inumm/10
+ inum2=inumm-10*inum1
+ inumm=inum1
+ numm(2:2)=huj(inum2+1:inum2+1)
+ inum1=inumm/10
+ inum2=inumm-10*inum1
+ inumm=inum1
+ numm(1:1)=huj(inum2+1:inum2+1)
+ return
+ end
+ character*(*) function ucase(string)
+ integer i, k, idiff
+ character*(*) string
+ character*1 c
+ character*40 chtmp
+c
+ i = len(ucase)
+ k = len(string)
+ if (i .lt. k) then
+ k = i
+ if (string(k+1:) .ne. ' ') then
+ chtmp = string
+ endif
+ endif
+ idiff = ichar('a') - ichar('A')
+ ucase = string
+ do 99 i = 1, k
+ c = string(i:i)
+ if (lge(c,'a') .and. lle(c,'z')) then
+ ucase(i:i) = char(ichar(c) - idiff)
+ endif
+ 99 continue
+ return
+ end
--- /dev/null
+#ifdef MPI
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine make_var(n,idum,iter_csa)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.HAIRPIN'
+ include 'COMMON.VAR'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTROL'
+ logical nicht_getan,nicht_getan1,fail,lfound
+ integer nharp,iharp(4,maxres/3),nconf_harp
+ integer iisucc(mxio)
+ logical ifused(mxio)
+ integer nhx_seed(max_seed),ihx_seed(4,maxres/3,max_seed)
+ integer nhx_use(max_seed),ihx_use(0:4,maxres/3,max_seed)
+ integer nlx_seed(max_seed),ilx_seed(2,maxres/3,max_seed),
+ & nlx_use(max_seed),ilx_use(maxres/3,max_seed)
+ real ran1,ran2
+
+ write (iout,*) 'make_var : nseed=',nseed,'ntry=',n
+ index=0
+
+c-----------------------------------------
+ if (n7.gt.0.or.n8.gt.0.or.n9.gt.0.or.n14.gt.0.or.n15.gt.0
+ & .or.n16.gt.0.or.n17.gt.0.or.n18.gt.0)
+ & call select_frag(n7frag,n8frag,n14frag,
+ & n15frag,nbefrag,iter_csa)
+
+c---------------------------------------------------
+c N18 - random perturbation of one phi(=gamma) angle in a loop
+c
+ IF (n18.gt.0) THEN
+ nlx_tot=0
+ do iters=1,nseed
+ i1=is(iters)
+ nlx_seed(iters)=0
+ do i2=1,n14frag
+ if (lvar_frag(i2,1).eq.i1) then
+ nlx_seed(iters)=nlx_seed(iters)+5
+ ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2)
+ ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3)
+ ilx_use(nlx_seed(iters),iters)=5
+ endif
+ enddo
+ nlx_use(iters)=nlx_seed(iters)
+ nlx_tot=nlx_tot+nlx_seed(iters)
+ enddo
+
+ if (nlx_tot .ge. n18*nseed) then
+ ntot_gen=n18*nseed
+ else
+ ntot_gen=(nlx_tot/nseed)*nseed
+ endif
+
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+ if (nlx_use(iters).gt.0) then
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nlx_seed(iters))
+ if (ilx_use(iih,iters).gt.0) then
+ nicht_getan=.false.
+ ilx_use(iih,iters)=ilx_use(iih,iters)-1
+ nlx_use(iters)=nlx_use(iters)-1
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=18
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ jr=iran_num(ilx_seed(1,iih,iters),ilx_seed(2,iih,iters))
+ d=ran_number(-pi,pi)
+ dihang_in(2,jr-2,1,index)=pinorm(dihang_in(2,jr-2,1,index)+d)
+
+
+ if (ngen.eq.ntot_gen) goto 145
+ endif
+ enddo
+ enddo
+ 145 continue
+
+ ENDIF
+
+
+c-----------------------------------------
+c N17 : zip a beta in a seed by forcing one additional p-p contact
+c
+ IF (n17.gt.0) THEN
+ nhx_tot=0
+ do iters=1,nseed
+ i1=is(iters)
+ nhx_seed(iters)=0
+ nhx_use(iters)=0
+ do i2=1,nbefrag
+ if (avar_frag(i2,1).eq.i1) then
+ nhx_seed(iters)=nhx_seed(iters)+1
+ ihx_use(2,nhx_seed(iters),iters)=1
+ if (avar_frag(i2,5)-avar_frag(i2,3).le.3.and.
+ & avar_frag(i2,2).gt.1.and.avar_frag(i2,4).lt.nres) then
+ ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
+ ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1
+ ihx_use(0,nhx_seed(iters),iters)=1
+ ihx_use(1,nhx_seed(iters),iters)=0
+ nhx_use(iters)=nhx_use(iters)+1
+ else
+ if (avar_frag(i2,4).gt.avar_frag(i2,5)) then
+ if (avar_frag(i2,2).gt.1.and.
+ & avar_frag(i2,4).lt.nres) then
+ ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
+ ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1
+ ihx_use(0,nhx_seed(iters),iters)=1
+ ihx_use(1,nhx_seed(iters),iters)=0
+ nhx_use(iters)=nhx_use(iters)+1
+ endif
+ if (avar_frag(i2,3).lt.nres.and.
+ & avar_frag(i2,5).gt.1) then
+ ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1
+ ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)-1
+ ihx_use(0,nhx_seed(iters),iters)=
+ & ihx_use(0,nhx_seed(iters),iters)+1
+ ihx_use(2,nhx_seed(iters),iters)=0
+ nhx_use(iters)=nhx_use(iters)+1
+ endif
+ else
+ if (avar_frag(i2,2).gt.1.and.
+ & avar_frag(i2,4).gt.1) then
+ ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
+ ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)-1
+ ihx_use(0,nhx_seed(iters),iters)=1
+ ihx_use(1,nhx_seed(iters),iters)=0
+ nhx_use(iters)=nhx_use(iters)+1
+ endif
+ if (avar_frag(i2,3).lt.nres.and.
+ & avar_frag(i2,5).lt.nres) then
+ ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1
+ ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)+1
+ ihx_use(0,nhx_seed(iters),iters)=
+ & ihx_use(0,nhx_seed(iters),iters)+1
+ ihx_use(2,nhx_seed(iters),iters)=0
+ nhx_use(iters)=nhx_use(iters)+1
+ endif
+ endif
+ endif
+ endif
+ enddo
+
+ nhx_tot=nhx_tot+nhx_use(iters)
+cd write (iout,*) "debug N17",iters,nhx_seed(iters),
+cd & nhx_use(iters),nhx_tot
+ enddo
+
+ if (nhx_tot .ge. n17*nseed) then
+ ntot_gen=n17*nseed
+ else if (nhx_tot .ge. nseed) then
+ ntot_gen=(nhx_tot/nseed)*nseed
+ else
+ ntot_gen=nhx_tot
+ endif
+cd write (iout,*) "debug N17==",ntot_gen,nhx_tot,nseed
+
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+ if (nhx_use(iters).gt.0) then
+cd write (iout,*) "debug N17",nhx_use(iters),ngen,ntot_gen
+cd write (iout,*) "debugN17^",
+cd & (ihx_use(0,k,iters),k=1,nhx_use(iters))
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nhx_seed(iters))
+cd write (iout,*) "debugN17^",iih
+ if (ihx_use(0,iih,iters).gt.0) then
+ iim=iran_num(1,2)
+cd write (iout,*) "debugN17=",iih,nhx_seed(iters)
+cd write (iout,*) "debugN17-",iim,'##',
+cd & (ihx_use(k,iih,iters),k=0,2)
+cd call flush(iout)
+ do while (ihx_use(iim,iih,iters).eq.1)
+ iim=iran_num(1,2)
+cd write (iout,*) "debugN17-",iim,'##',
+cd & (ihx_use(k,iih,iters),k=0,2)
+cd call flush(iout)
+ enddo
+ nicht_getan=.false.
+ ihx_use(iim,iih,iters)=1
+ ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1
+ nhx_use(iters)=nhx_use(iters)-1
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=17
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ if (iim.eq.1) then
+ idata(1,index)=ihx_seed(1,iih,iters)
+ idata(2,index)=ihx_seed(2,iih,iters)
+ else
+ idata(1,index)=ihx_seed(3,iih,iters)
+ idata(2,index)=ihx_seed(4,iih,iters)
+ endif
+
+ if (ngen.eq.ntot_gen) goto 115
+ endif
+ enddo
+ enddo
+ 115 continue
+ write (iout,*) "N17",n17," ngen/nseed",ngen/nseed,
+ & ngen,nseed
+
+
+ ENDIF
+c-----------------------------------------
+c N16 : slide non local beta in a seed by +/- 1 or +/- 2
+c
+ IF (n16.gt.0) THEN
+ nhx_tot=0
+ do iters=1,nseed
+ i1=is(iters)
+ nhx_seed(iters)=0
+ do i2=1,n7frag
+ if (bvar_frag(i2,1).eq.i1) then
+ nhx_seed(iters)=nhx_seed(iters)+1
+ ihx_seed(1,nhx_seed(iters),iters)=bvar_frag(i2,3)
+ ihx_seed(2,nhx_seed(iters),iters)=bvar_frag(i2,4)
+ ihx_seed(3,nhx_seed(iters),iters)=bvar_frag(i2,5)
+ ihx_seed(4,nhx_seed(iters),iters)=bvar_frag(i2,6)
+ ihx_use(0,nhx_seed(iters),iters)=4
+ do i3=1,4
+ ihx_use(i3,nhx_seed(iters),iters)=0
+ enddo
+ endif
+ enddo
+ nhx_use(iters)=4*nhx_seed(iters)
+ nhx_tot=nhx_tot+nhx_seed(iters)
+cd write (iout,*) "debug N16",iters,nhx_seed(iters)
+ enddo
+
+ if (4*nhx_tot .ge. n16*nseed) then
+ ntot_gen=n16*nseed
+ else if (4*nhx_tot .ge. nseed) then
+ ntot_gen=(4*nhx_tot/nseed)*nseed
+ else
+ ntot_gen=4*nhx_tot
+ endif
+ write (iout,*) "debug N16",ntot_gen,4*nhx_tot,nseed
+
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+ if (nhx_use(iters).gt.0) then
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nhx_seed(iters))
+ if (ihx_use(0,iih,iters).gt.0) then
+ iim=iran_num(1,4)
+ do while (ihx_use(iim,iih,iters).eq.1)
+cd write (iout,*) iim,
+cd & ihx_use(0,iih,iters),ihx_use(iim,iih,iters)
+ iim=iran_num(1,4)
+ enddo
+ nicht_getan=.false.
+ ihx_use(iim,iih,iters)=1
+ ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1
+ nhx_use(iters)=nhx_use(iters)-1
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=16
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do i=1,4
+ idata(i,index)=ihx_seed(i,iih,iters)
+ enddo
+ idata(5,index)=iim
+
+ if (ngen.eq.ntot_gen) goto 116
+ endif
+ enddo
+ enddo
+ 116 continue
+ write (iout,*) "N16",n16," ngen/nseed",ngen/nseed,
+ & ngen,nseed
+ ENDIF
+c-----------------------------------------
+c N15 : copy two 2nd structure elements from 1 or 2 conf. in bank to a seed
+c
+ IF (n15.gt.0) THEN
+
+ do iters=1,nseed
+ iseed=is(iters)
+ do i=1,mxio
+ ifused(i)=.false.
+ enddo
+
+ do idummy=1,n15
+ iter=0
+ 84 continue
+
+ iran=0
+ iif=iran_num(1,n15frag)
+ do while( (ifused(iif) .or. svar_frag(iif,1).eq.iseed) .and.
+ & iran.le.mxio )
+ iif=iran_num(1,n15frag)
+ iran=iran+1
+ enddo
+ if(iran.ge.mxio) goto 811
+
+ iran=0
+ iig=iran_num(1,n15frag)
+ do while( (ifused(iig) .or. svar_frag(iig,1).eq.iseed .or.
+ & .not.(svar_frag(iif,3).lt.svar_frag(iig,2).or.
+ & svar_frag(iig,3).lt.svar_frag(iif,2)) ) .and.
+ & iran.le.mxio )
+ iig=iran_num(1,n15frag)
+ iran=iran+1
+ enddo
+ if(iran.ge.mxio) goto 811
+
+ index=index+1
+ movenx(index)=15
+ parent(1,index)=iseed
+ parent(2,index)=svar_frag(iif,1)
+ parent(3,index)=svar_frag(iig,1)
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ ifused(iif)=.true.
+ ifused(iig)=.true.
+ call newconf_copy(idum,dihang_in(1,1,1,index),
+ & svar_frag(iif,1),svar_frag(iif,2),svar_frag(iif,3))
+
+ do j=svar_frag(iig,2),svar_frag(iig,3)
+ do i=1,4
+ dihang_in(i,j,1,index)=bvar(i,j,1,svar_frag(iig,1))
+ enddo
+ enddo
+
+
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) then
+ index=index-1
+ ifused(iif)=.false.
+ goto 84
+ endif
+ endif
+
+ 811 continue
+ enddo
+ enddo
+ ENDIF
+
+c-----------------------------------------
+c N14 local_move (Maurizio) for loops in a seed
+c
+ IF (n14.gt.0) THEN
+ nlx_tot=0
+ do iters=1,nseed
+ i1=is(iters)
+ nlx_seed(iters)=0
+ do i2=1,n14frag
+ if (lvar_frag(i2,1).eq.i1) then
+ nlx_seed(iters)=nlx_seed(iters)+3
+ ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2)
+ ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3)
+ ilx_use(nlx_seed(iters),iters)=3
+ endif
+ enddo
+ nlx_use(iters)=nlx_seed(iters)
+ nlx_tot=nlx_tot+nlx_seed(iters)
+cd write (iout,*) "debug N14",iters,nlx_seed(iters)
+ enddo
+
+ if (nlx_tot .ge. n14*nseed) then
+ ntot_gen=n14*nseed
+ else
+ ntot_gen=(nlx_tot/nseed)*nseed
+ endif
+cd write (iout,*) "debug N14",ntot_gen,n14frag,nseed
+
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+ if (nlx_use(iters).gt.0) then
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nlx_seed(iters))
+ if (ilx_use(iih,iters).gt.0) then
+ nicht_getan=.false.
+ ilx_use(iih,iters)=ilx_use(iih,iters)-1
+ nlx_use(iters)=nlx_use(iters)-1
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=14
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+ idata(1,index)=ilx_seed(1,iih,iters)
+ idata(2,index)=ilx_seed(2,iih,iters)
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ if (ngen.eq.ntot_gen) goto 131
+ endif
+ enddo
+ enddo
+ 131 continue
+cd write (iout,*) "N14",n14," ngen/nseed",ngen/nseed,
+cd & ngen,nseed
+
+ ENDIF
+c-----------------------------------------
+c N9 : shift a helix in a seed
+c
+ IF (n9.gt.0) THEN
+ nhx_tot=0
+ do iters=1,nseed
+ i1=is(iters)
+ nhx_seed(iters)=0
+ do i2=1,n8frag
+ if (hvar_frag(i2,1).eq.i1) then
+ nhx_seed(iters)=nhx_seed(iters)+1
+ ihx_seed(1,nhx_seed(iters),iters)=hvar_frag(i2,2)
+ ihx_seed(2,nhx_seed(iters),iters)=hvar_frag(i2,3)
+ ihx_use(0,nhx_seed(iters),iters)=4
+ do i3=1,4
+ ihx_use(i3,nhx_seed(iters),iters)=0
+ enddo
+ endif
+ enddo
+ nhx_use(iters)=4*nhx_seed(iters)
+ nhx_tot=nhx_tot+nhx_seed(iters)
+cd write (iout,*) "debug N9",iters,nhx_seed(iters)
+ enddo
+
+ if (4*nhx_tot .ge. n9*nseed) then
+ ntot_gen=n9*nseed
+ else
+ ntot_gen=(4*nhx_tot/nseed)*nseed
+ endif
+cd write (iout,*) "debug N9",ntot_gen,n8frag,nseed
+
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+ if (nhx_use(iters).gt.0) then
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nhx_seed(iters))
+ if (ihx_use(0,iih,iters).gt.0) then
+ iim=iran_num(1,4)
+ do while (ihx_use(iim,iih,iters).eq.1)
+cd write (iout,*) iim,
+cd & ihx_use(0,iih,iters),ihx_use(iim,iih,iters)
+ iim=iran_num(1,4)
+ enddo
+ nicht_getan=.false.
+ ihx_use(iim,iih,iters)=1
+ ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1
+ nhx_use(iters)=nhx_use(iters)-1
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=9
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ jstart=max(nnt,ihx_seed(1,iih,iters)+1)
+ jend=min(nct,ihx_seed(2,iih,iters))
+cd write (iout,*) "debug N9",iters,iih,jstart,jend
+ if (iim.eq.1) then
+ ishift=-2
+ else if (iim.eq.2) then
+ ishift=-1
+ else if (iim.eq.3) then
+ ishift=1
+ else if (iim.eq.4) then
+ ishift=2
+ else
+ write (iout,*) 'CHUJ NASTAPIL: iim=',iim
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do j=jstart,jend
+ if (itype(j).eq.10) then
+ iang=2
+ else
+ iang=4
+ endif
+ do i=1,iang
+ if (j+ishift.ge.nnt.and.j+ishift.le.nct)
+ & dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed)
+ enddo
+ enddo
+ if (ishift.gt.0) then
+ do j=0,ishift-1
+ if (itype(jend+j).eq.10) then
+ iang=2
+ else
+ iang=4
+ endif
+ do i=1,iang
+ if (jend+j.ge.nnt.and.jend+j.le.nct)
+ & dihang_in(i,jstart+j,1,index)=bvar(i,jend+j,1,iseed)
+ enddo
+ enddo
+ else
+ do j=0,-ishift-1
+ if (itype(jstart+j).eq.10) then
+ iang=2
+ else
+ iang=4
+ endif
+ do i=1,iang
+ if (jend+j.ge.nnt.and.jend+j.le.nct)
+ & dihang_in(i,jend+j,1,index)=bvar(i,jstart+j,1,iseed)
+ enddo
+ enddo
+ endif
+ if (ngen.eq.ntot_gen) goto 133
+ endif
+ enddo
+ enddo
+ 133 continue
+cd write (iout,*) "N9",n9," ngen/nseed",ngen/nseed,
+cd & ngen,nseed
+
+ ENDIF
+c-----------------------------------------
+c N8 : copy a helix from bank to seed
+c
+ if (n8.gt.0) then
+ if (n8frag.lt.n8) then
+ write (iout,*) "N8: only ",n8frag,'helices'
+ n8c=n8frag
+ else
+ n8c=n8
+ endif
+
+ do iters=1,nseed
+ iseed=is(iters)
+ do i=1,mxio
+ ifused(i)=.false.
+ enddo
+
+
+ do idummy=1,n8c
+ iter=0
+ 94 continue
+ iran=0
+ iif=iran_num(1,n8frag)
+ do while( (ifused(iif) .or. hvar_frag(iif,1).eq.iseed) .and.
+ & iran.le.mxio )
+ iif=iran_num(1,n8frag)
+ iran=iran+1
+ enddo
+
+ if(iran.ge.mxio) goto 911
+
+ index=index+1
+ movenx(index)=8
+ parent(1,index)=iseed
+ parent(2,index)=hvar_frag(iif,1)
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ ifused(iif)=.true.
+ if (hvar_frag(iif,3)-hvar_frag(iif,2).le.6) then
+ call newconf_copy(idum,dihang_in(1,1,1,index),
+ & hvar_frag(iif,1),hvar_frag(iif,2),hvar_frag(iif,3))
+ else
+ ih_start=iran_num(hvar_frag(iif,2),hvar_frag(iif,3)-6)
+ ih_end=iran_num(ih_start,hvar_frag(iif,3))
+ call newconf_copy(idum,dihang_in(1,1,1,index),
+ & hvar_frag(iif,1),ih_start,ih_end)
+ endif
+ iter=iter+1
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) then
+ index=index-1
+ ifused(iif)=.false.
+ goto 94
+ endif
+ endif
+
+
+ 911 continue
+
+ enddo
+ enddo
+
+ endif
+
+c-----------------------------------------
+c N7 : copy nonlocal beta fragment from bank to seed
+c
+ if (n7.gt.0) then
+ if (n7frag.lt.n7) then
+ write (iout,*) "N7: only ",n7frag,'nonlocal fragments'
+ n7c=n7frag
+ else
+ n7c=n7
+ endif
+
+ do i=1,maxres
+ do j=1,mxio2
+ iff_in(i,j)=0
+ enddo
+ enddo
+ index2=0
+ do i=1,mxio
+ isend2(i)=0
+ enddo
+
+ do iters=1,nseed
+ iseed=is(iters)
+ do i=1,mxio
+ ifused(i)=.false.
+ enddo
+
+ do idummy=1,n7c
+ iran=0
+ iif=iran_num(1,n7frag)
+ do while( (ifused(iif) .or. bvar_frag(iif,1).eq.iseed) .and.
+ & iran.le.mxio )
+ iif=iran_num(1,n7frag)
+ iran=iran+1
+ enddo
+
+cd write (*,'(3i5,l,4i5)'),iters,idummy,iif,ifused(iif),
+cd & bvar_frag(iif,1),iseed,iran,index2
+
+ if(iran.ge.mxio) goto 999
+ if(index2.ge.mxio2) goto 999
+
+ index=index+1
+ movenx(index)=7
+ parent(1,index)=iseed
+ parent(2,index)=bvar_frag(iif,1)
+ index2=index2+1
+ isend2(index)=index2
+ ifused(iif)=.true.
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in2(i,j,k,index2)=bvar(i,j,k,bvar_frag(iif,1))
+ enddo
+ enddo
+ enddo
+
+ if (bvar_frag(iif,2).eq.4) then
+ do i=bvar_frag(iif,3),bvar_frag(iif,4)
+ iff_in(i,index2)=1
+ enddo
+ if (bvar_frag(iif,5).lt.bvar_frag(iif,6)) then
+cd print *,'###',bvar_frag(iif,3),bvar_frag(iif,4),
+cd & bvar_frag(iif,5),bvar_frag(iif,6)
+ do i=bvar_frag(iif,5),bvar_frag(iif,6)
+ iff_in(i,index2)=1
+ enddo
+ else
+cd print *,'###',bvar_frag(iif,3),bvar_frag(iif,4),
+cd & bvar_frag(iif,6),bvar_frag(iif,5)
+ do i=bvar_frag(iif,6),bvar_frag(iif,5)
+ iff_in(i,index2)=1
+ enddo
+ endif
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+
+ 999 continue
+
+ enddo
+ enddo
+
+ endif
+c-----------------------------------------------
+c N6 : copy random continues fragment from bank to seed
+c
+ do iters=1,nseed
+ iseed=is(iters)
+ do idummy=1,n6
+ isize=(is2-is1+1)*ran1(idum)+is1
+ index=index+1
+ movenx(index)=6
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ iter=0
+ 104 continue
+ if(icycle.le.0) then
+ i1=nconf* ran1(idum)+1
+ i1=nbank-nconf+i1
+ else
+ i1=nbank* ran1(idum)+1
+ endif
+ if(i1.eq.iseed) goto 104
+ iter=iter+1
+ call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
+ parent(1,index)=iseed
+ parent(2,index)=i1
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 104
+ endif
+ enddo
+ enddo
+c-----------------------------------------
+ if (n3.gt.0.or.n4.gt.0) call gen_hairpin
+ nconf_harp=0
+ do iters=1,nseed
+ if (nharp_seed(iters).gt.0) nconf_harp=nconf_harp+1
+ enddo
+c-----------------------------------------
+c N3 : copy hairpin from bank to seed
+c
+ do iters=1,nseed
+ iseed=is(iters)
+ nsucc=0
+ nacc=0
+ do idummy=1,n3
+ index=index+1
+ iter=0
+ 124 continue
+ if(icycle.le.0) then
+ i1=nconf* ran1(idum)+1
+ i1=nbank-nconf+i1
+ else
+ i1=nbank* ran1(idum)+1
+ endif
+ if(i1.eq.iseed) goto 124
+ do k=1,nsucc
+ if (i1.eq.iisucc(k).and.nsucc.lt.nconf_harp-1) goto 124
+ enddo
+ nsucc=nsucc+1
+ iisucc(nsucc)=i1
+ iter=iter+1
+ call newconf_residue_hairpin(idum,dihang_in(1,1,1,index),
+ & i1,fail)
+ if (fail) then
+ if (icycle.le.0 .and. nsucc.eq.nconf .or.
+ & icycle.gt.0 .and. nsucc.eq.nbank) then
+ index=index-1
+ goto 125
+ else
+ goto 124
+ endif
+ endif
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 124
+ endif
+ movenx(index)=3
+ parent(1,index)=iseed
+ parent(2,index)=i1
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ nacc=nacc+1
+ enddo
+c if not enough hairpins, supplement with windows
+ 125 continue
+cdd if (n3.ne.0) write (iout,*) "N3",n3," nsucc",nsucc," nacc",nacc
+ do idummy=nacc+1,n3
+ isize=(is2-is1+1)*ran1(idum)+is1
+ index=index+1
+ movenx(index)=6
+ parent(1,index)=iseed
+ parent(2,index)=i1
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ iter=0
+ 114 continue
+ if(icycle.le.0) then
+ i1=nconf* ran1(idum)+1
+ i1=nbank-nconf+i1
+ else
+ i1=nbank* ran1(idum)+1
+ endif
+ if(i1.eq.iseed) goto 114
+ iter=iter+1
+ call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 114
+ endif
+ enddo
+ enddo
+c-----------------------------------------
+c N4 : shift a turn in hairpin in seed
+c
+ IF (N4.GT.0) THEN
+ if (4*nharp_tot .ge. n4*nseed) then
+ ntot_gen=n4*nseed
+ else
+ ntot_gen=(4*nharp_tot/nseed)*nseed
+ endif
+ ngen=0
+ do while (ngen.lt.ntot_gen)
+ do iters=1,nseed
+ iseed=is(iters)
+c write (iout,*) 'iters',iters,' iseed',iseed,' nharp_seed',
+c & nharp_seed(iters),' nharp_use',nharp_use(iters),
+c & ' ntot_gen',ntot_gen
+c write (iout,*) 'iharp_use(0)',
+c & (iharp_use(0,k,iters),k=1,nharp_seed(iters))
+ if (nharp_use(iters).gt.0) then
+ nicht_getan=.true.
+ do while (nicht_getan)
+ iih=iran_num(1,nharp_seed(iters))
+c write (iout,*) 'iih',iih,' iharp_use',
+c & (iharp_use(k,iih,iters),k=1,4)
+ if (iharp_use(0,iih,iters).gt.0) then
+ nicht_getan1=.true.
+ do while (nicht_getan1)
+ iim=iran_num(1,4)
+ nicht_getan1=iharp_use(iim,iih,iters).eq.1
+ enddo
+ nicht_getan=.false.
+ iharp_use(iim,iih,iters)=1
+ iharp_use(0,iih,iters)=iharp_use(0,iih,iters)-1
+ nharp_use(iters)=nharp_use(iters)-1
+cdd write (iout,'(a16,i3,a5,i2,a10,2i4)')
+cdd & 'N4 selected hairpin',iih,' move',iim,' iharp_seed',
+cdd & iharp_seed(1,iih,iters),iharp_seed(2,iih,iters)
+ endif
+ enddo
+ ngen=ngen+1
+ index=index+1
+ movenx(index)=4
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+ jstart=iharp_seed(1,iih,iters)+1
+ jend=iharp_seed(2,iih,iters)
+ if (iim.eq.1) then
+ ishift=-2
+ else if (iim.eq.2) then
+ ishift=-1
+ else if (iim.eq.3) then
+ ishift=1
+ else if (iim.eq.4) then
+ ishift=2
+ else
+ write (iout,*) 'CHUJ NASTAPIL: iim=',iim
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+c write (iout,*) 'jstart',jstart,' jend',jend,' ishift',ishift
+c write (iout,*) 'Before turn shift'
+c do j=2,nres-1
+c theta(j+1)=dihang_in(1,j,1,index)
+c phi(j+2)=dihang_in(2,j,1,index)
+c alph(j)=dihang_in(3,j,1,index)
+c omeg(j)=dihang_in(4,j,1,index)
+c enddo
+c call intout
+ do j=jstart,jend
+ if (itype(j).eq.10) then
+ iang=2
+ else
+ iang=4
+ endif
+ do i=1,iang
+ if (j+ishift.ge.nnt.and.j+ishift.le.nct)
+ & dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed)
+ enddo
+ enddo
+c write (iout,*) 'After turn shift'
+c do j=2,nres-1
+c theta(j+1)=dihang_in(1,j,1,index)
+c phi(j+2)=dihang_in(2,j,1,index)
+c alph(j)=dihang_in(3,j,1,index)
+c omeg(j)=dihang_in(4,j,1,index)
+c enddo
+c call intout
+ if (ngen.eq.ntot_gen) goto 135
+ endif
+ enddo
+ enddo
+c if not enough hairpins, supplement with windows
+c write (iout,*) 'end of enddo'
+ 135 continue
+cdd write (iout,*) "N4",n4," ngen/nseed",ngen/nseed,
+cdd & ngen,nseed
+ do iters=1,nseed
+ iseed=is(iters)
+ do idummy=ngen/nseed+1,n4
+ isize=(is2-is1+1)*ran1(idum)+is1
+ index=index+1
+ movenx(index)=6
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+
+ iter=0
+ 134 continue
+ if(icycle.le.0) then
+ i1=nconf* ran1(idum)+1
+ i1=nbank-nconf+i1
+ else
+ i1=nbank* ran1(idum)+1
+ endif
+ if(i1.eq.iseed) goto 134
+ iter=iter+1
+ call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
+ parent(1,index)=iseed
+ parent(2,index)=i1
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 134
+ endif
+ enddo
+ enddo
+ ENDIF
+c-----------------------------------------
+c N5 : copy one residue from bank to seed (normally switched off - use N1)
+c
+ do iters=1,nseed
+ iseed=is(iters)
+ isize=1
+ do i=1,n5
+ index=index+1
+ movenx(index)=5
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+
+ iter=0
+ 105 continue
+ if(icycle.le.0) then
+ i1=nconf* ran1(idum)+1
+ i1=nbank-nconf+i1
+ else
+ i1=nbank* ran1(idum)+1
+ endif
+ if(i1.eq.iseed) goto 105
+ iter=iter+1
+ call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
+ parent(1,index)=iseed
+ parent(2,index)=i1
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 105
+ endif
+ enddo
+ enddo
+c-----------------------------------------
+c N2 : copy backbone of one residue from bank or first bank to seed
+c (normally switched off - use N1)
+c
+ do iters=1,nseed
+ iseed=is(iters)
+ do i=n2,1,-1
+ if(icycle.le.0.and.iuse.gt.nconf-irr) then
+ iseed=ran1(idum)*nconf+1
+ iseed=nbank-nconf+iseed
+ endif
+ index=index+1
+ movenx(index)=2
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ iter=0
+ 102 i1= ran1(idum)*nbank+1
+ if(i1.eq.iseed) goto 102
+ iter=iter+1
+ if(icycle.le.0.and.iuse.gt.nconf-irr) then
+ nran=mod(i-1,nran0)+3
+ call newconf1arr(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=-iseed
+ parent(2,index)=-i1
+ else if(icycle.le.0.and.iters.le.iuse) then
+ nran=mod(i-1,nran0)+1
+ call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=-i1
+ else
+ nran=mod(i-1,nran1)+1
+ if(ran1(idum).lt.0.5) then
+ call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=-i1
+ else
+ call newconf1abb(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=i1
+ endif
+ endif
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 102
+ endif
+ enddo
+ enddo
+c-----------------------------------------
+c N1 : copy backbone or sidechain of one residue from bank or
+c first bank to seed
+c
+ do iters=1,nseed
+ iseed=is(iters)
+ do i=n1,1,-1
+ if(icycle.le.0.and.iuse.gt.nconf-irr) then
+ iseed=ran1(idum)*nconf+1
+ iseed=nbank-nconf+iseed
+ endif
+ index=index+1
+ movenx(index)=1
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ iter=0
+ 101 i1= ran1(idum)*nbank+1
+
+ if(i1.eq.iseed) goto 101
+ iter=iter+1
+ if(icycle.le.0.and.iuse.gt.nconf-irr) then
+ nran=mod(i-1,nran0)+3
+ call newconf1rr(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=-iseed
+ parent(2,index)=-i1
+ else if(icycle.le.0.and.iters.le.iuse) then
+ nran=mod(i-1,nran0)+1
+ call newconf1br(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=-i1
+ else
+ nran=mod(i-1,nran1)+1
+ if(ran1(idum).lt.0.5) then
+ call newconf1br(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=-i1
+ else
+ call newconf1bb(idum,dihang_in(1,1,1,index),nran,i1)
+ parent(1,index)=iseed
+ parent(2,index)=i1
+ endif
+ endif
+ if(iter.lt.10) then
+ call check_old(icheck,index)
+ if(icheck.eq.1) goto 101
+ endif
+ enddo
+ enddo
+c-----------------------------------------
+c N0 just all seeds
+c
+ IF (n0.gt.0) THEN
+ do iters=1,nseed
+ iseed=is(iters)
+ index=index+1
+ movenx(index)=0
+ parent(1,index)=iseed
+ parent(2,index)=0
+
+ if (vdisulf) then
+ nss_in(index)=bvar_nss(iseed)
+ do ij=1,nss_in(index)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ endif
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+ enddo
+ ENDIF
+c-----------------------------------------
+ if (vdisulf) then
+ do iters=1,nseed
+ iseed=is(iters)
+
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=bvar(1,j,k,iseed)
+ phi(j+2)=bvar(2,j,k,iseed)
+ alph(j)=bvar(3,j,k,iseed)
+ omeg(j)=bvar(4,j,k,iseed)
+ enddo
+ enddo
+ call chainbuild
+
+cd write(iout,*) 'makevar DYNSS',iseed,'#',bvar_ns(iseed),
+cd & (bvar_s(k,iseed),k=1,bvar_ns(iseed)),
+cd & bvar_nss(iseed),
+cd & (bvar_ss(1,k,iseed)-nres,'-',
+cd & bvar_ss(2,k,iseed)-nres,k=1,bvar_nss(iseed))
+
+ do i1=1,bvar_ns(iseed)
+c
+c N10 fussion of free halfcysteines in seed
+c first select CYS with distance < 7A
+c
+ do j1=i1+1,bvar_ns(iseed)
+ if (dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres)
+ & .lt.7.0.and.
+ & iabs(bvar_s(i1,iseed)-bvar_s(j1,iseed)).gt.3) then
+
+ index=index+1
+ movenx(index)=10
+ parent(1,index)=iseed
+ parent(2,index)=0
+ do ij=1,bvar_nss(iseed)
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ enddo
+ ij=bvar_nss(iseed)+1
+ nss_in(index)=ij
+ iss_in(ij,index)=bvar_s(i1,iseed)+nres
+ jss_in(ij,index)=bvar_s(j1,iseed)+nres
+
+cd write(iout,*) 'makevar NSS0',index,
+cd & dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres),
+cd & nss_in(index),iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ endif
+ enddo
+c
+c N11 type I transdisulfidation
+c
+ do j1=1,bvar_nss(iseed)
+ if (dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed))
+ & .lt.7.0.and.
+ & iabs(bvar_s(i1,iseed)-(bvar_ss(1,j1,iseed)-nres))
+ & .gt.3) then
+
+ index=index+1
+ movenx(index)=11
+ parent(1,index)=iseed
+ parent(2,index)=0
+ do ij=1,bvar_nss(iseed)
+ if (ij.ne.j1) then
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ endif
+ enddo
+ nss_in(index)=bvar_nss(iseed)
+ iss_in(j1,index)=bvar_s(i1,iseed)+nres
+ jss_in(j1,index)=bvar_ss(1,j1,iseed)
+ if (iss_in(j1,index).gt.jss_in(j1,index)) then
+ iss_in(j1,index)=bvar_ss(1,j1,iseed)
+ jss_in(j1,index)=bvar_s(i1,iseed)+nres
+ endif
+
+cd write(iout,*) 'makevar NSS1 #1',index,
+cd & bvar_s(i1,iseed),bvar_ss(1,j1,iseed)-nres,
+cd & dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed)),
+cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
+cd & ij=1,nss_in(index))
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+ endif
+ if (dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed))
+ & .lt.7.0.and.
+ & iabs(bvar_s(i1,iseed)-(bvar_ss(2,j1,iseed)-nres))
+ & .gt.3) then
+
+ index=index+1
+ movenx(index)=11
+ parent(1,index)=iseed
+ parent(2,index)=0
+ do ij=1,bvar_nss(iseed)
+ if (ij.ne.j1) then
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ endif
+ enddo
+ nss_in(index)=bvar_nss(iseed)
+ iss_in(j1,index)=bvar_s(i1,iseed)+nres
+ jss_in(j1,index)=bvar_ss(2,j1,iseed)
+ if (iss_in(j1,index).gt.jss_in(j1,index)) then
+ iss_in(j1,index)=bvar_ss(2,j1,iseed)
+ jss_in(j1,index)=bvar_s(i1,iseed)+nres
+ endif
+
+
+cd write(iout,*) 'makevar NSS1 #2',index,
+cd & bvar_s(i1,iseed),bvar_ss(2,j1,iseed)-nres,
+cd & dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed)),
+cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
+cd & ij=1,nss_in(index))
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ endif
+ enddo
+ enddo
+
+c
+c N12 type II transdisulfidation
+c
+ do i1=1,bvar_nss(iseed)
+ do j1=i1+1,bvar_nss(iseed)
+ if (dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed))
+ & .lt.7.0.and.
+ & dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed))
+ & .lt.7.0.and.
+ & iabs(bvar_ss(1,i1,iseed)-bvar_ss(1,j1,iseed))
+ & .gt.3.and.
+ & iabs(bvar_ss(2,i1,iseed)-bvar_ss(2,j1,iseed))
+ & .gt.3) then
+ index=index+1
+ movenx(index)=12
+ parent(1,index)=iseed
+ parent(2,index)=0
+ do ij=1,bvar_nss(iseed)
+ if (ij.ne.i1 .and. ij.ne.j1) then
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ endif
+ enddo
+ nss_in(index)=bvar_nss(iseed)
+ iss_in(i1,index)=bvar_ss(1,i1,iseed)
+ jss_in(i1,index)=bvar_ss(1,j1,iseed)
+ if (iss_in(i1,index).gt.jss_in(i1,index)) then
+ iss_in(i1,index)=bvar_ss(1,j1,iseed)
+ jss_in(i1,index)=bvar_ss(1,i1,iseed)
+ endif
+ iss_in(j1,index)=bvar_ss(2,i1,iseed)
+ jss_in(j1,index)=bvar_ss(2,j1,iseed)
+ if (iss_in(j1,index).gt.jss_in(j1,index)) then
+ iss_in(j1,index)=bvar_ss(2,j1,iseed)
+ jss_in(j1,index)=bvar_ss(2,i1,iseed)
+ endif
+
+
+cd write(iout,*) 'makevar NSS2 #1',index,
+cd & bvar_ss(1,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres,
+cd & dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed)),
+cd & bvar_ss(2,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres,
+cd & dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed)),
+cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
+cd & ij=1,nss_in(index))
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ endif
+
+ if (dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed))
+ & .lt.7.0.and.
+ & dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed))
+ & .lt.7.0.and.
+ & iabs(bvar_ss(1,i1,iseed)-bvar_ss(2,j1,iseed))
+ & .gt.3.and.
+ & iabs(bvar_ss(2,i1,iseed)-bvar_ss(1,j1,iseed))
+ & .gt.3) then
+ index=index+1
+ movenx(index)=12
+ parent(1,index)=iseed
+ parent(2,index)=0
+ do ij=1,bvar_nss(iseed)
+ if (ij.ne.i1 .and. ij.ne.j1) then
+ iss_in(ij,index)=bvar_ss(1,ij,iseed)
+ jss_in(ij,index)=bvar_ss(2,ij,iseed)
+ endif
+ enddo
+ nss_in(index)=bvar_nss(iseed)
+ iss_in(i1,index)=bvar_ss(1,i1,iseed)
+ jss_in(i1,index)=bvar_ss(2,j1,iseed)
+ if (iss_in(i1,index).gt.jss_in(i1,index)) then
+ iss_in(i1,index)=bvar_ss(2,j1,iseed)
+ jss_in(i1,index)=bvar_ss(1,i1,iseed)
+ endif
+ iss_in(j1,index)=bvar_ss(2,i1,iseed)
+ jss_in(j1,index)=bvar_ss(1,j1,iseed)
+ if (iss_in(j1,index).gt.jss_in(j1,index)) then
+ iss_in(j1,index)=bvar_ss(1,j1,iseed)
+ jss_in(j1,index)=bvar_ss(2,i1,iseed)
+ endif
+
+
+cd write(iout,*) 'makevar NSS2 #2',index,
+cd & bvar_ss(1,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres,
+cd & dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed)),
+cd & bvar_ss(2,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres,
+cd & dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed)),
+cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
+cd & ij=1,nss_in(index))
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ endif
+
+
+ enddo
+ enddo
+c
+c N13 removal of disulfide bond
+c
+ if (bvar_nss(iseed).gt.0) then
+ i1=bvar_nss(iseed)*ran1(idum)+1
+
+ index=index+1
+ movenx(index)=13
+ parent(1,index)=iseed
+ parent(2,index)=0
+ ij=0
+ do j1=1,bvar_nss(iseed)
+ if (j1.ne.i1) then
+ ij=ij+1
+ iss_in(ij,index)=bvar_ss(1,j1,iseed)
+ jss_in(ij,index)=bvar_ss(2,j1,iseed)
+ endif
+ enddo
+ nss_in(index)=bvar_nss(iseed)-1
+
+cd write(iout,*) 'NSS3',index,i1,
+cd & bvar_ss(1,i1,iseed)-nres,'=',bvar_ss(2,i1,iseed)-nres,'#',
+cd & (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
+cd & ij=1,nss_in(index))
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ endif
+
+ enddo
+ endif
+c-----------------------------------------
+
+
+
+ if(index.ne.n) write(iout,*)'make_var : ntry=',index
+
+ n=index
+cd do ii=1,n
+cd write (istat,*) "======== ii=",ii," the dihang array"
+cd do i=1,nres
+cd write (istat,'(i5,4f15.5)') i,(dihang_in(k,i,1,ii)*rad2deg,k=1,4)
+cd enddo
+cd enddo
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine check_old(icheck,n)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ data ctdif /10./
+ data ctdiff /60./
+
+ i1=n
+ do i2=1,n-1
+ diff=0.d0
+ do m=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dif=rad2deg*dabs(dihang_in(i,j,m,i1)-dihang_in(i,j,m,i2))
+ if(dif.gt.180.0) dif=360.0-dif
+ if(dif.gt.ctdif) goto 100
+ diff=diff+dif
+ if(diff.gt.ctdiff) goto 100
+ enddo
+ enddo
+ enddo
+ icheck=1
+ return
+ 100 continue
+ enddo
+
+ icheck=0
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1rr(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=rvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=ntotgr
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=rvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1br(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=ntotgr
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(i2ndstr.gt.0) then
+ rtmp=ran1(idum)
+ if(rtmp.le.rdih_bias) then
+ i=0
+ do j=1,ndih_nconstr
+ if(igroup(2,1,iran).eq.idih_nconstr(j))i=j
+ enddo
+ if(i.eq.0) then
+ juhc=0
+4321 juhc=juhc+1
+ iran= ran1(idum)*number+1
+ i=0
+ do j=1,ndih_nconstr
+ if(igroup(2,1,iran).eq.idih_nconstr(j))i=j
+ enddo
+ if(i.eq.0.or.juhc.lt.1000)goto 4321
+ if(juhc.eq.1000) then
+ print *, 'move 6 : failed to find unconstrained group'
+ write(iout,*) 'move 6 : failed to find unconstrained group'
+ endif
+ endif
+ endif
+ endif
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=rvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1bb(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=ntotgr
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=bvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1arr(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=rvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=nres-2
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=rvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1abr(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=nres-2
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(i2ndstr.gt.0) then
+ rtmp=ran1(idum)
+ if(rtmp.le.rdih_bias) then
+ iran=ran1(idum)*ndih_nconstr+1
+ iran=idih_nconstr(iran)
+ endif
+ endif
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=rvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf1abb(idum,vvar,nran,i1)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+ do index=1,nran
+ iold(index) = 0
+ enddo
+
+ number=nres-2
+
+ iter=0
+ do index=1,nran
+ 10 iran= ran1(idum)*number+1
+ if(i2ndstr.gt.0) then
+ rtmp=ran1(idum)
+ if(rtmp.le.rdih_bias) then
+ iran=ran1(idum)*ndih_nconstr+1
+ iran=idih_nconstr(iran)
+ endif
+ endif
+ if(iter.gt.number) return
+ iter=iter+1
+ if(iter.eq.1) goto 11
+ do ind=1,index-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ if(iter.gt.number) goto 20
+ goto 10
+ 20 continue
+ do ind=1,ngroup(iran)
+ i=igroup(1,ind,iran)
+ j=igroup(2,ind,iran)
+ k=igroup(3,ind,iran)
+ vvar(i,j,k)=bvar(i,j,k,i1)
+ enddo
+ iold(index)=iran
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf_residue(idum,vvar,i1,isize)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ if (iseed.gt.mxio .or. iseed.lt.1) then
+ write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+
+ k=1
+ number=nres+isize-2
+ iter=1
+ 10 iran= ran1(idum)*number+1
+ if(i2ndstr.gt.0) then
+ rtmp=ran1(idum)
+ if(rtmp.le.rdih_bias) then
+ iran=ran1(idum)*ndih_nconstr+1
+ iran=idih_nconstr(iran)
+ endif
+ endif
+ istart=iran-isize+1
+ iend=iran
+ if(istart.lt.2) istart=2
+ if(iend.gt.nres-1) iend=nres-1
+
+ if(iter.eq.1) goto 11
+ do ind=1,iter-1
+ if(iran.eq.iold(ind)) goto 10
+ enddo
+ 11 continue
+
+ do j=istart,iend
+ do i=1,4
+ dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ enddo
+ iold(iter)=iran
+ iter=iter+1
+ if(iter.gt.number) goto 20
+ goto 10
+
+ 20 continue
+ do j=istart,iend
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,i1)
+ enddo
+ enddo
+
+ return
+ end
+
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf_copy(idum,vvar,i1,istart,iend)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ ctdif=10.
+
+ if (iseed.gt.mxio .or. iseed.lt.1) then
+ write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+
+
+ do j=istart,iend
+ do i=1,4
+ vvar(i,j,1)=bvar(i,j,1,i1)
+ enddo
+ enddo
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine newconf_residue_hairpin(idum,vvar,i1,fail)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ real ran1,ran2
+ dimension vvar(mxang,maxres,mxch),iold(ntotal)
+ integer nharp,iharp(4,maxres/3),icipa(maxres/3)
+ logical fail,not_done
+ ctdif=10.
+
+ fail=.false.
+ if (iseed.gt.mxio .or. iseed.lt.1) then
+ write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,iseed)
+ enddo
+ enddo
+ enddo
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=bvar(1,j,k,i1)
+ phi(j+2)=bvar(2,j,k,i1)
+ alph(j)=bvar(3,j,k,i1)
+ omeg(j)=bvar(4,j,k,i1)
+ enddo
+ enddo
+c call intout
+ call chainbuild
+ call hairpin(.false.,nharp,iharp)
+
+ if (nharp.eq.0) then
+ fail=.true.
+ return
+ endif
+
+ n_used=0
+
+ DO III=1,NHARP
+
+ not_done = .true.
+ icount=0
+ do while (not_done)
+ icount=icount+1
+ iih=iran_num(1,nharp)
+ do k=1,n_used
+ if (iih.eq.icipa(k)) then
+ iih=0
+ goto 22
+ endif
+ enddo
+ not_done=.false.
+ n_used=n_used+1
+ icipa(n_used)=iih
+ 22 continue
+ not_done = not_done .and. icount.le.nharp
+ enddo
+
+ if (iih.eq.0) then
+ write (iout,*) "CHUJ NASTAPIL W NEWCONF_RESIDUE_HAIRPIN!!!!"
+ fail=.true.
+ return
+ endif
+
+ istart=iharp(1,iih)+1
+ iend=iharp(2,iih)
+
+cdd write (iout,*) "newconf_residue_hairpin: iih",iih,
+cdd & " istart",istart," iend",iend
+
+ do k=1,numch
+ do j=istart,iend
+ do i=1,4
+ dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
+ if(dif.gt.180.) dif=360.-dif
+ if(dif.gt.ctdif) goto 20
+ enddo
+ enddo
+ enddo
+ goto 10
+ 20 continue
+ do k=1,numch
+ do j=istart,iend
+ do i=1,4
+ vvar(i,j,k)=bvar(i,j,k,i1)
+ enddo
+ enddo
+ enddo
+c do j=1,numch
+c do l=2,nres-1
+c write (iout,'(4f8.3)') (rad2deg*vvar(i,l,j),i=1,4)
+c enddo
+c enddo
+ return
+ 10 continue
+ ENDDO
+
+ fail=.true.
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine gen_hairpin
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.HAIRPIN'
+
+c write (iout,*) 'Entering GEN_HAIRPIN'
+ do iters=1,nseed
+ i1=is(iters)
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=bvar(1,j,k,i1)
+ phi(j+2)=bvar(2,j,k,i1)
+ alph(j)=bvar(3,j,k,i1)
+ omeg(j)=bvar(4,j,k,i1)
+ enddo
+ enddo
+ call chainbuild
+ call hairpin(.false.,nharp_seed(iters),iharp_seed(1,1,iters))
+ enddo
+
+ nharp_tot=0
+ do iters=1,nseed
+ nharp_tot=nharp_tot+nharp_seed(iters)
+ nharp_use(iters)=4*nharp_seed(iters)
+ do j=1,nharp_seed(iters)
+ iharp_use(0,j,iters)=4
+ do k=1,4
+ iharp_use(k,j,iters)=0
+ enddo
+ enddo
+ enddo
+
+ write (iout,*) 'GEN_HAIRPIN: nharp_tot',nharp_tot
+cdd do i=1,nseed
+cdd write (iout,*) 'seed',i
+cdd write (iout,*) 'nharp_seed',nharp_seed(i),
+cdd & ' nharp_use',nharp_use(i)
+cd write (iout,*) 'iharp_seed, iharp_use'
+cd do j=1,nharp_seed(i)
+cd write (iout,'(7i3)') iharp_seed(1,j,i),iharp_seed(2,j,i),
+cd & (iharp_use(k,j,i),k=0,4)
+cd enddo
+cdd enddo
+ return
+ end
+
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine select_frag(nn,nh,nl,ns,nb,i_csa)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.HAIRPIN'
+ include 'COMMON.DISTFIT'
+ character*50 linia
+ integer isec(maxres)
+
+
+ nn=0
+ nh=0
+ nl=0
+ ns=0
+ nb=0
+cd write (iout,*) 'Entering select_frag'
+ do i1=1,nbank
+ do i=1,nres
+ isec(i)=0
+ enddo
+ do k=1,numch
+ do j=2,nres-1
+ theta(j+1)=bvar(1,j,k,i1)
+ phi(j+2)=bvar(2,j,k,i1)
+ alph(j)=bvar(3,j,k,i1)
+ omeg(j)=bvar(4,j,k,i1)
+ enddo
+ enddo
+ call chainbuild
+cd write (iout,*) ' -- ',i1,' -- '
+ call secondary2(.false.)
+c
+c bvar_frag nn==pair of nonlocal strands in beta sheet (loop>4)
+c strands > 4 residues; used by N7 and N16
+c
+ do j=1,nbfrag
+c
+Ctest 09/12/02 bfrag(2,j)-bfrag(1,j).gt.3
+c
+ do i=bfrag(1,j),bfrag(2,j)
+ isec(i)=1
+ enddo
+ do i=bfrag(4,j),bfrag(3,j),sign(1,bfrag(3,j)-bfrag(4,j))
+ isec(i)=1
+ enddo
+
+ if ( (bfrag(3,j).lt.bfrag(4,j) .or.
+ & bfrag(4,j)-bfrag(2,j).gt.4) .and.
+ & bfrag(2,j)-bfrag(1,j).gt.4 ) then
+ nn=nn+1
+
+
+ if (bfrag(3,j).lt.bfrag(4,j)) then
+ write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+ & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
+ & ,",",bfrag(3,j)-1,"-",bfrag(4,j)-1
+ else
+ write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+ & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
+ & ,",",bfrag(4,j)-1,"-",bfrag(3,j)-1
+
+ endif
+cd call write_pdb(i_csa*1000+nn+nh,linia,0d0)
+
+ bvar_frag(nn,1)=i1
+ bvar_frag(nn,2)=4
+ do i=1,4
+ bvar_frag(nn,i+2)=bfrag(i,j)
+ enddo
+ endif
+ enddo
+
+c
+c hvar_frag nh==helices; used by N8 and N9
+c
+ do j=1,nhfrag
+
+ do i=hfrag(1,j),hfrag(2,j)
+ isec(i)=2
+ enddo
+
+ if ( hfrag(2,j)-hfrag(1,j).gt.4 ) then
+ nh=nh+1
+
+cd write(linia,'(a6,i3,a1,i3)')
+cd & "select",hfrag(1,j)-1,"-",hfrag(2,j)-1
+cd call write_pdb(i_csa*1000+nn+nh,linia,0d0)
+
+ hvar_frag(nh,1)=i1
+ hvar_frag(nh,2)=hfrag(1,j)
+ hvar_frag(nh,3)=hfrag(2,j)
+ endif
+ enddo
+
+
+cv write(iout,'(i4,1pe12.4,1x,1000i1)')
+cv & i1,bene(i1),(isec(i),i=1,nres)
+cv write(linia,'(i4,1x,1000i1)')
+cv & i1,(isec(i),i=1,nres)
+cv call write_pdb(i_csa*1000+i1,linia,bene(i1))
+c
+c lvar_frag nl==loops; used by N14
+c
+ i=1
+ nl1=nl
+ do while (i.lt.nres)
+ if (isec(i).eq.0) then
+ nl=nl+1
+ lvar_frag(nl,1)=i1
+ lvar_frag(nl,2)=i
+ i=i+1
+ do while (isec(i).eq.0.and.i.le.nres)
+ i=i+1
+ enddo
+ lvar_frag(nl,3)=i-1
+ if (lvar_frag(nl,3)-lvar_frag(nl,2).lt.1) nl=nl-1
+ endif
+ i=i+1
+ enddo
+cd write(iout,'(4i5)') (i,(lvar_frag(i,ii),ii=1,3),i=nl1+1,nl)
+
+c
+c svar_frag ns==an secondary structure element; used by N15
+c
+ i=1
+ ns1=ns
+ do while (i.lt.nres)
+ if (isec(i).gt.0) then
+ ns=ns+1
+ svar_frag(ns,1)=i1
+ svar_frag(ns,2)=i
+ i=i+1
+ do while (isec(i).gt.0.and.isec(i-1).eq.isec(i)
+ & .and.i.le.nres)
+ i=i+1
+ enddo
+ svar_frag(ns,3)=i-1
+ if (svar_frag(ns,3)-svar_frag(ns,2).lt.1) ns=ns-1
+ endif
+ if (isec(i).eq.0) i=i+1
+ enddo
+cd write(iout,'(4i5)') (i,(svar_frag(i,ii),ii=1,3),i=ns1+1,ns)
+
+c
+c avar_frag nb==any pair of beta strands; used by N17
+c
+ do j=1,nbfrag
+ nb=nb+1
+ avar_frag(nb,1)=i1
+ do i=1,4
+ avar_frag(nb,i+1)=bfrag(i,j)
+ enddo
+ enddo
+
+ enddo
+
+ return
+ end
+#endif
--- /dev/null
+ subroutine parmread
+C
+C Read the parameters of the probability distributions of the virtual-bond
+C valence angles and the side chains and energy parameters.
+C
+C Important! Energy-term weights ARE NOT read here; they are read from the
+C main input file instead, because NO defaults have yet been set for these
+C parameters.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ integer IERROR
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.SCCOR'
+ include 'COMMON.SCROT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.MD_'
+ include 'COMMON.SETUP'
+ character*1 t1,t2,t3
+ character*1 onelett(4) /"G","A","P","D"/
+ logical lprint,LaTeX
+ dimension blower(3,3,maxlob)
+ dimension b(13)
+ character*3 lancuch,ucase
+C
+C For printing parameters after they are read set the following in the UNRES
+C C-shell script:
+C
+C setenv PRINT_PARM YES
+C
+C To print parameters in LaTeX format rather than as ASCII tables:
+C
+C setenv LATEX YES
+C
+ call getenv_loc("PRINT_PARM",lancuch)
+ lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+ call getenv_loc("LATEX",lancuch)
+ LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+C
+ dwa16=2.0d0**(1.0d0/6.0d0)
+ itypro=20
+C Assign virtual-bond length
+ vbl=3.8D0
+ vblinv=1.0D0/vbl
+ vblinv2=vblinv*vblinv
+c
+c Read the virtual-bond parameters, masses, and moments of inertia
+c and Stokes' radii of the peptide group and side chains
+c
+#ifdef CRYST_BOND
+ read (ibond,*) vbldp0,akp,mp,ip,pstok
+ do i=1,ntyp
+ nbondterm(i)=1
+ read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
+ dsc(i) = vbldsc0(1,i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ enddo
+#else
+ read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+ do i=1,ntyp
+ read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
+ & j=1,nbondterm(i)),msc(i),isc(i),restok(i)
+ dsc(i) = vbldsc0(1,i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ enddo
+#endif
+ if (lprint) then
+ write(iout,'(/a/)')"Dynamic constants of the interaction sites:"
+ write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass',
+ & 'inertia','Pstok'
+ write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok
+ do i=1,ntyp
+ write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
+ & vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i)
+ do j=2,nbondterm(i)
+ write (iout,'(13x,3f10.5)')
+ & vbldsc0(j,i),aksc(j,i),abond0(j,i)
+ enddo
+ enddo
+ endif
+#ifdef CRYST_THETA
+C
+C Read the parameters of the probability distribution/energy expression
+C of the virtual-bond valence angles theta
+C
+ do i=1,ntyp
+ read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
+ & (bthet(j,i),j=1,2)
+ read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
+ read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+ sigc0(i)=sigc0(i)**2
+ enddo
+ close (ithep)
+ if (lprint) then
+ if (.not.LaTeX) then
+ write (iout,'(a)')
+ & 'Parameters of the virtual-bond valence angles:'
+ write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
+ & ' ATHETA0 ',' A1 ',' A2 ',
+ & ' B1 ',' B2 '
+ do i=1,ntyp
+ write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
+ & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the expression for sigma(theta_c):',
+ & ' ALPH0 ',' ALPH1 ',' ALPH2 ',
+ & ' ALPH3 ',' SIGMA0C '
+ do i=1,ntyp
+ write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
+ & (polthet(j,i),j=0,3),sigc0(i)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the second gaussian:',
+ & ' THETA0 ',' SIGMA0 ',' G1 ',
+ & ' G2 ',' G3 '
+ do i=1,ntyp
+ write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
+ & sig0(i),(gthet(j,i),j=1,3)
+ enddo
+ else
+ write (iout,'(a)')
+ & 'Parameters of the virtual-bond valence angles:'
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Coefficients of expansion',
+ & ' theta0 ',' a1*10^2 ',' a2*10^2 ',
+ & ' b1*10^1 ',' b2*10^1 '
+ do i=1,ntyp
+ write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
+ & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the expression for sigma(theta_c):',
+ & ' alpha0 ',' alph1 ',' alph2 ',
+ & ' alhp3 ',' sigma0c '
+ do i=1,ntyp
+ write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
+ & (polthet(j,i),j=0,3),sigc0(i)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the second gaussian:',
+ & ' theta0 ',' sigma0*10^2 ',' G1*10^-1',
+ & ' G2 ',' G3*10^1 '
+ do i=1,ntyp
+ write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
+ & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
+ enddo
+ endif
+ endif
+#else
+C
+C Read the parameters of Utheta determined from ab initio surfaces
+C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
+C
+ read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
+ & ntheterm3,nsingle,ndouble
+ nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
+ read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
+ do i=1,maxthetyp
+ do j=1,maxthetyp
+ do k=1,maxthetyp
+ aa0thet(i,j,k)=0.0d0
+ do l=1,ntheterm
+ aathet(l,i,j,k)=0.0d0
+ enddo
+ do l=1,ntheterm2
+ do m=1,nsingle
+ bbthet(m,l,i,j,k)=0.0d0
+ ccthet(m,l,i,j,k)=0.0d0
+ ddthet(m,l,i,j,k)=0.0d0
+ eethet(m,l,i,j,k)=0.0d0
+ enddo
+ enddo
+ do l=1,ntheterm3
+ do m=1,ndouble
+ do mm=1,ndouble
+ ffthet(mm,m,l,i,j,k)=0.0d0
+ ggthet(mm,m,l,i,j,k)=0.0d0
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ do i=1,nthetyp
+ do j=1,nthetyp
+ do k=1,nthetyp
+ read (ithep,'(3a)',end=111,err=111) res1,res2,res3
+ read (ithep,*,end=111,err=111) aa0thet(i,j,k)
+ read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
+ read (ithep,*,end=111,err=111)
+ & ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
+ & (ccthet(lll,ll,i,j,k),lll=1,nsingle),
+ & (ddthet(lll,ll,i,j,k),lll=1,nsingle),
+ & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+ read (ithep,*,end=111,err=111)
+ & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
+ & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+ & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
+ enddo
+ enddo
+ enddo
+C
+C For dummy ends assign glycine-type coefficients of theta-only terms; the
+C coefficients of theta-and-gamma-dependent terms are zero.
+C
+ do i=1,nthetyp
+ do j=1,nthetyp
+ do l=1,ntheterm
+ aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
+ aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+ enddo
+ aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
+ aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+ enddo
+ do l=1,ntheterm
+ aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+ enddo
+ aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+ enddo
+C
+C Control printout of the coefficients of virtual-bond-angle potentials
+C
+ if (lprint) then
+ write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
+ do i=1,nthetyp+1
+ do j=1,nthetyp+1
+ do k=1,nthetyp+1
+ write (iout,'(//4a)')
+ & 'Type ',onelett(i),onelett(j),onelett(k)
+ write (iout,'(//a,10x,a)') " l","a[l]"
+ write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+ write (iout,'(i2,1pe15.5)')
+ & (l,aathet(l,i,j,k),l=1,ntheterm)
+ do l=1,ntheterm2
+ write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))')
+ & "b",l,"c",l,"d",l,"e",l
+ do m=1,nsingle
+ write (iout,'(i2,4(1pe15.5))') m,
+ & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
+ & ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+ enddo
+ enddo
+ do l=1,ntheterm3
+ write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))')
+ & "f+",l,"f-",l,"g+",l,"g-",l
+ do m=2,ndouble
+ do n=1,m-1
+ write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
+ & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
+ & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ call flush(iout)
+ endif
+ write (2,*) "Start reading THETA_PDB"
+ do i=1,ntyp
+ read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
+ & (bthet(j,i),j=1,2)
+ read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+ read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+ sigc0(i)=sigc0(i)**2
+ write (2,*) "End reading THETA_PDB"
+ enddo
+ close (ithep_pdb)
+#endif
+ close(ithep)
+#ifdef CRYST_SC
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ do i=1,ntyp
+ read (irotam,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ if (i.ne.10) then
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,3
+ blower(l,k,j)=0.0D0
+ enddo
+ enddo
+ enddo
+ bsc(1,i)=0.0D0
+ read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
+ & ((blower(k,l,1),l=1,k),k=1,3)
+ do j=2,nlob(i)
+ read (irotam,*,end=112,err=112) bsc(j,i)
+ read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
+ & ((blower(k,l,j),l=1,k),k=1,3)
+ enddo
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,k
+ akl=0.0D0
+ do m=1,3
+ akl=akl+blower(k,m,j)*blower(l,m,j)
+ enddo
+ gaussc(k,l,j,i)=akl
+ gaussc(l,k,j,i)=akl
+ enddo
+ enddo
+ enddo
+ endif
+ enddo
+ close (irotam)
+ if (lprint) then
+ write (iout,'(/a)') 'Parameters of side-chain local geometry'
+ do i=1,ntyp
+ nlobi=nlob(i)
+ if (nlobi.gt.0) then
+ if (LaTeX) then
+ write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
+ & ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
+ write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
+ & 'log h',(bsc(j,i),j=1,nlobi)
+ write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
+ & 'x',((censc(k,j,i),k=1,3),j=1,nlobi)
+ do k=1,3
+ write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
+ & ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
+ enddo
+ else
+ write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
+ write (iout,'(a,f10.4,4(16x,f10.4))')
+ & 'Center ',(bsc(j,i),j=1,nlobi)
+ write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
+ & j=1,nlobi)
+ write (iout,'(a)')
+ endif
+ endif
+ enddo
+ endif
+#else
+C
+C Read scrot parameters for potentials determined from all-atom AM1 calculations
+C added by Urszula Kozlowska 07/11/2007
+C
+ do i=1,ntyp
+ read (irotam,*,end=112,err=112)
+ if (i.eq.10) then
+ read (irotam,*,end=112,err=112)
+ else
+ do j=1,65
+ read(irotam,*,end=112,err=112) sc_parmin(j,i)
+ enddo
+ endif
+ enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ do i=1,ntyp
+ read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ if (i.ne.10) then
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,3
+ blower(l,k,j)=0.0D0
+ enddo
+ enddo
+ enddo
+ bsc(1,i)=0.0D0
+ read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
+ & ((blower(k,l,1),l=1,k),k=1,3)
+ do j=2,nlob(i)
+ read (irotam_pdb,*,end=112,err=112) bsc(j,i)
+ read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
+ & ((blower(k,l,j),l=1,k),k=1,3)
+ enddo
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,k
+ akl=0.0D0
+ do m=1,3
+ akl=akl+blower(k,m,j)*blower(l,m,j)
+ enddo
+ gaussc(k,l,j,i)=akl
+ gaussc(l,k,j,i)=akl
+ enddo
+ enddo
+ enddo
+ endif
+ enddo
+ close (irotam_pdb)
+#endif
+ close(irotam)
+
+#ifdef CRYST_TOR
+C
+C Read torsional parameters in old format
+C
+ read (itorp,*,end=113,err=113) ntortyp,nterm_old
+ if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
+ read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+ do i=1,ntortyp
+ do j=1,ntortyp
+ read (itorp,'(a)')
+ do k=1,nterm_old
+ read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i)
+ enddo
+ enddo
+ enddo
+ close (itorp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
+ write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
+ write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
+ enddo
+ enddo
+ endif
+#else
+C
+C Read torsional parameters
+C
+ read (itorp,*,end=113,err=113) ntortyp
+ read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+c write (iout,*) 'ntortyp',ntortyp
+ do i=1,ntortyp
+ do j=1,ntortyp
+ read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+ v0ij=0.0d0
+ si=-1.0d0
+ do k=1,nterm(i,j)
+ read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
+ v0ij=v0ij+si*v1(k,i,j)
+ si=-si
+ enddo
+ do k=1,nlor(i,j)
+ read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
+ & vlor2(k,i,j),vlor3(k,i,j)
+ v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
+ enddo
+ v0(i,j)=v0ij
+ enddo
+ enddo
+ close (itorp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
+ write (iout,*) 'ityp',i,' jtyp',j
+ write (iout,*) 'Fourier constants'
+ do k=1,nterm(i,j)
+ write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ enddo
+ write (iout,*) 'Lorenz constants'
+ do k=1,nlor(i,j)
+ write (iout,'(3(1pe15.5))')
+ & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
+ enddo
+ enddo
+ enddo
+ endif
+C
+C 6/23/01 Read parameters for double torsionals
+C
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
+ read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
+ if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
+ & .or. t3.ne.onelett(k)) then
+ write (iout,*) "Error in double torsional parameter file",
+ & i,j,k,t1,t2,t3
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#endif
+ stop "Error in double torsional parameter file"
+ endif
+ read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
+ & ntermd_2(i,j,k)
+ read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
+ & ntermd_1(i,j,k))
+ read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
+ & ntermd_1(i,j,k))
+ read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
+ & ntermd_1(i,j,k))
+ read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
+ & ntermd_1(i,j,k))
+ read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
+ & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
+ & m=1,l-1),l=1,ntermd_2(i,j,k))
+ enddo
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) 'Constants for double torsionals'
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
+ write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
+ & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+ write (iout,*)
+ write (iout,*) 'Single angles:'
+ do l=1,ntermd_1(i,j,k)
+ write (iout,'(i5,2f10.5,5x,2f10.5)') l,
+ & v1c(1,l,i,j,k),v1s(1,l,i,j,k),
+ & v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+ enddo
+ write (iout,*)
+ write (iout,*) 'Pairs of angles:'
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
+ do l=1,ntermd_2(i,j,k)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ enddo
+ write (iout,*)
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
+ do l=1,ntermd_2(i,j,k)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ enddo
+ write (iout,*)
+ enddo
+ enddo
+ enddo
+ endif
+#endif
+C
+C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
+C correlation energies.
+C
+ read (isccor,*,end=119,err=119) nterm_sccor
+ do i=1,20
+ do j=1,20
+ read (isccor,'(a)')
+ do k=1,nterm_sccor
+ read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
+ & v2sccor(k,i,j)
+ enddo
+ enddo
+ enddo
+ close (isccor)
+ if (lprint) then
+ write (iout,'(/a/)') 'Torsional constants of SCCORR:'
+ do i=1,20
+ do j=1,20
+ write (iout,*) 'ityp',i,' jtyp',j
+ do k=1,nterm_sccor
+ write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ enddo
+ enddo
+ enddo
+ endif
+C
+C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
+C interaction energy of the Gly, Ala, and Pro prototypes.
+C
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) "Coefficients of the cumulants"
+ endif
+ read (ifourier,*) nloctyp
+ do i=1,nloctyp
+ read (ifourier,*,end=115,err=115)
+ read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+ if (lprint) then
+ write (iout,*) 'Type',i
+ write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+ endif
+ B1(1,i) = b(3)
+ B1(2,i) = b(5)
+c b1(1,i)=0.0d0
+c b1(2,i)=0.0d0
+ B1tilde(1,i) = b(3)
+ B1tilde(2,i) =-b(5)
+c b1tilde(1,i)=0.0d0
+c b1tilde(2,i)=0.0d0
+ B2(1,i) = b(2)
+ B2(2,i) = b(4)
+c b2(1,i)=0.0d0
+c b2(2,i)=0.0d0
+ CC(1,1,i)= b(7)
+ CC(2,2,i)=-b(7)
+ CC(2,1,i)= b(9)
+ CC(1,2,i)= b(9)
+c CC(1,1,i)=0.0d0
+c CC(2,2,i)=0.0d0
+c CC(2,1,i)=0.0d0
+c CC(1,2,i)=0.0d0
+ Ctilde(1,1,i)=b(7)
+ Ctilde(1,2,i)=b(9)
+ Ctilde(2,1,i)=-b(9)
+ Ctilde(2,2,i)=b(7)
+c Ctilde(1,1,i)=0.0d0
+c Ctilde(1,2,i)=0.0d0
+c Ctilde(2,1,i)=0.0d0
+c Ctilde(2,2,i)=0.0d0
+ DD(1,1,i)= b(6)
+ DD(2,2,i)=-b(6)
+ DD(2,1,i)= b(8)
+ DD(1,2,i)= b(8)
+c DD(1,1,i)=0.0d0
+c DD(2,2,i)=0.0d0
+c DD(2,1,i)=0.0d0
+c DD(1,2,i)=0.0d0
+ Dtilde(1,1,i)=b(6)
+ Dtilde(1,2,i)=b(8)
+ Dtilde(2,1,i)=-b(8)
+ Dtilde(2,2,i)=b(6)
+c Dtilde(1,1,i)=0.0d0
+c Dtilde(1,2,i)=0.0d0
+c Dtilde(2,1,i)=0.0d0
+c Dtilde(2,2,i)=0.0d0
+ EE(1,1,i)= b(10)+b(11)
+ EE(2,2,i)=-b(10)+b(11)
+ EE(2,1,i)= b(12)-b(13)
+ EE(1,2,i)= b(12)+b(13)
+c ee(1,1,i)=1.0d0
+c ee(2,2,i)=1.0d0
+c ee(2,1,i)=0.0d0
+c ee(1,2,i)=0.0d0
+c ee(2,1,i)=ee(1,2,i)
+ enddo
+ if (lprint) then
+ do i=1,nloctyp
+ write (iout,*) 'Type',i
+ write (iout,*) 'B1'
+ write(iout,*) B1(1,i),B1(2,i)
+ write (iout,*) 'B2'
+ write(iout,*) B2(1,i),B2(2,i)
+ write (iout,*) 'CC'
+ do j=1,2
+ write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
+ enddo
+ write(iout,*) 'DD'
+ do j=1,2
+ write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
+ enddo
+ write(iout,*) 'EE'
+ do j=1,2
+ write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+ enddo
+ enddo
+ endif
+C
+C Read electrostatic-interaction parameters
+C
+ if (lprint) then
+ write (iout,*)
+ write (iout,'(/a)') 'Electrostatic interaction constants:'
+ write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
+ & 'IT','JT','APP','BPP','AEL6','AEL3'
+ endif
+ read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
+ close (ielep)
+ do i=1,2
+ do j=1,2
+ rri=rpp(i,j)**6
+ app (i,j)=epp(i,j)*rri*rri
+ bpp (i,j)=-2.0D0*epp(i,j)*rri
+ ael6(i,j)=elpp6(i,j)*4.2D0**6
+ ael3(i,j)=elpp3(i,j)*4.2D0**3
+ if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
+ & ael6(i,j),ael3(i,j)
+ enddo
+ enddo
+C
+C Read side-chain interaction parameters.
+C
+ read (isidep,*,end=117,err=117) ipot,expon
+ if (ipot.lt.1 .or. ipot.gt.5) then
+ write (iout,'(2a)') 'Error while reading SC interaction',
+ & 'potential file - unknown potential type.'
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#endif
+ stop
+ endif
+ expon2=expon/2
+ if(me.eq.king)
+ & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
+ & ', exponents are ',expon,2*expon
+ goto (10,20,30,30,40) ipot
+C----------------------- LJ potential ---------------------------------
+ 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ & (sigma0(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJ potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,a)') 'residue','sigma'
+ write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
+ endif
+ goto 50
+C----------------------- LJK potential --------------------------------
+ 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJK potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
+ write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
+ & i=1,ntyp)
+ endif
+ goto 50
+C---------------------- GB or BP potential -----------------------------
+ 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
+ & (alp(i),i=1,ntyp)
+C For the GB potential convert sigma'**2 into chi'
+ if (ipot.eq.4) then
+ do i=1,ntyp
+ chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
+ enddo
+ endif
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the BP potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',
+ & ' chip ',' alph '
+ write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
+ & chip(i),alp(i),i=1,ntyp)
+ endif
+ goto 50
+C--------------------- GBV potential -----------------------------------
+ 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
+ & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the GBV potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',
+ & 's||/s_|_^2',' chip ',' alph '
+ write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
+ & sigii(i),chip(i),alp(i),i=1,ntyp)
+ endif
+ 50 continue
+ close (isidep)
+C-----------------------------------------------------------------------
+C Calculate the "working" parameters of SC interactions.
+ do i=2,ntyp
+ do j=1,i-1
+ eps(i,j)=eps(j,i)
+ enddo
+ enddo
+ do i=1,ntyp
+ do j=i,ntyp
+ sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
+ sigma(j,i)=sigma(i,j)
+ rs0(i,j)=dwa16*sigma(i,j)
+ rs0(j,i)=rs0(i,j)
+ enddo
+ enddo
+ if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
+ & 'Working parameters of the SC interactions:',
+ & ' a ',' b ',' augm ',' sigma ',' r0 ',
+ & ' chi1 ',' chi2 '
+ do i=1,ntyp
+ do j=i,ntyp
+ epsij=eps(i,j)
+ if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
+ rrij=sigma(i,j)
+ else
+ rrij=rr0(i)+rr0(j)
+ endif
+ r0(i,j)=rrij
+ r0(j,i)=rrij
+ rrij=rrij**expon
+ epsij=eps(i,j)
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa(i,j)=epsij*rrij*rrij
+ bb(i,j)=-sigeps*epsij*rrij
+ aa(j,i)=aa(i,j)
+ bb(j,i)=bb(i,j)
+ if (ipot.gt.2) then
+ sigt1sq=sigma0(i)**2
+ sigt2sq=sigma0(j)**2
+ sigii1=sigii(i)
+ sigii2=sigii(j)
+ ratsig1=sigt2sq/sigt1sq
+ ratsig2=1.0D0/ratsig1
+ chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
+ if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
+ rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
+ else
+ rsum_max=sigma(i,j)
+ endif
+c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
+ sigmaii(i,j)=rsum_max
+ sigmaii(j,i)=rsum_max
+c else
+c sigmaii(i,j)=r0(i,j)
+c sigmaii(j,i)=r0(i,j)
+c endif
+cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
+ if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
+ r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
+ augm(i,j)=epsij*r_augm**(2*expon)
+c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
+ augm(j,i)=augm(i,j)
+ else
+ augm(i,j)=0.0D0
+ augm(j,i)=0.0D0
+ endif
+ if (lprint) then
+ write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
+ & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+ & sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
+ endif
+ enddo
+ enddo
+#ifdef OLDSCP
+C
+C Define the SC-p interaction constants (hard-coded; old style)
+C
+ do i=1,20
+C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
+C helix formation)
+c aad(i,1)=0.3D0*4.0D0**12
+C Following line for constants currently implemented
+C "Hard" SC-p repulsion (gives correct turn spacing in helices)
+ aad(i,1)=1.5D0*4.0D0**12
+c aad(i,1)=0.17D0*5.6D0**12
+ aad(i,2)=aad(i,1)
+C "Soft" SC-p repulsion
+ bad(i,1)=0.0D0
+C Following line for constants currently implemented
+c aad(i,1)=0.3D0*4.0D0**6
+C "Hard" SC-p repulsion
+ bad(i,1)=3.0D0*4.0D0**6
+c bad(i,1)=-2.0D0*0.17D0*5.6D0**6
+ bad(i,2)=bad(i,1)
+c aad(i,1)=0.0D0
+c aad(i,2)=0.0D0
+c bad(i,1)=1228.8D0
+c bad(i,2)=1228.8D0
+ enddo
+#else
+C
+C 8/9/01 Read the SC-p interaction constants from file
+C
+ do i=1,ntyp
+ read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
+ enddo
+ do i=1,ntyp
+ aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
+ aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
+ bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
+ bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
+ enddo
+
+ if (lprint) then
+ write (iout,*) "Parameters of SC-p interactions:"
+ do i=1,20
+ write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
+ & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
+ enddo
+ endif
+#endif
+C
+C Define the constants of the disulfide bridge
+C
+ ebr=-5.50D0
+c
+c Old arbitrary potential - commented out.
+c
+c dbr= 4.20D0
+c fbr= 3.30D0
+c
+c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
+c energy surface of diethyl disulfide.
+c A. Liwo and U. Kozlowska, 11/24/03
+c
+ D0CM = 3.78d0
+ AKCM = 15.1d0
+ AKTH = 11.0d0
+ AKCT = 12.0d0
+ V1SS =-1.08d0
+ V2SS = 7.61d0
+ V3SS = 13.7d0
+c akcm=0.0d0
+c akth=0.0d0
+c akct=0.0d0
+c v1ss=0.0d0
+c v2ss=0.0d0
+c v3ss=0.0d0
+
+ if(me.eq.king) then
+ write (iout,'(/a)') "Disulfide bridge parameters:"
+ write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+ write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+ write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+ write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+ & ' v3ss:',v3ss
+ endif
+ return
+ 111 write (iout,*) "Error reading bending energy parameters."
+ goto 999
+ 112 write (iout,*) "Error reading rotamer energy parameters."
+ goto 999
+ 113 write (iout,*) "Error reading torsional energy parameters."
+ goto 999
+ 114 write (iout,*) "Error reading double torsional energy parameters."
+ goto 999
+ 115 write (iout,*)
+ & "Error reading cumulant (multibody energy) parameters."
+ goto 999
+ 116 write (iout,*) "Error reading electrostatic energy parameters."
+ goto 999
+ 117 write (iout,*) "Error reading side chain interaction parameters."
+ goto 999
+ 118 write (iout,*) "Error reading SCp interaction parameters."
+ goto 999
+ 119 write (iout,*) "Error reading SCCOR parameters"
+ 999 continue
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#endif
+ stop
+ return
+ end
+
+
+ subroutine getenv_loc(var, val)
+ character(*) var, val
+
+#ifdef WINIFL
+ character(2000) line
+ external ilen
+
+ open (196,file='env',status='old',readonly,shared)
+ iread=0
+c write(*,*)'looking for ',var
+10 read(196,*,err=11,end=11)line
+ iread=index(line,var)
+c write(*,*)iread,' ',var,' ',line
+ if (iread.eq.0) go to 10
+c write(*,*)'---> ',line
+11 continue
+ if(iread.eq.0) then
+c write(*,*)'CHUJ'
+ val=''
+ else
+ iread=iread+ilen(var)+1
+ read (line(iread:),*,err=12,end=12) val
+c write(*,*)'OK: ',var,' = ',val
+ endif
+ close(196)
+ return
+12 val=''
+ close(196)
+#elif (defined CRAY)
+ integer lennam,lenval,ierror
+c
+c getenv using a POSIX call, useful on the T3D
+c Sept 1996, comment out error check on advice of H. Pritchard
+c
+ lennam = len(var)
+ if(lennam.le.0) stop '--error calling getenv--'
+ call pxfgetenv(var,lennam,val,lenval,ierror)
+c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
+#else
+ call getenv(var,val)
+#endif
+
+ return
+ end
--- /dev/null
+ double precision function pinorm(x)
+ implicit real*8 (a-h,o-z)
+c
+c this function takes an angle (in radians) and puts it in the range of
+c -pi to +pi.
+c
+ integer n
+ include 'COMMON.GEO'
+ n = x / dwapi
+ pinorm = x - n * dwapi
+ if ( pinorm .gt. pi ) then
+ pinorm = pinorm - dwapi
+ else if ( pinorm .lt. - pi ) then
+ pinorm = pinorm + dwapi
+ end if
+ return
+ end
--- /dev/null
+ subroutine printmat(ldim,m,n,iout,key,a)
+ character*3 key(n)
+ double precision a(ldim,n)
+ do 1 i=1,n,8
+ nlim=min0(i+7,n)
+ write (iout,1000) (key(k),k=i,nlim)
+ write (iout,1020)
+ 1000 format (/5x,8(6x,a3))
+ 1020 format (/80(1h-)/)
+ do 2 j=1,n
+ write (iout,1010) key(j),(a(j,k),k=i,nlim)
+ 2 continue
+ 1 continue
+ 1010 format (a3,2x,8(f9.4))
+ return
+ end
--- /dev/null
+#if defined(AIX) || defined(AMD64)
+ real*8 function prng_next(mel)
+ implicit none
+ integer me,mel
+c
+c Calling sequence:
+c <new random number> = prng_next ( <ordinal of generator desired> )
+c <vector of random #s> = vprng ( <ordinal>, <vector>, <length> )
+c
+c This code is based on a sequential algorithm provided by Mal Kalos.
+c This version uses a single 64-bit word to store the initial seeds
+c and additive constants.
+c A 64-bit floating point number is returned.
+c
+c The array "iparam" is full-word aligned, being padded by zeros to
+c let each generator be on a subpage boundary.
+c That is, rows 1 and 2 in a given column of the array are for real,
+c rows 3-16 are bogus.
+c
+c July 12, 1993: double the number of sequences. We should have been
+c using two packets per seed, rather than four
+c October 31, 1993: merge the two arrays of seeds and constants,
+c and switch to 64-bit arithmetic.
+c June 1994: port to RS6K. Internal state is kept as 2 64-bit integers
+c The ishft function is defined only on 32-bit integers, so we will
+c shift numbers by dividing by 2**11 and then adding on 2**53-1.
+c
+c November 1994: ishift now works on 64-bit numbers (though it gives a
+c warning). Thus we go back to using it. John Zollweg also added the
+c vprng() routine to return vectors of real*8 random numbers.
+c
+ real*8 recip53
+ parameter ( recip53 = 2.0D0**(-53) )
+ integer*8 two
+ parameter ( two = 2**11)
+ integer*8 m,ishift
+c parameter ( m = 34522712143931 ) ! 11**13
+c parameter ( ishift = 9007199254740991 ) ! 2**53-1
+
+ integer nmax
+ integer*8 iparam
+ parameter(nmax=1021)
+ common/ksrprng/iparam(2,0:nmax)
+
+ integer*8 next
+
+crc g77 doesn't support integer*8 constants
+ m = dint(34522712143931.0d0)
+ ishift = dint(9007199254740991.0d0)
+ if(mel.gt.nmax) then
+ me=mod(mel,nmax)
+ else
+ me=mel
+ endif
+c RS6K porting note: ishift now takes 64-bit integers , with a warning
+ if ( 0.le.me .and. me.le.nmax ) then
+ next = iparam(1,me)*m + iparam(2,me)
+ iparam(1,me) = next
+ prng_next = recip53 * ishft( next, -11 )
+ else
+ prng_next=-1.0D0
+ endif
+
+ end
+c
+c vprng(me, rn, num) Get a vector of random numbers
+c
+ subroutine vprng(me,rn,num)
+ real*8 recip53, rn(1)
+ parameter ( recip53 = 2.0D0**(-53) )
+ integer*8 m,iparam
+c parameter ( m = 34522712143931 ) ! 11**13
+ integer nmax, num, me
+ parameter(nmax=1021)
+ common/ksrprng/iparam(2,0:nmax)
+
+ integer*8 next
+
+crc g77 doesn't support integer*8 constants
+ m = dint(34522712143931.0d0)
+
+ if ( 0.le.me .and. me.le.nmax ) then
+ do 1 i=1,num
+ next = iparam(1,me)*m + iparam(2,me)
+ iparam(1,me) = next
+ rn(i) = recip53 * ishft( next, -11 )
+ 1 continue
+ else
+ rn(1)=-1.0D0
+ endif
+ return
+ end
+
+c
+c prng_chkpnt Get the current state of a generator
+c
+c Calling sequence:
+c logical prng_chkpnt, status
+c status = prng_chkpnt (me, iseed) where
+c
+c me is the particular generator whose state is being gotten
+c seed is an 4-element integer array where the "l"-values will be saved
+c
+ logical function prng_chkpnt (me, iseed)
+ implicit none
+ integer me
+ integer*8 iseed
+
+ integer nmax
+ integer*8 iparam
+ parameter(nmax=1021)
+ common/ksrprng/iparam(2,0:nmax)
+
+ if (me .lt. 0 .or. me .gt. nmax) then
+ prng_chkpnt=.false.
+ else
+ prng_chkpnt=.true.
+ iseed=iparam(1,me)
+ endif
+ end
+c
+c prng_restart Restart generator from a saved state
+c
+c Calling sequence:
+c logical prng_restart, status
+c status = prng_restart (me, iseed) where
+c
+c me is the particular generator being restarted
+c iseed is a 8-byte integer containing the "l"-values
+c
+ logical function prng_restart (mel, iseed)
+ implicit none
+ integer me,mel
+ integer*8 iseed
+
+ integer nmax
+ integer*8 iparam
+ parameter(nmax=1021)
+ common/ksrprng/iparam(2,0:nmax)
+
+ if(mel.gt.nmax) then
+ me=mod(mel,nmax)
+ else
+ me=mel
+ endif
+ if (me .lt. 0 .or. me .gt. nmax) then
+ prng_restart=.false.
+ return
+ else
+ prng_restart=.true.
+ iparam(1,me)=iseed
+ endif
+ end
+
+ block data prngblk
+ parameter(nmax=1021)
+ integer*8 iparam
+ common/ksrprng/iparam(2,0:nmax)
+ data (iparam(1,i),iparam(2,i),i= 0, 29) /
+ + 11848219, 11848219, 11848237, 11848237, 11848241, 11848241,
+ + 11848247, 11848247, 11848253, 11848253, 11848271, 11848271,
+ + 11848297, 11848297, 11848313, 11848313, 11848339, 11848339,
+ + 11848351, 11848351, 11848357, 11848357, 11848363, 11848363,
+ + 11848367, 11848367, 11848373, 11848373, 11848379, 11848379,
+ + 11848393, 11848393, 11848433, 11848433, 11848451, 11848451,
+ + 11848469, 11848469, 11848477, 11848477, 11848489, 11848489,
+ + 11848493, 11848493, 11848513, 11848513, 11848523, 11848523,
+ + 11848531, 11848531, 11848537, 11848537, 11848553, 11848553,
+ + 11848589, 11848589, 11848591, 11848591, 11848601, 11848601 /
+ data (iparam(1,i),iparam(2,i),i= 30, 59) /
+ + 11848619, 11848619, 11848637, 11848637, 11848663, 11848663,
+ + 11848673, 11848673, 11848679, 11848679, 11848691, 11848691,
+ + 11848699, 11848699, 11848709, 11848709, 11848717, 11848717,
+ + 11848721, 11848721, 11848729, 11848729, 11848741, 11848741,
+ + 11848751, 11848751, 11848757, 11848757, 11848787, 11848787,
+ + 11848801, 11848801, 11848829, 11848829, 11848853, 11848853,
+ + 11848861, 11848861, 11848867, 11848867, 11848873, 11848873,
+ + 11848891, 11848891, 11848909, 11848909, 11848919, 11848919,
+ + 11848931, 11848931, 11848937, 11848937, 11848961, 11848961,
+ + 11848981, 11848981, 11849021, 11849021, 11849039, 11849039 /
+ data (iparam(1,i),iparam(2,i),i= 60, 89) /
+ + 11849053, 11849053, 11849059, 11849059, 11849069, 11849069,
+ + 11849077, 11849077, 11849087, 11849087, 11849093, 11849093,
+ + 11849107, 11849107, 11849111, 11849111, 11849129, 11849129,
+ + 11849137, 11849137, 11849177, 11849177, 11849183, 11849183,
+ + 11849203, 11849203, 11849231, 11849231, 11849237, 11849237,
+ + 11849239, 11849239, 11849249, 11849249, 11849251, 11849251,
+ + 11849269, 11849269, 11849273, 11849273, 11849291, 11849291,
+ + 11849297, 11849297, 11849309, 11849309, 11849339, 11849339,
+ + 11849359, 11849359, 11849363, 11849363, 11849399, 11849399,
+ + 11849401, 11849401, 11849413, 11849413, 11849417, 11849417 /
+ data (iparam(1,i),iparam(2,i),i= 90, 119) /
+ + 11849437, 11849437, 11849443, 11849443, 11849473, 11849473,
+ + 11849491, 11849491, 11849503, 11849503, 11849507, 11849507,
+ + 11849557, 11849557, 11849567, 11849567, 11849569, 11849569,
+ + 11849573, 11849573, 11849587, 11849587, 11849599, 11849599,
+ + 11849633, 11849633, 11849641, 11849641, 11849653, 11849653,
+ + 11849659, 11849659, 11849671, 11849671, 11849683, 11849683,
+ + 11849689, 11849689, 11849693, 11849693, 11849699, 11849699,
+ + 11849701, 11849701, 11849707, 11849707, 11849713, 11849713,
+ + 11849723, 11849723, 11849741, 11849741, 11849743, 11849743,
+ + 11849759, 11849759, 11849767, 11849767, 11849771, 11849771 /
+ data (iparam(1,i),iparam(2,i),i= 120, 149) /
+ + 11849791, 11849791, 11849801, 11849801, 11849809, 11849809,
+ + 11849813, 11849813, 11849869, 11849869, 11849881, 11849881,
+ + 11849891, 11849891, 11849909, 11849909, 11849923, 11849923,
+ + 11849933, 11849933, 11849947, 11849947, 11849987, 11849987,
+ + 11850001, 11850001, 11850011, 11850011, 11850019, 11850019,
+ + 11850023, 11850023, 11850031, 11850031, 11850049, 11850049,
+ + 11850061, 11850061, 11850073, 11850073, 11850077, 11850077,
+ + 11850103, 11850103, 11850109, 11850109, 11850121, 11850121,
+ + 11850127, 11850127, 11850133, 11850133, 11850149, 11850149,
+ + 11850161, 11850161, 11850169, 11850169, 11850191, 11850191 /
+ data (iparam(1,i),iparam(2,i),i= 150, 179) /
+ + 11850233, 11850233, 11850247, 11850247, 11850259, 11850259,
+ + 11850269, 11850269, 11850283, 11850283, 11850301, 11850301,
+ + 11850341, 11850341, 11850347, 11850347, 11850367, 11850367,
+ + 11850373, 11850373, 11850379, 11850379, 11850389, 11850389,
+ + 11850407, 11850407, 11850427, 11850427, 11850437, 11850437,
+ + 11850469, 11850469, 11850481, 11850481, 11850511, 11850511,
+ + 11850529, 11850529, 11850541, 11850541, 11850557, 11850557,
+ + 11850607, 11850607, 11850611, 11850611, 11850667, 11850667,
+ + 11850677, 11850677, 11850679, 11850679, 11850701, 11850701,
+ + 11850731, 11850731, 11850739, 11850739, 11850749, 11850749 /
+ data (iparam(1,i),iparam(2,i),i= 180, 209) /
+ + 11850791, 11850791, 11850803, 11850803, 11850829, 11850829,
+ + 11850833, 11850833, 11850859, 11850859, 11850877, 11850877,
+ + 11850899, 11850899, 11850907, 11850907, 11850913, 11850913,
+ + 11850919, 11850919, 11850931, 11850931, 11850941, 11850941,
+ + 11850947, 11850947, 11850953, 11850953, 11850961, 11850961,
+ + 11850983, 11850983, 11850991, 11850991, 11850997, 11850997,
+ + 11851031, 11851031, 11851033, 11851033, 11851051, 11851051,
+ + 11851061, 11851061, 11851067, 11851067, 11851093, 11851093,
+ + 11851109, 11851109, 11851123, 11851123, 11851127, 11851127,
+ + 11851139, 11851139, 11851157, 11851157, 11851163, 11851163 /
+ data (iparam(1,i),iparam(2,i),i= 210, 239) /
+ + 11851181, 11851181, 11851201, 11851201, 11851219, 11851219,
+ + 11851291, 11851291, 11851303, 11851303, 11851309, 11851309,
+ + 11851313, 11851313, 11851319, 11851319, 11851349, 11851349,
+ + 11851351, 11851351, 11851361, 11851361, 11851373, 11851373,
+ + 11851403, 11851403, 11851409, 11851409, 11851423, 11851423,
+ + 11851447, 11851447, 11851451, 11851451, 11851481, 11851481,
+ + 11851493, 11851493, 11851519, 11851519, 11851523, 11851523,
+ + 11851529, 11851529, 11851547, 11851547, 11851549, 11851549,
+ + 11851559, 11851559, 11851577, 11851577, 11851589, 11851589,
+ + 11851591, 11851591, 11851597, 11851597, 11851603, 11851603 /
+ data (iparam(1,i),iparam(2,i),i= 240, 269) /
+ + 11851607, 11851607, 11851613, 11851613, 11851621, 11851621,
+ + 11851627, 11851627, 11851639, 11851639, 11851673, 11851673,
+ + 11851681, 11851681, 11851727, 11851727, 11851753, 11851753,
+ + 11851759, 11851759, 11851787, 11851787, 11851793, 11851793,
+ + 11851799, 11851799, 11851813, 11851813, 11851841, 11851841,
+ + 11851859, 11851859, 11851867, 11851867, 11851891, 11851891,
+ + 11851909, 11851909, 11851919, 11851919, 11851927, 11851927,
+ + 11851933, 11851933, 11851949, 11851949, 11851967, 11851967,
+ + 11851997, 11851997, 11852017, 11852017, 11852051, 11852051,
+ + 11852053, 11852053, 11852059, 11852059, 11852083, 11852083 /
+ data (iparam(1,i),iparam(2,i),i= 270, 299) /
+ + 11852089, 11852089, 11852129, 11852129, 11852147, 11852147,
+ + 11852149, 11852149, 11852161, 11852161, 11852171, 11852171,
+ + 11852177, 11852177, 11852209, 11852209, 11852221, 11852221,
+ + 11852237, 11852237, 11852251, 11852251, 11852263, 11852263,
+ + 11852273, 11852273, 11852279, 11852279, 11852287, 11852287,
+ + 11852293, 11852293, 11852297, 11852297, 11852303, 11852303,
+ + 11852311, 11852311, 11852327, 11852327, 11852339, 11852339,
+ + 11852341, 11852341, 11852359, 11852359, 11852369, 11852369,
+ + 11852437, 11852437, 11852453, 11852453, 11852459, 11852459,
+ + 11852473, 11852473, 11852513, 11852513, 11852531, 11852531 /
+ data (iparam(1,i),iparam(2,i),i= 300, 329) /
+ + 11852537, 11852537, 11852539, 11852539, 11852557, 11852557,
+ + 11852573, 11852573, 11852579, 11852579, 11852591, 11852591,
+ + 11852609, 11852609, 11852611, 11852611, 11852623, 11852623,
+ + 11852641, 11852641, 11852647, 11852647, 11852657, 11852657,
+ + 11852663, 11852663, 11852717, 11852717, 11852719, 11852719,
+ + 11852741, 11852741, 11852759, 11852759, 11852767, 11852767,
+ + 11852773, 11852773, 11852803, 11852803, 11852807, 11852807,
+ + 11852809, 11852809, 11852831, 11852831, 11852833, 11852833,
+ + 11852837, 11852837, 11852857, 11852857, 11852873, 11852873,
+ + 11852879, 11852879, 11852891, 11852891, 11852917, 11852917 /
+ data (iparam(1,i),iparam(2,i),i= 330, 359) /
+ + 11852921, 11852921, 11852957, 11852957, 11852959, 11852959,
+ + 11852969, 11852969, 11852983, 11852983, 11852989, 11852989,
+ + 11853001, 11853001, 11853013, 11853013, 11853019, 11853019,
+ + 11853031, 11853031, 11853089, 11853089, 11853133, 11853133,
+ + 11853157, 11853157, 11853161, 11853161, 11853181, 11853181,
+ + 11853203, 11853203, 11853217, 11853217, 11853221, 11853221,
+ + 11853227, 11853227, 11853241, 11853241, 11853307, 11853307,
+ + 11853319, 11853319, 11853323, 11853323, 11853329, 11853329,
+ + 11853367, 11853367, 11853383, 11853383, 11853419, 11853419,
+ + 11853421, 11853421, 11853427, 11853427, 11853449, 11853449 /
+ data (iparam(1,i),iparam(2,i),i= 360, 389) /
+ + 11853451, 11853451, 11853463, 11853463, 11853529, 11853529,
+ + 11853557, 11853557, 11853571, 11853571, 11853601, 11853601,
+ + 11853613, 11853613, 11853617, 11853617, 11853629, 11853629,
+ + 11853649, 11853649, 11853659, 11853659, 11853679, 11853679,
+ + 11853689, 11853689, 11853719, 11853719, 11853731, 11853731,
+ + 11853757, 11853757, 11853761, 11853761, 11853773, 11853773,
+ + 11853791, 11853791, 11853817, 11853817, 11853839, 11853839,
+ + 11853847, 11853847, 11853857, 11853857, 11853869, 11853869,
+ + 11853883, 11853883, 11853887, 11853887, 11853889, 11853889,
+ + 11853893, 11853893, 11853899, 11853899, 11853911, 11853911 /
+ data (iparam(1,i),iparam(2,i),i= 390, 419) /
+ + 11853931, 11853931, 11853943, 11853943, 11853979, 11853979,
+ + 11853991, 11853991, 11854001, 11854001, 11854009, 11854009,
+ + 11854019, 11854019, 11854057, 11854057, 11854061, 11854061,
+ + 11854147, 11854147, 11854159, 11854159, 11854163, 11854163,
+ + 11854169, 11854169, 11854211, 11854211, 11854247, 11854247,
+ + 11854261, 11854261, 11854267, 11854267, 11854279, 11854279,
+ + 11854303, 11854303, 11854327, 11854327, 11854331, 11854331,
+ + 11854333, 11854333, 11854363, 11854363, 11854379, 11854379,
+ + 11854399, 11854399, 11854411, 11854411, 11854429, 11854429,
+ + 11854433, 11854433, 11854439, 11854439, 11854441, 11854441 /
+ data (iparam(1,i),iparam(2,i),i= 420, 449) /
+ + 11854463, 11854463, 11854477, 11854477, 11854489, 11854489,
+ + 11854517, 11854517, 11854519, 11854519, 11854523, 11854523,
+ + 11854529, 11854529, 11854567, 11854567, 11854571, 11854571,
+ + 11854573, 11854573, 11854603, 11854603, 11854607, 11854607,
+ + 11854681, 11854681, 11854691, 11854691, 11854709, 11854709,
+ + 11854723, 11854723, 11854757, 11854757, 11854783, 11854783,
+ + 11854793, 11854793, 11854813, 11854813, 11854847, 11854847,
+ + 11854853, 11854853, 11854873, 11854873, 11854877, 11854877,
+ + 11854883, 11854883, 11854891, 11854891, 11854897, 11854897,
+ + 11854901, 11854901, 11854919, 11854919, 11854937, 11854937 /
+ data (iparam(1,i),iparam(2,i),i= 450, 479) /
+ + 11854961, 11854961, 11854963, 11854963, 11854979, 11854979,
+ + 11855003, 11855003, 11855017, 11855017, 11855023, 11855023,
+ + 11855029, 11855029, 11855033, 11855033, 11855111, 11855111,
+ + 11855141, 11855141, 11855147, 11855147, 11855149, 11855149,
+ + 11855159, 11855159, 11855177, 11855177, 11855203, 11855203,
+ + 11855213, 11855213, 11855219, 11855219, 11855231, 11855231,
+ + 11855267, 11855267, 11855269, 11855269, 11855303, 11855303,
+ + 11855309, 11855309, 11855321, 11855321, 11855329, 11855329,
+ + 11855339, 11855339, 11855351, 11855351, 11855353, 11855353,
+ + 11855357, 11855357, 11855359, 11855359, 11855381, 11855381 /
+ data (iparam(1,i),iparam(2,i),i= 480, 509) /
+ + 11855383, 11855383, 11855387, 11855387, 11855399, 11855399,
+ + 11855407, 11855407, 11855413, 11855413, 11855489, 11855489,
+ + 11855491, 11855491, 11855507, 11855507, 11855521, 11855521,
+ + 11855531, 11855531, 11855549, 11855549, 11855551, 11855551,
+ + 11855567, 11855567, 11855581, 11855581, 11855587, 11855587,
+ + 11855593, 11855593, 11855633, 11855633, 11855653, 11855653,
+ + 11855663, 11855663, 11855687, 11855687, 11855689, 11855689,
+ + 11855699, 11855699, 11855713, 11855713, 11855731, 11855731,
+ + 11855737, 11855737, 11855743, 11855743, 11855747, 11855747,
+ + 11855759, 11855759, 11855773, 11855773, 11855801, 11855801 /
+ data (iparam(1,i),iparam(2,i),i= 510, 539) /
+ + 11855807, 11855807, 11855813, 11855813, 11855827, 11855827,
+ + 11855839, 11855839, 11855869, 11855869, 11855881, 11855881,
+ + 11855903, 11855903, 11855911, 11855911, 11855933, 11855933,
+ + 11855959, 11855959, 11855989, 11855989, 11855993, 11855993,
+ + 11855999, 11855999, 11856001, 11856001, 11856023, 11856023,
+ + 11856049, 11856049, 11856071, 11856071, 11856101, 11856101,
+ + 11856107, 11856107, 11856113, 11856113, 11856139, 11856139,
+ + 11856151, 11856151, 11856161, 11856161, 11856179, 11856179,
+ + 11856193, 11856193, 11856199, 11856199, 11856223, 11856223,
+ + 11856239, 11856239, 11856263, 11856263, 11856269, 11856269 /
+ data (iparam(1,i),iparam(2,i),i= 540, 569) /
+ + 11856281, 11856281, 11856287, 11856287, 11856307, 11856307,
+ + 11856311, 11856311, 11856329, 11856329, 11856343, 11856343,
+ + 11856359, 11856359, 11856371, 11856371, 11856373, 11856373,
+ + 11856409, 11856409, 11856419, 11856419, 11856461, 11856461,
+ + 11856469, 11856469, 11856473, 11856473, 11856479, 11856479,
+ + 11856511, 11856511, 11856517, 11856517, 11856541, 11856541,
+ + 11856547, 11856547, 11856553, 11856553, 11856583, 11856583,
+ + 11856629, 11856629, 11856641, 11856641, 11856653, 11856653,
+ + 11856659, 11856659, 11856673, 11856673, 11856697, 11856697,
+ + 11856709, 11856709, 11856727, 11856727, 11856731, 11856731 /
+ data (iparam(1,i),iparam(2,i),i= 570, 599) /
+ + 11856763, 11856763, 11856809, 11856809, 11856811, 11856811,
+ + 11856821, 11856821, 11856841, 11856841, 11856857, 11856857,
+ + 11856877, 11856877, 11856883, 11856883, 11856899, 11856899,
+ + 11856919, 11856919, 11856947, 11856947, 11856953, 11856953,
+ + 11856979, 11856979, 11857003, 11857003, 11857033, 11857033,
+ + 11857037, 11857037, 11857039, 11857039, 11857049, 11857049,
+ + 11857061, 11857061, 11857067, 11857067, 11857073, 11857073,
+ + 11857081, 11857081, 11857091, 11857091, 11857093, 11857093,
+ + 11857099, 11857099, 11857123, 11857123, 11857127, 11857127,
+ + 11857147, 11857147, 11857151, 11857151, 11857193, 11857193 /
+ data (iparam(1,i),iparam(2,i),i= 600, 629) /
+ + 11857217, 11857217, 11857229, 11857229, 11857243, 11857243,
+ + 11857249, 11857249, 11857267, 11857267, 11857277, 11857277,
+ + 11857291, 11857291, 11857303, 11857303, 11857309, 11857309,
+ + 11857327, 11857327, 11857331, 11857331, 11857333, 11857333,
+ + 11857361, 11857361, 11857367, 11857367, 11857369, 11857369,
+ + 11857393, 11857393, 11857399, 11857399, 11857409, 11857409,
+ + 11857421, 11857421, 11857423, 11857423, 11857451, 11857451,
+ + 11857453, 11857453, 11857457, 11857457, 11857477, 11857477,
+ + 11857481, 11857481, 11857493, 11857493, 11857499, 11857499,
+ + 11857519, 11857519, 11857523, 11857523, 11857529, 11857529 /
+ data (iparam(1,i),iparam(2,i),i= 630, 659) /
+ + 11857543, 11857543, 11857561, 11857561, 11857589, 11857589,
+ + 11857591, 11857591, 11857613, 11857613, 11857621, 11857621,
+ + 11857661, 11857661, 11857667, 11857667, 11857693, 11857693,
+ + 11857697, 11857697, 11857709, 11857709, 11857711, 11857711,
+ + 11857751, 11857751, 11857753, 11857753, 11857759, 11857759,
+ + 11857763, 11857763, 11857777, 11857777, 11857787, 11857787,
+ + 11857793, 11857793, 11857801, 11857801, 11857817, 11857817,
+ + 11857819, 11857819, 11857831, 11857831, 11857837, 11857837,
+ + 11857873, 11857873, 11857877, 11857877, 11857883, 11857883,
+ + 11857889, 11857889, 11857907, 11857907, 11857913, 11857913 /
+ data (iparam(1,i),iparam(2,i),i= 660, 689) /
+ + 11857931, 11857931, 11857969, 11857969, 11857991, 11857991,
+ + 11857999, 11857999, 11858009, 11858009, 11858017, 11858017,
+ + 11858023, 11858023, 11858029, 11858029, 11858039, 11858039,
+ + 11858051, 11858051, 11858057, 11858057, 11858059, 11858059,
+ + 11858101, 11858101, 11858111, 11858111, 11858131, 11858131,
+ + 11858149, 11858149, 11858159, 11858159, 11858177, 11858177,
+ + 11858191, 11858191, 11858201, 11858201, 11858227, 11858227,
+ + 11858243, 11858243, 11858267, 11858267, 11858269, 11858269,
+ + 11858279, 11858279, 11858281, 11858281, 11858291, 11858291,
+ + 11858311, 11858311, 11858323, 11858323, 11858359, 11858359 /
+ data (iparam(1,i),iparam(2,i),i= 690, 719) /
+ + 11858377, 11858377, 11858381, 11858381, 11858387, 11858387,
+ + 11858423, 11858423, 11858443, 11858443, 11858447, 11858447,
+ + 11858479, 11858479, 11858533, 11858533, 11858543, 11858543,
+ + 11858551, 11858551, 11858557, 11858557, 11858569, 11858569,
+ + 11858573, 11858573, 11858579, 11858579, 11858597, 11858597,
+ + 11858599, 11858599, 11858629, 11858629, 11858657, 11858657,
+ + 11858659, 11858659, 11858683, 11858683, 11858701, 11858701,
+ + 11858719, 11858719, 11858723, 11858723, 11858729, 11858729,
+ + 11858747, 11858747, 11858779, 11858779, 11858783, 11858783,
+ + 11858801, 11858801, 11858807, 11858807, 11858813, 11858813 /
+ data (iparam(1,i),iparam(2,i),i= 720, 749) /
+ + 11858839, 11858839, 11858851, 11858851, 11858893, 11858893,
+ + 11858897, 11858897, 11858921, 11858921, 11858947, 11858947,
+ + 11858953, 11858953, 11858969, 11858969, 11858971, 11858971,
+ + 11858989, 11858989, 11859017, 11859017, 11859031, 11859031,
+ + 11859049, 11859049, 11859061, 11859061, 11859073, 11859073,
+ + 11859077, 11859077, 11859079, 11859079, 11859083, 11859083,
+ + 11859101, 11859101, 11859109, 11859109, 11859137, 11859137,
+ + 11859139, 11859139, 11859151, 11859151, 11859157, 11859157,
+ + 11859163, 11859163, 11859167, 11859167, 11859179, 11859179,
+ + 11859187, 11859187, 11859229, 11859229, 11859233, 11859233 /
+ data (iparam(1,i),iparam(2,i),i= 750, 779) /
+ + 11859241, 11859241, 11859247, 11859247, 11859269, 11859269,
+ + 11859293, 11859293, 11859307, 11859307, 11859311, 11859311,
+ + 11859349, 11859349, 11859359, 11859359, 11859371, 11859371,
+ + 11859377, 11859377, 11859383, 11859383, 11859427, 11859427,
+ + 11859433, 11859433, 11859451, 11859451, 11859457, 11859457,
+ + 11859461, 11859461, 11859473, 11859473, 11859481, 11859481,
+ + 11859487, 11859487, 11859493, 11859493, 11859503, 11859503,
+ + 11859509, 11859509, 11859539, 11859539, 11859541, 11859541,
+ + 11859563, 11859563, 11859569, 11859569, 11859571, 11859571,
+ + 11859583, 11859583, 11859599, 11859599, 11859611, 11859611 /
+ data (iparam(1,i),iparam(2,i),i= 780, 809) /
+ + 11859643, 11859643, 11859707, 11859707, 11859713, 11859713,
+ + 11859719, 11859719, 11859739, 11859739, 11859751, 11859751,
+ + 11859791, 11859791, 11859817, 11859817, 11859821, 11859821,
+ + 11859833, 11859833, 11859847, 11859847, 11859853, 11859853,
+ + 11859877, 11859877, 11859889, 11859889, 11859893, 11859893,
+ + 11859901, 11859901, 11859907, 11859907, 11859917, 11859917,
+ + 11859923, 11859923, 11859929, 11859929, 11859961, 11859961,
+ + 11859979, 11859979, 11859989, 11859989, 11859997, 11859997,
+ + 11860021, 11860021, 11860031, 11860031, 11860039, 11860039,
+ + 11860049, 11860049, 11860081, 11860081, 11860087, 11860087 /
+ data (iparam(1,i),iparam(2,i),i= 810, 839) /
+ + 11860097, 11860097, 11860103, 11860103, 11860109, 11860109,
+ + 11860117, 11860117, 11860133, 11860133, 11860151, 11860151,
+ + 11860171, 11860171, 11860207, 11860207, 11860223, 11860223,
+ + 11860231, 11860231, 11860243, 11860243, 11860267, 11860267,
+ + 11860301, 11860301, 11860307, 11860307, 11860327, 11860327,
+ + 11860379, 11860379, 11860397, 11860397, 11860411, 11860411,
+ + 11860469, 11860469, 11860477, 11860477, 11860483, 11860483,
+ + 11860487, 11860487, 11860489, 11860489, 11860493, 11860493,
+ + 11860517, 11860517, 11860547, 11860547, 11860567, 11860567,
+ + 11860573, 11860573, 11860613, 11860613, 11860619, 11860619 /
+ data (iparam(1,i),iparam(2,i),i= 840, 869) /
+ + 11860627, 11860627, 11860637, 11860637, 11860643, 11860643,
+ + 11860649, 11860649, 11860661, 11860661, 11860669, 11860669,
+ + 11860687, 11860687, 11860691, 11860691, 11860697, 11860697,
+ + 11860699, 11860699, 11860703, 11860703, 11860727, 11860727,
+ + 11860741, 11860741, 11860753, 11860753, 11860777, 11860777,
+ + 11860787, 11860787, 11860789, 11860789, 11860811, 11860811,
+ + 11860837, 11860837, 11860859, 11860859, 11860867, 11860867,
+ + 11860889, 11860889, 11860897, 11860897, 11860963, 11860963,
+ + 11860969, 11860969, 11860973, 11860973, 11860993, 11860993,
+ + 11861011, 11861011, 11861033, 11861033, 11861071, 11861071 /
+ data (iparam(1,i),iparam(2,i),i= 870, 899) /
+ + 11861081, 11861081, 11861089, 11861089, 11861093, 11861093,
+ + 11861099, 11861099, 11861107, 11861107, 11861131, 11861131,
+ + 11861141, 11861141, 11861159, 11861159, 11861167, 11861167,
+ + 11861191, 11861191, 11861197, 11861197, 11861207, 11861207,
+ + 11861219, 11861219, 11861221, 11861221, 11861231, 11861231,
+ + 11861237, 11861237, 11861273, 11861273, 11861293, 11861293,
+ + 11861299, 11861299, 11861303, 11861303, 11861327, 11861327,
+ + 11861351, 11861351, 11861357, 11861357, 11861363, 11861363,
+ + 11861371, 11861371, 11861401, 11861401, 11861407, 11861407,
+ + 11861411, 11861411, 11861413, 11861413, 11861429, 11861429 /
+ data (iparam(1,i),iparam(2,i),i= 900, 929) /
+ + 11861441, 11861441, 11861467, 11861467, 11861527, 11861527,
+ + 11861539, 11861539, 11861543, 11861543, 11861557, 11861557,
+ + 11861569, 11861569, 11861573, 11861573, 11861579, 11861579,
+ + 11861581, 11861581, 11861599, 11861599, 11861611, 11861611,
+ + 11861617, 11861617, 11861627, 11861627, 11861639, 11861639,
+ + 11861651, 11861651, 11861659, 11861659, 11861671, 11861671,
+ + 11861683, 11861683, 11861687, 11861687, 11861693, 11861693,
+ + 11861701, 11861701, 11861711, 11861711, 11861713, 11861713,
+ + 11861749, 11861749, 11861791, 11861791, 11861803, 11861803,
+ + 11861819, 11861819, 11861827, 11861827, 11861849, 11861849 /
+ data (iparam(1,i),iparam(2,i),i= 930, 959) /
+ + 11861873, 11861873, 11861879, 11861879, 11861887, 11861887,
+ + 11861911, 11861911, 11861917, 11861917, 11861921, 11861921,
+ + 11861923, 11861923, 11861953, 11861953, 11861959, 11861959,
+ + 11861987, 11861987, 11862007, 11862007, 11862013, 11862013,
+ + 11862029, 11862029, 11862031, 11862031, 11862049, 11862049,
+ + 11862077, 11862077, 11862083, 11862083, 11862157, 11862157,
+ + 11862167, 11862167, 11862199, 11862199, 11862203, 11862203,
+ + 11862217, 11862217, 11862223, 11862223, 11862229, 11862229,
+ + 11862233, 11862233, 11862239, 11862239, 11862241, 11862241,
+ + 11862259, 11862259, 11862269, 11862269, 11862271, 11862271 /
+ data (iparam(1,i),iparam(2,i),i= 960, 989) /
+ + 11862293, 11862293, 11862307, 11862307, 11862313, 11862313,
+ + 11862317, 11862317, 11862343, 11862343, 11862353, 11862353,
+ + 11862373, 11862373, 11862391, 11862391, 11862439, 11862439,
+ + 11862469, 11862469, 11862493, 11862493, 11862527, 11862527,
+ + 11862547, 11862547, 11862563, 11862563, 11862569, 11862569,
+ + 11862577, 11862577, 11862581, 11862581, 11862611, 11862611,
+ + 11862623, 11862623, 11862661, 11862661, 11862673, 11862673,
+ + 11862679, 11862679, 11862701, 11862701, 11862703, 11862703,
+ + 11862713, 11862713, 11862761, 11862761, 11862791, 11862791,
+ + 11862803, 11862803, 11862839, 11862839, 11862841, 11862841 /
+ data (iparam(1,i),iparam(2,i),i= 990,1019) /
+ + 11862857, 11862857, 11862869, 11862869, 11862881, 11862881,
+ + 11862911, 11862911, 11862919, 11862919, 11862959, 11862959,
+ + 11862979, 11862979, 11862989, 11862989, 11862997, 11862997,
+ + 11863021, 11863021, 11863031, 11863031, 11863037, 11863037,
+ + 11863039, 11863039, 11863057, 11863057, 11863067, 11863067,
+ + 11863073, 11863073, 11863099, 11863099, 11863109, 11863109,
+ + 11863121, 11863121, 11863123, 11863123, 11863133, 11863133,
+ + 11863151, 11863151, 11863153, 11863153, 11863171, 11863171,
+ + 11863183, 11863183, 11863207, 11863207, 11863213, 11863213,
+ + 11863237, 11863237, 11863249, 11863249, 11863253, 11863253 /
+ data (iparam(1,i),iparam(2,i),i=1020,1021) /
+ + 11863259, 11863259, 11863279, 11863279 /
+ end
+#else
+ real function prng_next(me)
+crc logical prng_restart, prng_chkpnt
+c
+c Calling sequence:
+c <new random number> = prng_next ( <ordinal of generator desired> )
+c
+c This code is based on a sequential algorithm provided by Mal Kalos.
+c This version uses 4 16-bit packets, and uses a block data common
+c area for the initial seeds and constants. A 64-bit floating point
+c number is returned.
+c
+c The arrays "l" and "n" are full-word aligned, being padded by zeros
+c That is, rows 1-4 in a given column are for real, rows 5-16 are bogus
+c
+c July 12, 1993: double the number of sequences. We should have been
+c using two packets per seed, rather than four
+c
+ real tpm12
+ integer iseed(4)
+ parameter(tpm12 = 1.d0/65536.d0)
+ parameter(nmax=1021)
+c external prngblk
+ common/ksrprng/l(16,0:nmax),n(16,0:nmax)
+c*ksr*subpage /ksrprng/
+ data m1,m2,m3,m4 / 0, 8037, 61950, 30779/
+ if (me .lt. 0 .or. me .gt. nmax) then
+ prng_next=-1.0
+ return
+ endif
+ l1=l(1,me)
+ l2=l(2,me)
+ l3=l(3,me)
+ l4=l(4,me)
+ i1=l1*m4+l2*m3+l3*m2+l4*m1 + n(1,me)
+ i2=l2*m4+l3*m3+l4*m2 + n(2,me)
+ i3=l3*m4+l4*m3 + n(3,me)
+ i4=l4*m4 + n(4,me)
+ l4=and(i4,65535)
+ i3=i3+ishft(i4,-16)
+ l3=and(i3,65535)
+ i2=i2+ishft(i3,-16)
+ l2=and(i2,65535)
+ l1=and(i1+ishft(i2,-16),65535)
+ prng_next=tpm12*(l1+tpm12*(l2+tpm12*(l3+tpm12*l4)))
+ l(1,me)=l1
+ l(2,me)=l2
+ l(3,me)=l3
+ l(4,me)=l4
+ return
+ end
+c
+c prng_chkpnt Get the current state of a generator
+c
+c Calling sequence:
+c logical prng_chkpnt, status
+c status = prng_chkpnt (me, iseed) where
+c
+c me is the particular generator whose state is being gotten
+c seed is an 4-element integer array where the "l"-values will be saved
+c
+crc entry prng_chkpnt (me, iseed)
+ logical function prng_chkpnt (me, iseed)
+ integer iseed(4)
+ parameter(nmax=1021)
+ common/ksrprng/l(16,0:nmax),n(16,0:nmax)
+ if (me .lt. 0 .or. me .gt. nmax) then
+ prng_chkpnt=.false.
+ else
+ prng_chkpnt=.true.
+ iseed(1)=l(1,me)
+ iseed(2)=l(2,me)
+ iseed(3)=l(3,me)
+ iseed(4)=l(4,me)
+ endif
+ return
+ end
+c
+c prng_restart Restart generator from a saved state
+c
+c Calling sequence:
+c logical prng_restart, status
+c status = prng_restart (me, iseed) where
+c
+c me is the particular generator being restarted
+c seed is an 4-element integer array containing the "l"-values
+c
+crc entry prng_restart (me, iseed)
+ logical function prng_restart (me, iseed)
+ integer iseed(4)
+ parameter(nmax=1021)
+ common/ksrprng/l(16,0:nmax),n(16,0:nmax)
+ if (me .lt. 0 .or. me .gt. nmax) then
+ prng_restart=.false.
+ return
+ else
+ prng_restart=.true.
+ l(1,me)=iseed(1)
+ l(2,me)=iseed(2)
+ l(3,me)=iseed(3)
+ l(4,me)=iseed(4)
+ endif
+ return
+ end
+
+ block data prngblk
+c
+c Sequence of prime numbers represented as pairs of 16-bit integers
+c modulo 2**16, obtained from Mal Kalos August 28, 1992. Only 98
+c continuation cards are allowed by ksr Fortran, so several DATA
+c statements are used to initialize 1022 generators.
+c
+c @cornell university, 1992
+c
+ parameter(nmax=1021,nmax1=2*nmax+2)
+ common/ksrprng/l(16,0:nmax),n(16,0:nmax)
+c*ksr*subpage /ksrprng/
+
+c High order quads in arrays "l" and "n" are initialized to zero : rows 1-2
+c Rows 5-16 remain uninitialized. They are just pads, never used.
+ DATA ((l(i,j),i=1,2),j=0,nmax)/nmax1*0.0/
+ DATA ((n(i,j),i=1,2),j=0,nmax)/nmax1*0.0/
+
+c The rest of array "l" and "n" are initialized to a 20-bit seed
+ DATA ((l(i,j),i=3,4),j=0,489)/
+ .180, 51739,180, 51757,180, 51761,180, 51767,180,51773,
+ .180, 51791,180, 51817,180, 51833,180, 51859,180, 51871,
+ .180, 51877,180, 51883,180, 51887,180, 51893,180, 51899,
+ .180, 51913,180, 51953,180, 51971,180, 51989,180, 51997,
+ .180, 52009,180, 52013,180, 52033,180, 52043,180, 52051,
+ .180, 52057,180, 52073,180, 52109,180, 52111,180, 52121,
+ .180, 52139,180, 52157,180, 52183,180, 52193,180, 52199,
+ .180, 52211,180, 52219,180, 52229,180, 52237,180, 52241,
+ .180, 52249,180, 52261,180, 52271,180, 52277,180, 52307,
+ .180, 52321,180, 52349,180, 52373,180, 52381,180, 52387,
+ .180, 52393,180, 52411,180, 52429,180, 52439,180, 52451,
+ .180, 52457,180, 52481,180, 52501,180, 52541,180, 52559,
+ .180, 52573,180, 52579,180, 52589,180, 52597,180, 52607,
+ .180, 52613,180, 52627,180, 52631,180, 52649,180, 52657,
+ .180, 52697,180, 52703,180, 52723,180, 52751,180, 52757,
+ .180, 52759,180, 52769,180, 52771,180, 52789,180, 52793,
+ .180, 52811,180, 52817,180, 52829,180, 52859,180, 52879,
+ .180, 52883,180, 52919,180, 52921,180, 52933,180, 52937,
+ .180, 52957,180, 52963,180, 52993,180, 53011,180, 53023,
+ .180, 53027,180, 53077,180, 53087,180, 53089,180, 53093,
+ .180, 53107,180, 53119,180, 53153,180, 53161,180, 53173,
+ .180, 53179,180, 53191,180, 53203,180, 53209,180, 53213,
+ .180, 53219,180, 53221,180, 53227,180, 53233,180, 53243,
+ .180, 53261,180, 53263,180, 53279,180, 53287,180, 53291,
+ .180, 53311,180, 53321,180, 53329,180, 53333,180, 53389,
+ .180, 53401,180, 53411,180, 53429,180, 53443,180, 53453,
+ .180, 53467,180, 53507,180, 53521,180, 53531,180, 53539,
+ .180, 53543,180, 53551,180, 53569,180, 53581,180, 53593,
+ .180, 53597,180, 53623,180, 53629,180, 53641,180, 53647,
+ .180, 53653,180, 53669,180, 53681,180, 53689,180, 53711,
+ .180, 53753,180, 53767,180, 53779,180, 53789,180, 53803,
+ .180, 53821,180, 53861,180, 53867,180, 53887,180, 53893,
+ .180, 53899,180, 53909,180, 53927,180, 53947,180, 53957,
+ .180, 53989,180, 54001,180, 54031,180, 54049,180, 54061,
+ .180, 54077,180, 54127,180, 54131,180, 54187,180, 54197,
+ .180, 54199,180, 54221,180, 54251,180, 54259,180, 54269,
+ .180, 54311,180, 54323,180, 54349,180, 54353,180, 54379,
+ .180, 54397,180, 54419,180, 54427,180, 54433,180, 54439,
+ .180, 54451,180, 54461,180, 54467,180, 54473,180, 54481,
+ .180, 54503,180, 54511,180, 54517,180, 54551,180, 54553,
+ .180, 54571,180, 54581,180, 54587,180, 54613,180, 54629,
+ .180, 54643,180, 54647,180, 54659,180, 54677,180, 54683,
+ .180, 54701,180, 54721,180, 54739,180, 54811,180, 54823,
+ .180, 54829,180, 54833,180, 54839,180, 54869,180, 54871,
+ .180, 54881,180, 54893,180, 54923,180, 54929,180, 54943,
+ .180, 54967,180, 54971,180, 55001,180, 55013,180, 55039,
+ .180, 55043,180, 55049,180, 55067,180, 55069,180, 55079,
+ .180, 55097,180, 55109,180, 55111,180, 55117,180, 55123,
+ .180, 55127,180, 55133,180, 55141,180, 55147,180, 55159,
+ .180, 55193,180, 55201,180, 55247,180, 55273,180, 55279,
+ .180, 55307,180, 55313,180, 55319,180, 55333,180, 55361,
+ .180, 55379,180, 55387,180, 55411,180, 55429,180, 55439,
+ .180, 55447,180, 55453,180, 55469,180, 55487,180, 55517,
+ .180, 55537,180, 55571,180, 55573,180, 55579,180, 55603,
+ .180, 55609,180, 55649,180, 55667,180, 55669,180, 55681,
+ .180, 55691,180, 55697,180, 55729,180, 55741,180, 55757,
+ .180, 55771,180, 55783,180, 55793,180, 55799,180, 55807,
+ .180, 55813,180, 55817,180, 55823,180, 55831,180, 55847,
+ .180, 55859,180, 55861,180, 55879,180, 55889,180, 55957,
+ .180, 55973,180, 55979,180, 55993,180, 56033,180, 56051,
+ .180, 56057,180, 56059,180, 56077,180, 56093,180, 56099,
+ .180, 56111,180, 56129,180, 56131,180, 56143,180, 56161,
+ .180, 56167,180, 56177,180, 56183,180, 56237,180, 56239,
+ .180, 56261,180, 56279,180, 56287,180, 56293,180, 56323,
+ .180, 56327,180, 56329,180, 56351,180, 56353,180, 56357,
+ .180, 56377,180, 56393,180, 56399,180, 56411,180, 56437,
+ .180, 56441,180, 56477,180, 56479,180, 56489,180, 56503,
+ .180, 56509,180, 56521,180, 56533,180, 56539,180, 56551,
+ .180, 56609,180, 56653,180, 56677,180, 56681,180, 56701,
+ .180, 56723,180, 56737,180, 56741,180, 56747,180, 56761,
+ .180, 56827,180, 56839,180, 56843,180, 56849,180, 56887,
+ .180, 56903,180, 56939,180, 56941,180, 56947,180, 56969,
+ .180, 56971,180, 56983,180, 57049,180, 57077,180, 57091,
+ .180, 57121,180, 57133,180, 57137,180, 57149,180, 57169,
+ .180, 57179,180, 57199,180, 57209,180, 57239,180, 57251,
+ .180, 57277,180, 57281,180, 57293,180, 57311,180, 57337,
+ .180, 57359,180, 57367,180, 57377,180, 57389,180, 57403,
+ .180, 57407,180, 57409,180, 57413,180, 57419,180, 57431,
+ .180, 57451,180, 57463,180, 57499,180, 57511,180, 57521,
+ .180, 57529,180, 57539,180, 57577,180, 57581,180, 57667,
+ .180, 57679,180, 57683,180, 57689,180, 57731,180, 57767,
+ .180, 57781,180, 57787,180, 57799,180, 57823,180, 57847,
+ .180, 57851,180, 57853,180, 57883,180, 57899,180, 57919,
+ .180, 57931,180, 57949,180, 57953,180, 57959,180, 57961,
+ .180, 57983,180, 57997,180, 58009,180, 58037,180, 58039,
+ .180, 58043,180, 58049,180, 58087,180, 58091,180, 58093,
+ .180, 58123,180, 58127,180, 58201,180, 58211,180, 58229,
+ .180, 58243,180, 58277,180, 58303,180, 58313,180, 58333,
+ .180, 58367,180, 58373,180, 58393,180, 58397,180, 58403,
+ .180, 58411,180, 58417,180, 58421,180, 58439,180, 58457,
+ .180, 58481,180, 58483,180, 58499,180, 58523,180, 58537,
+ .180, 58543,180, 58549,180, 58553,180, 58631,180, 58661,
+ .180, 58667,180, 58669,180, 58679,180, 58697,180, 58723,
+ .180, 58733,180, 58739,180, 58751,180, 58787,180, 58789,
+ .180, 58823,180, 58829,180, 58841,180, 58849,180, 58859,
+ .180, 58871,180, 58873,180, 58877,180, 58879,180, 58901,
+ .180, 58903,180, 58907,180, 58919,180, 58927,180, 58933,
+ .180, 59009,180, 59011,180, 59027,180, 59041,180, 59051/
+ DATA ((l(i,j),i=3,4),j=490,979)/
+ .180, 59069,180, 59071,180, 59087,180, 59101,180, 59107,
+ .180, 59113,180, 59153,180, 59173,180, 59183,180, 59207,
+ .180, 59209,180, 59219,180, 59233,180, 59251,180, 59257,
+ .180, 59263,180, 59267,180, 59279,180, 59293,180, 59321,
+ .180, 59327,180, 59333,180, 59347,180, 59359,180, 59389,
+ .180, 59401,180, 59423,180, 59431,180, 59453,180, 59479,
+ .180, 59509,180, 59513,180, 59519,180, 59521,180, 59543,
+ .180, 59569,180, 59591,180, 59621,180, 59627,180, 59633,
+ .180, 59659,180, 59671,180, 59681,180, 59699,180, 59713,
+ .180, 59719,180, 59743,180, 59759,180, 59783,180, 59789,
+ .180, 59801,180, 59807,180, 59827,180, 59831,180, 59849,
+ .180, 59863,180, 59879,180, 59891,180, 59893,180, 59929,
+ .180, 59939,180, 59981,180, 59989,180, 59993,180, 59999,
+ .180, 60031,180, 60037,180, 60061,180, 60067,180, 60073,
+ .180, 60103,180, 60149,180, 60161,180, 60173,180, 60179,
+ .180, 60193,180, 60217,180, 60229,180, 60247,180, 60251,
+ .180, 60283,180, 60329,180, 60331,180, 60341,180, 60361,
+ .180, 60377,180, 60397,180, 60403,180, 60419,180, 60439,
+ .180, 60467,180, 60473,180, 60499,180, 60523,180, 60553,
+ .180, 60557,180, 60559,180, 60569,180, 60581,180, 60587,
+ .180, 60593,180, 60601,180, 60611,180, 60613,180, 60619,
+ .180, 60643,180, 60647,180, 60667,180, 60671,180, 60713,
+ .180, 60737,180, 60749,180, 60763,180, 60769,180, 60787,
+ .180, 60797,180, 60811,180, 60823,180, 60829,180, 60847,
+ .180, 60851,180, 60853,180, 60881,180, 60887,180, 60889,
+ .180, 60913,180, 60919,180, 60929,180, 60941,180, 60943,
+ .180, 60971,180, 60973,180, 60977,180, 60997,180, 61001,
+ .180, 61013,180, 61019,180, 61039,180, 61043,180, 61049,
+ .180, 61063,180, 61081,180, 61109,180, 61111,180, 61133,
+ .180, 61141,180, 61181,180, 61187,180, 61213,180, 61217,
+ .180, 61229,180, 61231,180, 61271,180, 61273,180, 61279,
+ .180, 61283,180, 61297,180, 61307,180, 61313,180, 61321,
+ .180, 61337,180, 61339,180, 61351,180, 61357,180, 61393,
+ .180, 61397,180, 61403,180, 61409,180, 61427,180, 61433,
+ .180, 61451,180, 61489,180, 61511,180, 61519,180, 61529,
+ .180, 61537,180, 61543,180, 61549,180, 61559,180, 61571,
+ .180, 61577,180, 61579,180, 61621,180, 61631,180, 61651,
+ .180, 61669,180, 61679,180, 61697,180, 61711,180, 61721,
+ .180, 61747,180, 61763,180, 61787,180, 61789,180, 61799,
+ .180, 61801,180, 61811,180, 61831,180, 61843,180, 61879,
+ .180, 61897,180, 61901,180, 61907,180, 61943,180, 61963,
+ .180, 61967,180, 61999,180, 62053,180, 62063,180, 62071,
+ .180, 62077,180, 62089,180, 62093,180, 62099,180, 62117,
+ .180, 62119,180, 62149,180, 62177,180, 62179,180, 62203,
+ .180, 62221,180, 62239,180, 62243,180, 62249,180, 62267,
+ .180, 62299,180, 62303,180, 62321,180, 62327,180, 62333,
+ .180, 62359,180, 62371,180, 62413,180, 62417,180, 62441,
+ .180, 62467,180, 62473,180, 62489,180, 62491,180, 62509,
+ .180, 62537,180, 62551,180, 62569,180, 62581,180, 62593,
+ .180, 62597,180, 62599,180, 62603,180, 62621,180, 62629,
+ .180, 62657,180, 62659,180, 62671,180, 62677,180, 62683,
+ .180, 62687,180, 62699,180, 62707,180, 62749,180, 62753,
+ .180, 62761,180, 62767,180, 62789,180, 62813,180, 62827,
+ .180, 62831,180, 62869,180, 62879,180, 62891,180, 62897,
+ .180, 62903,180, 62947,180, 62953,180, 62971,180, 62977,
+ .180, 62981,180, 62993,180, 63001,180, 63007,180, 63013,
+ .180, 63023,180, 63029,180, 63059,180, 63061,180, 63083,
+ .180, 63089,180, 63091,180, 63103,180, 63119,180, 63131,
+ .180, 63163,180, 63227,180, 63233,180, 63239,180, 63259,
+ .180, 63271,180, 63311,180, 63337,180, 63341,180, 63353,
+ .180, 63367,180, 63373,180, 63397,180, 63409,180, 63413,
+ .180, 63421,180, 63427,180, 63437,180, 63443,180, 63449,
+ .180, 63481,180, 63499,180, 63509,180, 63517,180, 63541,
+ .180, 63551,180, 63559,180, 63569,180, 63601,180, 63607,
+ .180, 63617,180, 63623,180, 63629,180, 63637,180, 63653,
+ .180, 63671,180, 63691,180, 63727,180, 63743,180, 63751,
+ .180, 63763,180, 63787,180, 63821,180, 63827,180, 63847,
+ .180, 63899,180, 63917,180, 63931,180, 63989,180, 63997,
+ .180, 64003,180, 64007,180, 64009,180, 64013,180, 64037,
+ .180, 64067,180, 64087,180, 64093,180, 64133,180, 64139,
+ .180, 64147,180, 64157,180, 64163,180, 64169,180, 64181,
+ .180, 64189,180, 64207,180, 64211,180, 64217,180, 64219,
+ .180, 64223,180, 64247,180, 64261,180, 64273,180, 64297,
+ .180, 64307,180, 64309,180, 64331,180, 64357,180, 64379,
+ .180, 64387,180, 64409,180, 64417,180, 64483,180, 64489,
+ .180, 64493,180, 64513,180, 64531,180, 64553,180, 64591,
+ .180, 64601,180, 64609,180, 64613,180, 64619,180, 64627,
+ .180, 64651,180, 64661,180, 64679,180, 64687,180, 64711,
+ .180, 64717,180, 64727,180, 64739,180, 64741,180, 64751,
+ .180, 64757,180, 64793,180, 64813,180, 64819,180, 64823,
+ .180, 64847,180, 64871,180, 64877,180, 64883,180, 64891,
+ .180, 64921,180, 64927,180, 64931,180, 64933,180, 64949,
+ .180, 64961,180, 64987,180, 65047,180, 65059,180, 65063,
+ .180, 65077,180, 65089,180, 65093,180, 65099,180, 65101,
+ .180, 65119,180, 65131,180, 65137,180, 65147,180, 65159,
+ .180, 65171,180, 65179,180, 65191,180, 65203,180, 65207,
+ .180, 65213,180, 65221,180, 65231,180, 65233,180, 65269,
+ .180, 65311,180, 65323,180, 65339,180, 65347,180, 65369,
+ .180, 65393,180, 65399,180, 65407,180, 65431,180, 65437,
+ .180, 65441,180, 65443,180, 65473,180, 65479,180, 65507,
+ .180, 65527,180, 65533,181, 13,181, 15,181, 33,
+ .181, 61,181, 67,181, 141,181, 151,181, 183,
+ .181, 187,181, 201,181, 207,181, 213,181, 217,
+ .181, 223,181, 225,181, 243,181, 253,181, 255,
+ .181, 277,181, 291,181, 297,181, 301,181, 327,
+ .181, 337,181, 357,181, 375,181, 423,181, 453,
+ .181, 477,181, 511,181, 531,181, 547,181, 553,
+ .181, 561,181, 565,181, 595,181, 607,181, 645/
+ DATA ((l(i,j),i=3,4),j=980,nmax)/
+ .181, 657,181, 663,181, 685,181, 687,181, 697,
+ .181, 745,181, 775,181, 787,181, 823,181, 825,
+ .181, 841,181, 853,181, 865,181, 895,181, 903,
+ .181, 943,181, 963,181, 973,181, 981,181, 1005,
+ .181,1015,181,1021,181,1023,181,1041,181,1051,
+ .181, 1057,181, 1083,181, 1093,181, 1105,181, 1107,
+ .181, 1117,181, 1135,181, 1137,181, 1155,181, 1167,
+ .181, 1191,181, 1197,181, 1221,181, 1233,181, 1237,
+ .181, 1243,181, 1263/
+ DATA ((n(i,j),i=3,4),j=0,489)/
+ .180, 51739,180, 51757,180, 51761,180, 51767,180, 51773,
+ .180, 51791,180, 51817,180, 51833,180, 51859,180, 51871,
+ .180, 51877,180, 51883,180, 51887,180, 51893,180, 51899,
+ .180, 51913,180, 51953,180, 51971,180, 51989,180, 51997,
+ .180, 52009,180, 52013,180, 52033,180, 52043,180, 52051,
+ .180, 52057,180, 52073,180, 52109,180, 52111,180, 52121,
+ .180, 52139,180, 52157,180, 52183,180, 52193,180, 52199,
+ .180, 52211,180, 52219,180, 52229,180, 52237,180, 52241,
+ .180, 52249,180, 52261,180, 52271,180, 52277,180, 52307,
+ .180, 52321,180, 52349,180, 52373,180, 52381,180, 52387,
+ .180, 52393,180, 52411,180, 52429,180, 52439,180, 52451,
+ .180, 52457,180, 52481,180, 52501,180, 52541,180, 52559,
+ .180, 52573,180, 52579,180, 52589,180, 52597,180, 52607,
+ .180, 52613,180, 52627,180, 52631,180, 52649,180, 52657,
+ .180, 52697,180, 52703,180, 52723,180, 52751,180, 52757,
+ .180, 52759,180, 52769,180, 52771,180, 52789,180, 52793,
+ .180, 52811,180, 52817,180, 52829,180, 52859,180, 52879,
+ .180, 52883,180, 52919,180, 52921,180, 52933,180, 52937,
+ .180, 52957,180, 52963,180, 52993,180, 53011,180, 53023,
+ .180, 53027,180, 53077,180, 53087,180, 53089,180, 53093,
+ .180, 53107,180, 53119,180, 53153,180, 53161,180, 53173,
+ .180, 53179,180, 53191,180, 53203,180, 53209,180, 53213,
+ .180, 53219,180, 53221,180, 53227,180, 53233,180, 53243,
+ .180, 53261,180, 53263,180, 53279,180, 53287,180, 53291,
+ .180, 53311,180, 53321,180, 53329,180, 53333,180, 53389,
+ .180, 53401,180, 53411,180, 53429,180, 53443,180, 53453,
+ .180, 53467,180, 53507,180, 53521,180, 53531,180, 53539,
+ .180, 53543,180, 53551,180, 53569,180, 53581,180, 53593,
+ .180, 53597,180, 53623,180, 53629,180, 53641,180, 53647,
+ .180, 53653,180, 53669,180, 53681,180, 53689,180, 53711,
+ .180, 53753,180, 53767,180, 53779,180, 53789,180, 53803,
+ .180, 53821,180, 53861,180, 53867,180, 53887,180, 53893,
+ .180, 53899,180, 53909,180, 53927,180, 53947,180, 53957,
+ .180, 53989,180, 54001,180, 54031,180, 54049,180, 54061,
+ .180, 54077,180, 54127,180, 54131,180, 54187,180, 54197,
+ .180, 54199,180, 54221,180, 54251,180, 54259,180, 54269,
+ .180, 54311,180, 54323,180, 54349,180, 54353,180, 54379,
+ .180, 54397,180, 54419,180, 54427,180, 54433,180, 54439,
+ .180, 54451,180, 54461,180, 54467,180, 54473,180, 54481,
+ .180, 54503,180, 54511,180, 54517,180, 54551,180, 54553,
+ .180, 54571,180, 54581,180, 54587,180, 54613,180, 54629,
+ .180, 54643,180, 54647,180, 54659,180, 54677,180, 54683,
+ .180, 54701,180, 54721,180, 54739,180, 54811,180, 54823,
+ .180, 54829,180, 54833,180, 54839,180, 54869,180, 54871,
+ .180, 54881,180, 54893,180, 54923,180, 54929,180, 54943,
+ .180, 54967,180, 54971,180, 55001,180, 55013,180, 55039,
+ .180, 55043,180, 55049,180, 55067,180, 55069,180, 55079,
+ .180, 55097,180, 55109,180, 55111,180, 55117,180, 55123,
+ .180, 55127,180, 55133,180, 55141,180, 55147,180, 55159,
+ .180, 55193,180, 55201,180, 55247,180, 55273,180, 55279,
+ .180, 55307,180, 55313,180, 55319,180, 55333,180, 55361,
+ .180, 55379,180, 55387,180, 55411,180, 55429,180, 55439,
+ .180, 55447,180, 55453,180, 55469,180, 55487,180, 55517,
+ .180, 55537,180, 55571,180, 55573,180, 55579,180, 55603,
+ .180, 55609,180, 55649,180, 55667,180, 55669,180, 55681,
+ .180, 55691,180, 55697,180, 55729,180, 55741,180, 55757,
+ .180, 55771,180, 55783,180, 55793,180, 55799,180, 55807,
+ .180, 55813,180, 55817,180, 55823,180, 55831,180, 55847,
+ .180, 55859,180, 55861,180, 55879,180, 55889,180, 55957,
+ .180, 55973,180, 55979,180, 55993,180, 56033,180, 56051,
+ .180, 56057,180, 56059,180, 56077,180, 56093,180, 56099,
+ .180, 56111,180, 56129,180, 56131,180, 56143,180, 56161,
+ .180, 56167,180, 56177,180, 56183,180, 56237,180, 56239,
+ .180, 56261,180, 56279,180, 56287,180, 56293,180, 56323,
+ .180, 56327,180, 56329,180, 56351,180, 56353,180, 56357,
+ .180, 56377,180, 56393,180, 56399,180, 56411,180, 56437,
+ .180, 56441,180, 56477,180, 56479,180, 56489,180, 56503,
+ .180, 56509,180, 56521,180, 56533,180, 56539,180, 56551,
+ .180, 56609,180, 56653,180, 56677,180, 56681,180, 56701,
+ .180, 56723,180, 56737,180, 56741,180, 56747,180, 56761,
+ .180, 56827,180, 56839,180, 56843,180, 56849,180, 56887,
+ .180, 56903,180, 56939,180, 56941,180, 56947,180, 56969,
+ .180, 56971,180, 56983,180, 57049,180, 57077,180, 57091,
+ .180, 57121,180, 57133,180, 57137,180, 57149,180, 57169,
+ .180, 57179,180, 57199,180, 57209,180, 57239,180, 57251,
+ .180, 57277,180, 57281,180, 57293,180, 57311,180, 57337,
+ .180, 57359,180, 57367,180, 57377,180, 57389,180, 57403,
+ .180, 57407,180, 57409,180, 57413,180, 57419,180, 57431,
+ .180, 57451,180, 57463,180, 57499,180, 57511,180, 57521,
+ .180, 57529,180, 57539,180, 57577,180, 57581,180, 57667,
+ .180, 57679,180, 57683,180, 57689,180, 57731,180, 57767,
+ .180, 57781,180, 57787,180, 57799,180, 57823,180, 57847,
+ .180, 57851,180, 57853,180, 57883,180, 57899,180, 57919,
+ .180, 57931,180, 57949,180, 57953,180, 57959,180, 57961,
+ .180, 57983,180, 57997,180, 58009,180, 58037,180, 58039,
+ .180, 58043,180, 58049,180, 58087,180, 58091,180, 58093,
+ .180, 58123,180, 58127,180, 58201,180, 58211,180, 58229,
+ .180, 58243,180, 58277,180, 58303,180, 58313,180, 58333,
+ .180, 58367,180, 58373,180, 58393,180, 58397,180, 58403,
+ .180, 58411,180, 58417,180, 58421,180, 58439,180, 58457,
+ .180, 58481,180, 58483,180, 58499,180, 58523,180, 58537,
+ .180, 58543,180, 58549,180, 58553,180, 58631,180, 58661,
+ .180, 58667,180, 58669,180, 58679,180, 58697,180, 58723,
+ .180, 58733,180, 58739,180, 58751,180, 58787,180, 58789,
+ .180, 58823,180, 58829,180, 58841,180, 58849,180, 58859,
+ .180, 58871,180, 58873,180, 58877,180, 58879,180, 58901,
+ .180, 58903,180, 58907,180, 58919,180, 58927,180, 58933,
+ .180, 59009,180, 59011,180, 59027,180, 59041,180, 59051/
+ DATA ((n(i,j),i=3,4),j=490,979)/
+ .180, 59069,180, 59071,180, 59087,180, 59101,180, 59107,
+ .180, 59113,180, 59153,180, 59173,180, 59183,180, 59207,
+ .180, 59209,180, 59219,180, 59233,180, 59251,180, 59257,
+ .180, 59263,180, 59267,180, 59279,180, 59293,180, 59321,
+ .180, 59327,180, 59333,180, 59347,180, 59359,180, 59389,
+ .180, 59401,180, 59423,180, 59431,180, 59453,180, 59479,
+ .180, 59509,180, 59513,180, 59519,180, 59521,180, 59543,
+ .180, 59569,180, 59591,180, 59621,180, 59627,180, 59633,
+ .180, 59659,180, 59671,180, 59681,180, 59699,180, 59713,
+ .180, 59719,180, 59743,180, 59759,180, 59783,180, 59789,
+ .180, 59801,180, 59807,180, 59827,180, 59831,180, 59849,
+ .180, 59863,180, 59879,180, 59891,180, 59893,180, 59929,
+ .180, 59939,180, 59981,180, 59989,180, 59993,180, 59999,
+ .180, 60031,180, 60037,180, 60061,180, 60067,180, 60073,
+ .180, 60103,180, 60149,180, 60161,180, 60173,180, 60179,
+ .180, 60193,180, 60217,180, 60229,180, 60247,180, 60251,
+ .180, 60283,180, 60329,180, 60331,180, 60341,180, 60361,
+ .180, 60377,180, 60397,180, 60403,180, 60419,180, 60439,
+ .180, 60467,180, 60473,180, 60499,180, 60523,180, 60553,
+ .180, 60557,180, 60559,180, 60569,180, 60581,180, 60587,
+ .180, 60593,180, 60601,180, 60611,180, 60613,180, 60619,
+ .180, 60643,180, 60647,180, 60667,180, 60671,180, 60713,
+ .180, 60737,180, 60749,180, 60763,180, 60769,180, 60787,
+ .180, 60797,180, 60811,180, 60823,180, 60829,180, 60847,
+ .180, 60851,180, 60853,180, 60881,180, 60887,180, 60889,
+ .180, 60913,180, 60919,180, 60929,180, 60941,180, 60943,
+ .180, 60971,180, 60973,180, 60977,180, 60997,180, 61001,
+ .180, 61013,180, 61019,180, 61039,180, 61043,180, 61049,
+ .180, 61063,180, 61081,180, 61109,180, 61111,180, 61133,
+ .180, 61141,180, 61181,180, 61187,180, 61213,180, 61217,
+ .180, 61229,180, 61231,180, 61271,180, 61273,180, 61279,
+ .180, 61283,180, 61297,180, 61307,180, 61313,180, 61321,
+ .180, 61337,180, 61339,180, 61351,180, 61357,180, 61393,
+ .180, 61397,180, 61403,180, 61409,180, 61427,180, 61433,
+ .180, 61451,180, 61489,180, 61511,180, 61519,180, 61529,
+ .180, 61537,180, 61543,180, 61549,180, 61559,180, 61571,
+ .180, 61577,180, 61579,180, 61621,180, 61631,180, 61651,
+ .180, 61669,180, 61679,180, 61697,180, 61711,180, 61721,
+ .180, 61747,180, 61763,180, 61787,180, 61789,180, 61799,
+ .180, 61801,180, 61811,180, 61831,180, 61843,180, 61879,
+ .180, 61897,180, 61901,180, 61907,180, 61943,180, 61963,
+ .180, 61967,180, 61999,180, 62053,180, 62063,180, 62071,
+ .180, 62077,180, 62089,180, 62093,180, 62099,180, 62117,
+ .180, 62119,180, 62149,180, 62177,180, 62179,180, 62203,
+ .180, 62221,180, 62239,180, 62243,180, 62249,180, 62267,
+ .180, 62299,180, 62303,180, 62321,180, 62327,180, 62333,
+ .180, 62359,180, 62371,180, 62413,180, 62417,180, 62441,
+ .180, 62467,180, 62473,180, 62489,180, 62491,180, 62509,
+ .180, 62537,180, 62551,180, 62569,180, 62581,180, 62593,
+ .180, 62597,180, 62599,180, 62603,180, 62621,180, 62629,
+ .180, 62657,180, 62659,180, 62671,180, 62677,180, 62683,
+ .180, 62687,180, 62699,180, 62707,180, 62749,180, 62753,
+ .180, 62761,180, 62767,180, 62789,180, 62813,180, 62827,
+ .180, 62831,180, 62869,180, 62879,180, 62891,180, 62897,
+ .180, 62903,180, 62947,180, 62953,180, 62971,180, 62977,
+ .180, 62981,180, 62993,180, 63001,180, 63007,180, 63013,
+ .180, 63023,180, 63029,180, 63059,180, 63061,180, 63083,
+ .180, 63089,180, 63091,180, 63103,180, 63119,180, 63131,
+ .180, 63163,180, 63227,180, 63233,180, 63239,180, 63259,
+ .180, 63271,180, 63311,180, 63337,180, 63341,180, 63353,
+ .180, 63367,180, 63373,180, 63397,180, 63409,180, 63413,
+ .180, 63421,180, 63427,180, 63437,180, 63443,180, 63449,
+ .180, 63481,180, 63499,180, 63509,180, 63517,180, 63541,
+ .180, 63551,180, 63559,180, 63569,180, 63601,180, 63607,
+ .180, 63617,180, 63623,180, 63629,180, 63637,180, 63653,
+ .180, 63671,180, 63691,180, 63727,180, 63743,180, 63751,
+ .180, 63763,180, 63787,180, 63821,180, 63827,180, 63847,
+ .180, 63899,180, 63917,180, 63931,180, 63989,180, 63997,
+ .180, 64003,180, 64007,180, 64009,180, 64013,180, 64037,
+ .180, 64067,180, 64087,180, 64093,180, 64133,180, 64139,
+ .180, 64147,180, 64157,180, 64163,180, 64169,180, 64181,
+ .180, 64189,180, 64207,180, 64211,180, 64217,180, 64219,
+ .180, 64223,180, 64247,180, 64261,180, 64273,180, 64297,
+ .180, 64307,180, 64309,180, 64331,180, 64357,180, 64379,
+ .180, 64387,180, 64409,180, 64417,180, 64483,180, 64489,
+ .180, 64493,180, 64513,180, 64531,180, 64553,180, 64591,
+ .180, 64601,180, 64609,180, 64613,180, 64619,180, 64627,
+ .180, 64651,180, 64661,180, 64679,180, 64687,180, 64711,
+ .180, 64717,180, 64727,180, 64739,180, 64741,180, 64751,
+ .180, 64757,180, 64793,180, 64813,180, 64819,180, 64823,
+ .180, 64847,180, 64871,180, 64877,180, 64883,180, 64891,
+ .180, 64921,180, 64927,180, 64931,180, 64933,180, 64949,
+ .180, 64961,180, 64987,180, 65047,180, 65059,180, 65063,
+ .180, 65077,180, 65089,180, 65093,180, 65099,180, 65101,
+ .180, 65119,180, 65131,180, 65137,180, 65147,180, 65159,
+ .180, 65171,180, 65179,180, 65191,180, 65203,180, 65207,
+ .180, 65213,180, 65221,180, 65231,180, 65233,180, 65269,
+ .180, 65311,180, 65323,180, 65339,180, 65347,180, 65369,
+ .180, 65393,180, 65399,180, 65407,180, 65431,180, 65437,
+ .180, 65441,180, 65443,180, 65473,180, 65479,180, 65507,
+ .180, 65527,180, 65533,181, 13,181, 15,181, 33,
+ .181, 61,181, 67,181, 141,181, 151,181, 183,
+ .181, 187,181, 201,181, 207,181, 213,181, 217,
+ .181, 223,181, 225,181, 243,181, 253,181, 255,
+ .181, 277,181, 291,181, 297,181, 301,181, 327,
+ .181, 337,181, 357,181, 375,181, 423,181, 453,
+ .181, 477,181, 511,181, 531,181, 547,181, 553,
+ .181, 561,181, 565,181, 595,181, 607,181, 645/
+ DATA ((n(i,j),i=3,4),j=980,nmax)/
+ .181, 657,181, 663,181, 685,181, 687,181, 697,
+ .181, 745,181, 775,181, 787,181, 823,181, 825,
+ .181, 841,181, 853,181, 865,181, 895,181, 903,
+ .181, 943,181, 963,181, 973,181, 981,181, 1005,
+ .181, 1015,181, 1021,181, 1023,181, 1041,181, 1051,
+ .181, 1057,181, 1083,181, 1093,181, 1105,181, 1107,
+ .181, 1117,181, 1135,181, 1137,181, 1155,181, 1167,
+ .181, 1191,181, 1197,181, 1221,181, 1233,181, 1237,
+ .181, 1243,181, 1263/
+ end
+#endif
--- /dev/null
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ FUNCTION ran0(idum)
+ INTEGER idum,IA,IM,IQ,IR,MASK
+ REAL ran0,AM
+ PARAMETER (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836,
+ *MASK=123459876)
+ INTEGER k
+ idum=ieor(idum,MASK)
+ k=idum/IQ
+ idum=IA*(idum-k*IQ)-IR*k
+ if (idum.lt.0) idum=idum+IM
+ ran0=AM*idum
+ idum=ieor(idum,MASK)
+ return
+ END
+C (C) Copr. 1986-92 Numerical Recipes Software *11915
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ FUNCTION ran1(idum)
+ INTEGER idum,IA,IM,IQ,IR,NTAB,NDIV
+ REAL ran1,AM,EPS,RNMX
+ PARAMETER (IA=16807,IM=2147483647,AM=1./IM,IQ=127773,IR=2836,
+ *NTAB=32,NDIV=1+(IM-1)/NTAB,EPS=1.2e-7,RNMX=1.-EPS)
+ INTEGER j,k,iv(NTAB),iy
+ SAVE iv,iy
+ DATA iv /NTAB*0/, iy /0/
+ if (idum.le.0.or.iy.eq.0) then
+ idum=max(-idum,1)
+ do 11 j=NTAB+8,1,-1
+ k=idum/IQ
+ idum=IA*(idum-k*IQ)-IR*k
+ if (idum.lt.0) idum=idum+IM
+ if (j.le.NTAB) iv(j)=idum
+11 continue
+ iy=iv(1)
+ endif
+ k=idum/IQ
+ idum=IA*(idum-k*IQ)-IR*k
+ if (idum.lt.0) idum=idum+IM
+ j=1+iy/NDIV
+ iy=iv(j)
+ iv(j)=idum
+ ran1=min(AM*iy,RNMX)
+ return
+ END
+C (C) Copr. 1986-92 Numerical Recipes Software *11915
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ FUNCTION ran2(idum)
+ INTEGER idum,IM1,IM2,IMM1,IA1,IA2,IQ1,IQ2,IR1,IR2,NTAB,NDIV
+ REAL ran2,AM,EPS,RNMX
+ PARAMETER (IM1=2147483563,IM2=2147483399,AM=1./IM1,IMM1=IM1-1,
+ *IA1=40014,IA2=40692,IQ1=53668,IQ2=52774,IR1=12211,IR2=3791,
+ *NTAB=32,NDIV=1+IMM1/NTAB,EPS=1.2e-7,RNMX=1.-EPS)
+ INTEGER idum2,j,k,iv(NTAB),iy
+ SAVE iv,iy,idum2
+ DATA idum2/123456789/, iv/NTAB*0/, iy/0/
+ if (idum.le.0) then
+ idum=max(-idum,1)
+ idum2=idum
+ do 11 j=NTAB+8,1,-1
+ k=idum/IQ1
+ idum=IA1*(idum-k*IQ1)-k*IR1
+ if (idum.lt.0) idum=idum+IM1
+ if (j.le.NTAB) iv(j)=idum
+11 continue
+ iy=iv(1)
+ endif
+ k=idum/IQ1
+ idum=IA1*(idum-k*IQ1)-k*IR1
+ if (idum.lt.0) idum=idum+IM1
+ k=idum2/IQ2
+ idum2=IA2*(idum2-k*IQ2)-k*IR2
+ if (idum2.lt.0) idum2=idum2+IM2
+ j=1+iy/NDIV
+ iy=iv(j)-idum2
+ iv(j)=idum
+ if(iy.lt.1)iy=iy+IMM1
+ ran2=min(AM*iy,RNMX)
+ return
+ END
+C (C) Copr. 1986-92 Numerical Recipes Software *11915
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ FUNCTION ran3(idum)
+ INTEGER idum
+ INTEGER MBIG,MSEED,MZ
+C REAL MBIG,MSEED,MZ
+ REAL ran3,FAC
+ PARAMETER (MBIG=1000000000,MSEED=161803398,MZ=0,FAC=1./MBIG)
+C PARAMETER (MBIG=4000000.,MSEED=1618033.,MZ=0.,FAC=1./MBIG)
+ INTEGER i,iff,ii,inext,inextp,k
+ INTEGER mj,mk,ma(55)
+C REAL mj,mk,ma(55)
+ SAVE iff,inext,inextp,ma
+ DATA iff /0/
+ if(idum.lt.0.or.iff.eq.0)then
+ iff=1
+ mj=MSEED-iabs(idum)
+ mj=mod(mj,MBIG)
+ ma(55)=mj
+ mk=1
+ do 11 i=1,54
+ ii=mod(21*i,55)
+ ma(ii)=mk
+ mk=mj-mk
+ if(mk.lt.MZ)mk=mk+MBIG
+ mj=ma(ii)
+11 continue
+ do 13 k=1,4
+ do 12 i=1,55
+ ma(i)=ma(i)-ma(1+mod(i+30,55))
+ if(ma(i).lt.MZ)ma(i)=ma(i)+MBIG
+12 continue
+13 continue
+ inext=0
+ inextp=31
+ idum=1
+ endif
+ inext=inext+1
+ if(inext.eq.56)inext=1
+ inextp=inextp+1
+ if(inextp.eq.56)inextp=1
+ mj=ma(inext)-ma(inextp)
+ if(mj.lt.MZ)mj=mj+MBIG
+ ma(inext)=mj
+ ran3=mj*FAC
+ return
+ END
+C (C) Copr. 1986-92 Numerical Recipes Software *11915
+ccccccccccccccccccccccccccccccccccccccccccccccccc
--- /dev/null
+C $Date: 1994/10/04 16:19:52 $
+C $Revision: 2.1 $
+C
+C
+C See help for RANDOMV on the PSFSHARE disk to understand these
+C subroutines. This is the VS Fortran version of this code.
+C
+C
+ SUBROUTINE VRND(VEC,N)
+ INTEGER A(250)
+ COMMON /VRANDD/ A, I, I147
+ INTEGER LOOP,I,I147,VEC(N)
+ DO 23000 LOOP=1,N
+ I=I+1
+ IF(.NOT.(I.GE.251))GOTO 23002
+ I=1
+23002 CONTINUE
+ I147=I147+1
+ IF(.NOT.(I147.GE.251))GOTO 23004
+ I147=1
+23004 CONTINUE
+ A(I)=IEOR(A(I147),A(I))
+ VEC(LOOP)=A(I)
+23000 CONTINUE
+ RETURN
+ END
+C
+C
+ DOUBLE PRECISION FUNCTION RNDV(IDUM)
+ DOUBLE PRECISION RM1,RM2,R(99)
+ INTEGER IA1,IC1,M1, IA2,IC2,M2, IA3,IC3,M3, IDUM
+ SAVE
+ DATA IA1,IC1,M1/1279,351762,1664557/
+ DATA IA2,IC2,M2/2011,221592,1048583/
+ DATA IA3,IC3,M3/15551,6150,29101/
+ IF(.NOT.(IDUM.LT.0))GOTO 23006
+ IX1 = MOD(-IDUM,M1)
+ IX1 = MOD(IA1*IX1+IC1,M1)
+ IX2 = MOD(IX1,M2)
+ IX1 = MOD(IA1*IX1+IC1,M1)
+ IX3 = MOD(IX1,M3)
+ RM1 = 1./DBLE(M1)
+ RM2 = 1./DBLE(M2)
+ DO 23008 J = 1,99
+ IX1 = MOD(IA1*IX1+IC1,M1)
+ IX2 = MOD(IA2*IX2+IC2,M2)
+ R(J) = (DBLE(IX1)+DBLE(IX2)*RM2)*RM1
+23008 CONTINUE
+23006 CONTINUE
+ IX1 = MOD(IA1*IX1+IC1,M1)
+ IX2 = MOD(IA2*IX2+IC2,M2)
+ IX3 = MOD(IA3*IX3+IC3,M3)
+ J = 1+(99*IX3)/M3
+ RNDV = R(J)
+ R(J) = (DBLE(IX1)+DBLE(IX2)*RM2)*RM1
+ IDUM = IX1
+ RETURN
+ END
+C
+C
+ SUBROUTINE VRNDST(SEED)
+ INTEGER A(250),LOOP,IDUM,SEED
+ DOUBLE PRECISION RNDV
+ COMMON /VRANDD/ A, I, I147
+ I=0
+ I147=103
+ IDUM=SEED
+ DO 23010 LOOP=1,250
+ A(LOOP)=INT(RNDV(IDUM)*2147483647)
+23010 CONTINUE
+ RETURN
+ END
+C
+C
+ SUBROUTINE VRNDIN(IODEV)
+ INTEGER IODEV, A(250)
+ COMMON/VRANDD/ A, I, I147
+ READ(IODEV) A, I, I147
+ RETURN
+ END
+C
+C
+ SUBROUTINE VRNDOU(IODEV)
+C This corresponds to VRNDOUT in the APFTN64 version
+ INTEGER IODEV, A(250)
+ COMMON/VRANDD/ A, I, I147
+ WRITE(IODEV) A, I, I147
+ RETURN
+ END
+ FUNCTION RNUNF(N)
+ INTEGER IRAN1(2000)
+ DATA FCTOR /2147483647.0D0/
+C We get only one random number, here! DR 9/1/92
+ CALL VRND(IRAN1,1)
+ RNUNF= DBLE( IRAN1(1) ) / FCTOR
+C******************************
+C write(6,*) 'rnunf in rnunf = ',rnunf
+ RETURN
+ END
--- /dev/null
+ subroutine readpdb
+C Read the PDB file and convert the peptide geometry into virtual-chain
+C geometry.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.NAMES'
+ include 'COMMON.CONTROL'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.SETUP'
+ character*3 seq,atom,res
+ character*80 card
+ dimension sccor(3,20)
+ integer rescode
+ ibeg=1
+ lsecondary=.false.
+ nhfrag=0
+ nbfrag=0
+ do i=1,10000
+ read (ipdbin,'(a80)',end=10) card
+ if (card(:5).eq.'HELIX') then
+ nhfrag=nhfrag+1
+ lsecondary=.true.
+ read(card(22:25),*) hfrag(1,nhfrag)
+ read(card(34:37),*) hfrag(2,nhfrag)
+ endif
+ if (card(:5).eq.'SHEET') then
+ nbfrag=nbfrag+1
+ lsecondary=.true.
+ read(card(24:26),*) bfrag(1,nbfrag)
+ read(card(35:37),*) bfrag(2,nbfrag)
+crc----------------------------------------
+crc to be corrected !!!
+ bfrag(3,nbfrag)=bfrag(1,nbfrag)
+ bfrag(4,nbfrag)=bfrag(2,nbfrag)
+crc----------------------------------------
+ endif
+ if (card(:3).eq.'END' .or. card(:3).eq.'TER') goto 10
+C Fish out the ATOM cards.
+ if (index(card(1:4),'ATOM').gt.0) then
+ read (card(14:16),'(a3)') atom
+ if (atom.eq.'CA' .or. atom.eq.'CH3') then
+C Calculate the CM of the preceding residue.
+ if (ibeg.eq.0) then
+ if (unres_pdb) then
+ do j=1,3
+ dc(j,ires+nres)=sccor(j,iii)
+ enddo
+ else
+ call sccenter(ires,iii,sccor)
+ endif
+ endif
+C Start new residue.
+ read (card(24:26),*) ires
+ read (card(18:20),'(a3)') res
+ if (ibeg.eq.1) then
+ ishift=ires-1
+ if (res.ne.'GLY' .and. res.ne. 'ACE') then
+ ishift=ishift-1
+ itype(1)=21
+ endif
+ ibeg=0
+ endif
+ ires=ires-ishift
+ if (res.eq.'ACE') then
+ ity=10
+ else
+ itype(ires)=rescode(ires,res,0)
+ endif
+ read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
+c if(me.eq.king.or..not.out1file)
+c & write (iout,'(2i3,2x,a,3f8.3)')
+c & ires,itype(ires),res,(c(j,ires),j=1,3)
+ iii=1
+ do j=1,3
+ sccor(j,iii)=c(j,ires)
+ enddo
+ else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and.
+ & atom.ne.'N ' .and. atom.ne.'C ') then
+ iii=iii+1
+ read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3)
+ endif
+ endif
+ enddo
+ 10 if(me.eq.king.or..not.out1file)
+ & write (iout,'(a,i5)') ' Nres: ',ires
+C Calculate the CM of the last side chain.
+ if (unres_pdb) then
+ do j=1,3
+ dc(j,ires+nres)=sccor(j,iii)
+ enddo
+ else
+ call sccenter(ires,iii,sccor)
+ endif
+ nres=ires
+ nsup=nres
+ nstart_sup=1
+ if (itype(nres).ne.10) then
+ nres=nres+1
+ itype(nres)=21
+ if (unres_pdb) then
+ c(1,nres)=c(1,nres-1)+3.8d0
+ c(2,nres)=c(2,nres-1)
+ c(3,nres)=c(3,nres-1)
+ else
+ do j=1,3
+ dcj=c(j,nres-2)-c(j,nres-3)
+ c(j,nres)=c(j,nres-1)+dcj
+ c(j,2*nres)=c(j,nres)
+ enddo
+ endif
+ endif
+ do i=2,nres-1
+ do j=1,3
+ c(j,i+nres)=dc(j,i)
+ enddo
+ enddo
+ do j=1,3
+ c(j,nres+1)=c(j,1)
+ c(j,2*nres)=c(j,nres)
+ enddo
+ if (itype(1).eq.21) then
+ nsup=nsup-1
+ nstart_sup=2
+ if (unres_pdb) then
+ c(1,1)=c(1,2)-3.8d0
+ c(2,1)=c(2,2)
+ c(3,1)=c(3,2)
+ else
+ do j=1,3
+ dcj=c(j,4)-c(j,3)
+ c(j,1)=c(j,2)-dcj
+ c(j,nres+1)=c(j,1)
+ enddo
+ endif
+ endif
+C Calculate internal coordinates.
+ if(me.eq.king.or..not.out1file)then
+ write (iout,'(a)')
+ & "Backbone and SC coordinates as read from the PDB"
+ do ires=1,nres
+ write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)')
+ & ires,itype(ires),restyp(itype(ires)),(c(j,ires),j=1,3),
+ & (c(j,nres+ires),j=1,3)
+ enddo
+ endif
+ call int_from_cart(.true.,.false.)
+ call sc_loc_geom(.false.)
+ do i=1,nres
+ thetaref(i)=theta(i)
+ phiref(i)=phi(i)
+ enddo
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+c write (iout,*) i,(dc(j,i+nres),j=1,3),(dc_norm(j,i+nres),j=1,3),
+c & vbld_inv(i+nres)
+ enddo
+c call chainbuild
+C Copy the coordinates to reference coordinates
+ do i=1,2*nres
+ do j=1,3
+ cref(j,i)=c(j,i)
+ enddo
+ enddo
+
+
+ do j=1,nbfrag
+ do i=1,4
+ bfrag(i,j)=bfrag(i,j)-ishift
+ enddo
+ enddo
+
+ do j=1,nhfrag
+ do i=1,2
+ hfrag(i,j)=hfrag(i,j)-ishift
+ enddo
+ enddo
+
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine int_from_cart(lside,lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c include "mpif.h"
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.NAMES'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ character*3 seq,atom,res
+ character*80 card
+ dimension sccor(3,20)
+ integer rescode
+ logical lside,lprn
+ if(me.eq.king.or..not.out1file)then
+ if (lprn) then
+ write (iout,'(/a)')
+ & 'Internal coordinates calculated from crystal structure.'
+ if (lside) then
+ write (iout,'(8a)') ' Res ',' dvb',' Theta',
+ & ' Gamma',' Dsc_id',' Dsc',' Alpha',
+ & ' Beta '
+ else
+ write (iout,'(4a)') ' Res ',' dvb',' Theta',
+ & ' Gamma'
+ endif
+ endif
+ endif
+ do i=1,nres-1
+ iti=itype(i)
+ if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then
+ write (iout,'(a,i4)') 'Bad Cartesians for residue',i
+ctest stop
+ endif
+ vbld(i+1)=dist(i,i+1)
+ vbld_inv(i+1)=1.0d0/vbld(i+1)
+ if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1)
+ if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ enddo
+c if (unres_pdb) then
+c if (itype(1).eq.21) then
+c theta(3)=90.0d0*deg2rad
+c phi(4)=180.0d0*deg2rad
+c vbld(2)=3.8d0
+c vbld_inv(2)=1.0d0/vbld(2)
+c endif
+c if (itype(nres).eq.21) then
+c theta(nres)=90.0d0*deg2rad
+c phi(nres)=180.0d0*deg2rad
+c vbld(nres)=3.8d0
+c vbld_inv(nres)=1.0d0/vbld(2)
+c endif
+c endif
+ if (lside) then
+ do i=2,nres-1
+ do j=1,3
+ c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i)
+ & +(c(j,i+1)-c(j,i))*vbld_inv(i+1))
+ enddo
+ iti=itype(i)
+ di=dist(i,nres+i)
+ vbld(i+nres)=di
+ if (itype(i).ne.10) then
+ vbld_inv(i+nres)=1.0d0/di
+ else
+ vbld_inv(i+nres)=0.0d0
+ endif
+ if (iti.ne.10) then
+ alph(i)=alpha(nres+i,i,maxres2)
+ omeg(i)=beta(nres+i,i,maxres2,i+1)
+ endif
+ if(me.eq.king.or..not.out1file)then
+ if (lprn)
+ & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i),
+ & rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i),
+ & rad2deg*alph(i),rad2deg*omeg(i)
+ endif
+ enddo
+ else if (lprn) then
+ do i=2,nres
+ iti=itype(i)
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),
+ & rad2deg*theta(i),rad2deg*phi(i)
+ enddo
+ endif
+ return
+ end
+c-------------------------------------------------------------------------------
+ subroutine sc_loc_geom(lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+c include "mpif.h"
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.NAMES'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
+ double precision x_prime(3),y_prime(3),z_prime(3)
+ logical lprn
+ do i=1,nres-1
+ do j=1,3
+ dc_norm(j,i)=vbld_inv(i+1)*(c(j,i+1)-c(j,i))
+ enddo
+ enddo
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ do j=1,3
+ dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
+ enddo
+ else
+ do j=1,3
+ dc_norm(j,i+nres)=0.0d0
+ enddo
+ endif
+ enddo
+ do i=2,nres-1
+ costtab(i+1) =dcos(theta(i+1))
+ sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
+ cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
+ sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
+ cosfac2=0.5d0/(1.0d0+costtab(i+1))
+ cosfac=dsqrt(cosfac2)
+ sinfac2=0.5d0/(1.0d0-costtab(i+1))
+ sinfac=dsqrt(sinfac2)
+ it=itype(i)
+ if (it.ne.10) then
+c
+C Compute the axes of tghe local cartesian coordinates system; store in
+c x_prime, y_prime and z_prime
+c
+ do j=1,3
+ x_prime(j) = 0.00
+ y_prime(j) = 0.00
+ z_prime(j) = 0.00
+ enddo
+ do j = 1,3
+ x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
+ y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
+ enddo
+ call vecpr(x_prime,y_prime,z_prime)
+c
+C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
+C to local coordinate system. Store in xx, yy, zz.
+c
+ xx=0.0d0
+ yy=0.0d0
+ zz=0.0d0
+ do j = 1,3
+ xx = xx + x_prime(j)*dc_norm(j,i+nres)
+ yy = yy + y_prime(j)*dc_norm(j,i+nres)
+ zz = zz + z_prime(j)*dc_norm(j,i+nres)
+ enddo
+
+ xxref(i)=xx
+ yyref(i)=yy
+ zzref(i)=zz
+ else
+ xxref(i)=0.0d0
+ yyref(i)=0.0d0
+ zzref(i)=0.0d0
+ endif
+ enddo
+ if (lprn) then
+ do i=2,nres
+ iti=itype(i)
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i),
+ & yyref(i),zzref(i)
+ enddo
+ endif
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine sccenter(ires,nscat,sccor)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ dimension sccor(3,20)
+ do j=1,3
+ sccmj=0.0D0
+ do i=1,nscat
+ sccmj=sccmj+sccor(j,i)
+ enddo
+ dc(j,ires)=sccmj/nscat
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine bond_regular
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CALC'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CHAIN'
+ do i=1,nres-1
+ vbld(i+1)=vbl
+ vbld_inv(i+1)=1.0d0/vbld(i+1)
+ vbld(i+1+nres)=dsc(itype(i+1))
+ vbld_inv(i+1+nres)=dsc_inv(itype(i+1))
+c print *,vbld(i+1),vbld(i+1+nres)
+ enddo
+ return
+ end
+
--- /dev/null
+ subroutine readrtns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.IOUNITS'
+ logical file_exist
+C Read force-field parameters except weights
+ call parmread
+C Read job setup parameters
+ call read_control
+C Read control parameters for energy minimzation if required
+ if (minim) call read_minim
+C Read MCM control parameters if required
+c if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
+C Read MD control parameters if reqjuired
+c if (modecalc.eq.12) call read_MDpar
+C Read MREMD control parameters if required
+c if (modecalc.eq.14) then
+c call read_MDpar
+c call read_REMDpar
+c endif
+C Read MUCA control parameters if required
+c if (lmuca) call read_muca
+C Read CSA control parameters if required (from fort.40 if exists
+C otherwise from general input file)
+ if (modecalc.eq.8) then
+ inquire (file="fort.40",exist=file_exist)
+ if (.not.file_exist) call csaread
+ endif
+cfmc if (modecalc.eq.10) call mcmfread
+C Read molecule information, molecule geometry, energy-term weights, and
+C restraints if requested
+ call molread
+
+C Print restraint information
+#ifdef MPI
+ if (.not. out1file .or. me.eq.king) then
+#endif
+ if (nhpb.gt.nss)
+ &write (iout,'(a,i5,a)') "The following",nhpb-nss,
+ & " distance constraints have been imposed"
+ do i=nss+1,nhpb
+ write (iout,'(3i6,f10.5)') i-nss,ihpb(i),jhpb(i),forcon(i)
+ enddo
+#ifdef MPI
+ endif
+#endif
+c print *,"Processor",myrank," leaves READRTNS"
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine read_control
+C
+C Read contorl data
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MP
+ include 'mpif.h'
+ logical OKRandom, prng_restart
+ real*8 r1
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+c include 'COMMON.THREAD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.MCM'
+c include 'COMMON.MAP'
+ include 'COMMON.HEADER'
+c include 'COMMON.CSA'
+ include 'COMMON.CHAIN'
+c include 'COMMON.MUCA'
+c include 'COMMON.MD'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SETUP'
+ COMMON /MACHSW/ KDIAG,ICORFL,IXDR
+ character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
+ character*80 ucase
+ character*320 controlcard
+
+ nglob_csa=0
+ eglob_csa=1d99
+ nmin_csa=0
+ read (INP,'(a)') titel
+ call card_concat(controlcard)
+c out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0
+c print *,"Processor",me," fg_rank",fg_rank," out1file",out1file
+ call reada(controlcard,'SEED',seed,0.0D0)
+ call random_init(seed)
+C Set up the time limit (caution! The time must be input in minutes!)
+ read_cart=index(controlcard,'READ_CART').gt.0
+ call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+ call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
+ unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
+ call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
+ call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
+ call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0)
+ call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0)
+ call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0)
+ call reada(controlcard,'DRMS',drms,0.1D0)
+ if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc
+ write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1
+ write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max
+ write (iout,'(a,f10.1)')'DRMS = ',drms
+ write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm
+ write (iout,'(a,f10.1)') 'Time limit (min):',timlim
+ endif
+ call readi(controlcard,'NZ_START',nz_start,0)
+ call readi(controlcard,'NZ_END',nz_end,0)
+ call readi(controlcard,'IZ_SC',iz_sc,0)
+ timlim=60.0D0*timlim
+ safety = 60.0d0*safety
+ timem=timlim
+ modecalc=0
+ call reada(controlcard,"T_BATH",t_bath,300.0d0)
+ minim=(index(controlcard,'MINIMIZE').gt.0)
+ dccart=(index(controlcard,'CART').gt.0)
+ overlapsc=(index(controlcard,'OVERLAP').gt.0)
+ overlapsc=.not.overlapsc
+ searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
+ searchsc=.not.searchsc
+ sideadd=(index(controlcard,'SIDEADD').gt.0)
+ energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
+ outpdb=(index(controlcard,'PDBOUT').gt.0)
+ outmol2=(index(controlcard,'MOL2OUT').gt.0)
+ pdbref=(index(controlcard,'PDBREF').gt.0)
+ refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
+ indpdb=index(controlcard,'PDBSTART')
+ extconf=(index(controlcard,'EXTCONF').gt.0)
+ call readi(controlcard,'IPRINT',iprint,0)
+ call readi(controlcard,'MAXGEN',maxgen,10000)
+ call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
+ call readi(controlcard,"KDIAG",kdiag,0)
+ call readi(controlcard,"RESCALE_MODE",rescale_mode,0)
+ if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
+ & write (iout,*) "RESCALE_MODE",rescale_mode
+ split_ene=index(controlcard,'SPLIT_ENE').gt.0
+ if (index(controlcard,'REGULAR').gt.0.0D0) then
+ call reada(controlcard,'WEIDIS',weidis,0.1D0)
+ modecalc=1
+ refstr=.true.
+ endif
+ if (index(controlcard,'CHECKGRAD').gt.0) then
+ modecalc=5
+ if (index(controlcard,'CART').gt.0) then
+ icheckgrad=1
+ elseif (index(controlcard,'CARINT').gt.0) then
+ icheckgrad=2
+ else
+ icheckgrad=3
+ endif
+ elseif (index(controlcard,'THREAD').gt.0) then
+ modecalc=2
+ call readi(controlcard,'THREAD',nthread,0)
+ if (nthread.gt.0) then
+ call reada(controlcard,'WEIDIS',weidis,0.1D0)
+ else
+ if (fg_rank.eq.0)
+ & write (iout,'(a)')'A number has to follow the THREAD keyword.'
+ stop 'Error termination in Read_Control.'
+ endif
+ else if (index(controlcard,'MCMA').gt.0) then
+ modecalc=3
+ else if (index(controlcard,'MCEE').gt.0) then
+ modecalc=6
+ else if (index(controlcard,'MULTCONF').gt.0) then
+ modecalc=4
+ else if (index(controlcard,'MAP').gt.0) then
+ modecalc=7
+ call readi(controlcard,'MAP',nmap,0)
+ else if (index(controlcard,'CSA').gt.0) then
+ modecalc=8
+crc else if (index(controlcard,'ZSCORE').gt.0) then
+crc
+crc ZSCORE is rm from UNRES, modecalc=9 is available
+crc
+crc modecalc=9
+cfcm else if (index(controlcard,'MCMF').gt.0) then
+cfmc modecalc=10
+ else if (index(controlcard,'SOFTREG').gt.0) then
+ modecalc=11
+ else if (index(controlcard,'CHECK_BOND').gt.0) then
+ modecalc=-1
+ else if (index(controlcard,'TEST').gt.0) then
+ modecalc=-2
+ else if (index(controlcard,'MD').gt.0) then
+ modecalc=12
+ else if (index(controlcard,'RE ').gt.0) then
+ modecalc=14
+ endif
+
+ lmuca=index(controlcard,'MUCA').gt.0
+ call readi(controlcard,'MUCADYN',mucadyn,0)
+ call readi(controlcard,'MUCASMOOTH',muca_smooth,0)
+ if (lmuca .and. (me.eq.king .or. .not.out1file ))
+ & then
+ write (iout,*) 'MUCADYN=',mucadyn
+ write (iout,*) 'MUCASMOOTH=',muca_smooth
+ endif
+
+ iscode=index(controlcard,'ONE_LETTER')
+ indphi=index(controlcard,'PHI')
+ indback=index(controlcard,'BACK')
+ iranconf=index(controlcard,'RAND_CONF')
+ i2ndstr=index(controlcard,'USE_SEC_PRED')
+ gradout=index(controlcard,'GRADOUT').gt.0
+ gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
+
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(2a)') diagmeth(kdiag),
+ & ' routine used to diagonalize matrices.'
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine molread
+C
+C Read molecular data.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ integer error_msg
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+c include 'COMMON.DBASE'
+c include 'COMMON.THREAD'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.TIME1'
+ include 'COMMON.BOUNDS'
+c include 'COMMON.MD'
+c include 'COMMON.REMD'
+ include 'COMMON.SETUP'
+ character*4 sequence(maxres)
+ integer rescode
+ double precision x(maxvar)
+ character*256 pdbfile
+ character*320 weightcard
+ character*80 weightcard_t,ucase
+ dimension itype_pdb(maxres)
+ common /pizda/ itype_pdb
+ logical seq_comp,fail
+ double precision energia(0:n_ene)
+ integer ilen
+ external ilen
+C
+C Body
+C
+C Read weights of the subsequent energy terms.
+
+ call card_concat(weightcard)
+ call reada(weightcard,'WLONG',wlong,1.0D0)
+ call reada(weightcard,'WSC',wsc,wlong)
+ call reada(weightcard,'WSCP',wscp,wlong)
+ call reada(weightcard,'WELEC',welec,1.0D0)
+ call reada(weightcard,'WVDWPP',wvdwpp,welec)
+ call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
+ call reada(weightcard,'WCORR4',wcorr4,0.0D0)
+ call reada(weightcard,'WCORR5',wcorr5,0.0D0)
+ call reada(weightcard,'WCORR6',wcorr6,0.0D0)
+ call reada(weightcard,'WTURN3',wturn3,1.0D0)
+ call reada(weightcard,'WTURN4',wturn4,1.0D0)
+ call reada(weightcard,'WTURN6',wturn6,1.0D0)
+ call reada(weightcard,'WSCCOR',wsccor,1.0D0)
+ call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+ call reada(weightcard,'WBOND',wbond,1.0D0)
+ call reada(weightcard,'WTOR',wtor,1.0D0)
+ call reada(weightcard,'WTORD',wtor_d,1.0D0)
+ call reada(weightcard,'WANG',wang,1.0D0)
+ call reada(weightcard,'WSCLOC',wscloc,1.0D0)
+C Juyong
+ call reada(weightcard,'WDFAD',wdfa_dist,0.0d0)
+ call reada(weightcard,'WDFAT',wdfa_tor,0.0d0)
+ call reada(weightcard,'WDFAN',wdfa_nei,0.0d0)
+ call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
+C
+ call reada(weightcard,'SCAL14',scal14,0.4D0)
+ call reada(weightcard,'SCALSCP',scalscp,1.0d0)
+ call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
+ call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
+ call reada(weightcard,'TEMP0',temp0,300.0d0)
+ if (index(weightcard,'SOFT').gt.0) ipot=6
+C 12/1/95 Added weight for the multi-body term WCORR
+ call reada(weightcard,'WCORRH',wcorr,1.0D0)
+ if (wcorr4.gt.0.0d0) wcorr=wcorr4
+ weights(1)=wsc
+ weights(2)=wscp
+ weights(3)=welec
+ weights(4)=wcorr
+ weights(5)=wcorr5
+ weights(6)=wcorr6
+ weights(7)=wel_loc
+ weights(8)=wturn3
+ weights(9)=wturn4
+ weights(10)=wturn6
+ weights(11)=wang
+ weights(12)=wscloc
+ weights(13)=wtor
+ weights(14)=wtor_d
+ weights(15)=wstrain
+ weights(16)=wvdwpp
+ weights(17)=wbond
+ weights(18)=scal14
+ weights(21)=wsccor
+C JUYONG
+ weights(24)=wdfa_dist
+ weights(25)=wdfa_tor
+ weights(26)=wdfa_nei
+ weights(27)=wdfa_beta
+C
+
+ if(me.eq.king.or..not.out1file)
+ & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
+ & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
+ & wturn4,wturn6,
+ & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+
+ 10 format (/'Energy-term weights (unscaled):'//
+ & 'WSCC= ',f10.6,' (SC-SC)'/
+ & 'WSCP= ',f10.6,' (SC-p)'/
+ & 'WELEC= ',f10.6,' (p-p electr)'/
+ & 'WVDWPP= ',f10.6,' (p-p VDW)'/
+ & 'WBOND= ',f10.6,' (stretching)'/
+ & 'WANG= ',f10.6,' (bending)'/
+ & 'WSCLOC= ',f10.6,' (SC local)'/
+ & 'WTOR= ',f10.6,' (torsional)'/
+ & 'WTORD= ',f10.6,' (double torsional)'/
+ & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
+ & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
+ & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
+ & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
+ & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
+ & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
+ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
+ & 'WTURN4= ',f10.6,' (turns, 4th order)'/
+ & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+ & 'WDFA_D= ',f10.6,' (DFA, distance)' /
+ & 'WDFA_T= ',f10.6,' (DFA, torsional)' /
+ & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' /
+ & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+
+ if(me.eq.king.or..not.out1file)then
+ if (wcorr4.gt.0.0d0) then
+ write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
+ & 'between contact pairs of peptide groups'
+ write (iout,'(2(a,f5.3/))')
+ & 'Cutoff on 4-6th order correlation terms: ',cutoff_corr,
+ & 'Range of quenching the correlation terms:',2*delt_corr
+ else if (wcorr.gt.0.0d0) then
+ write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',
+ & 'between contact pairs of peptide groups'
+ endif
+ write (iout,'(a,f8.3)')
+ & 'Scaling factor of 1,4 SC-p interactions:',scal14
+ write (iout,'(a,f8.3)')
+ & 'General scaling factor of SC-p interactions:',scalscp
+ endif
+ r0_corr=cutoff_corr-delt_corr
+ do i=1,20
+ aad(i,1)=scalscp*aad(i,1)
+ aad(i,2)=scalscp*aad(i,2)
+ bad(i,1)=scalscp*bad(i,1)
+ bad(i,2)=scalscp*bad(i,2)
+ enddo
+c call rescale_weights(t_bath)
+ if(me.eq.king.or..not.out1file)
+ & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
+ & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
+ & wturn4,wturn6,
+ & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+
+ 22 format (/'Energy-term weights (scaled):'//
+ & 'WSCC= ',f10.6,' (SC-SC)'/
+ & 'WSCP= ',f10.6,' (SC-p)'/
+ & 'WELEC= ',f10.6,' (p-p electr)'/
+ & 'WVDWPP= ',f10.6,' (p-p VDW)'/
+ & 'WBOND= ',f10.6,' (stretching)'/
+ & 'WANG= ',f10.6,' (bending)'/
+ & 'WSCLOC= ',f10.6,' (SC local)'/
+ & 'WTOR= ',f10.6,' (torsional)'/
+ & 'WTORD= ',f10.6,' (double torsional)'/
+ & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
+ & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
+ & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
+ & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
+ & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
+ & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
+ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
+ & 'WTURN4= ',f10.6,' (turns, 4th order)'/
+ & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+ & 'WDFA_D= ',f10.6,' (DFA, distance)' /
+ & 'WDFA_T= ',f10.6,' (DFA, torsional)' /
+ & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' /
+ & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+
+ if(me.eq.king.or..not.out1file)
+ & write (iout,*) "Reference temperature for weights calculation:",
+ & temp0
+ call reada(weightcard,"D0CM",d0cm,3.78d0)
+ call reada(weightcard,"AKCM",akcm,15.1d0)
+ call reada(weightcard,"AKTH",akth,11.0d0)
+ call reada(weightcard,"AKCT",akct,12.0d0)
+ call reada(weightcard,"V1SS",v1ss,-1.08d0)
+ call reada(weightcard,"V2SS",v2ss,7.61d0)
+ call reada(weightcard,"V3SS",v3ss,13.7d0)
+ call reada(weightcard,"EBR",ebr,-5.50D0)
+ if(me.eq.king.or..not.out1file) then
+ write (iout,*) "Parameters of the SS-bond potential:"
+ write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
+ & " AKCT",akct
+ write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
+ write (iout,*) "EBR",ebr
+ print *,'indpdb=',indpdb,' pdbref=',pdbref
+ endif
+ if (indpdb.gt.0 .or. pdbref) then
+ read(inp,'(a)') pdbfile
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(2a)') 'PDB data will be read from file ',
+ & pdbfile(:ilen(pdbfile))
+ open(ipdbin,file=pdbfile,status='old',err=33)
+ goto 34
+ 33 write (iout,'(a)') 'Error opening PDB file.'
+ stop
+ 34 continue
+c print *,'Begin reading pdb data'
+ call readpdb
+c print *,'Finished reading pdb data'
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(a,i3,a,i3)')'nsup=',nsup,
+ & ' nstart_sup=',nstart_sup
+ do i=1,nres
+ itype_pdb(i)=itype(i)
+ enddo
+ close (ipdbin)
+ nnt=nstart_sup
+ nct=nstart_sup+nsup-1
+ call contact(.false.,ncont_ref,icont_ref,co)
+
+ if (sideadd) then
+ if(me.eq.king.or..not.out1file)
+ & write(iout,*)'Adding sidechains'
+ maxsi=1000
+ do i=2,nres-1
+ iti=itype(i)
+ if (iti.ne.10) then
+ nsi=0
+ fail=.true.
+ do while (fail.and.nsi.le.maxsi)
+c call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ nsi=nsi+1
+ enddo
+ if(fail) write(iout,*)'Adding sidechain failed for res ',
+ & i,' after ',nsi,' trials'
+ endif
+ enddo
+ endif
+ endif
+
+ if (indpdb.eq.0) then
+C Read sequence if not taken from the pdb file.
+ read (inp,*) nres
+c print *,'nres=',nres
+ if (iscode.gt.0) then
+ read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
+ else
+ read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
+ endif
+C Convert sequence to numeric code
+ do i=1,nres
+ itype(i)=rescode(i,sequence(i),iscode)
+ enddo
+C Assign initial virtual bond lengths
+ do i=2,nres
+ vbld(i)=vbl
+ vbld_inv(i)=vblinv
+ enddo
+ do i=2,nres-1
+ vbld(i+nres)=dsc(itype(i))
+ vbld_inv(i+nres)=dsc_inv(itype(i))
+c write (iout,*) "i",i," itype",itype(i),
+c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
+ enddo
+ endif
+c print *,nres
+c print '(20i4)',(itype(i),i=1,nres)
+ do i=1,nres
+#ifdef PROCOR
+ if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+#else
+ if (itype(i).eq.21) then
+#endif
+ itel(i)=0
+#ifdef PROCOR
+ else if (itype(i+1).ne.20) then
+#else
+ else if (itype(i).ne.20) then
+#endif
+ itel(i)=1
+ else
+ itel(i)=2
+ endif
+ enddo
+ if(me.eq.king.or..not.out1file)then
+ write (iout,*) "ITEL"
+ do i=1,nres-1
+ write (iout,*) i,itype(i),itel(i)
+ enddo
+ print *,'Call Read_Bridge.'
+ endif
+ call read_bridge
+C 8/13/98 Set limits to generating the dihedral angles
+ do i=1,nres
+ phibound(1,i)=-pi
+ phibound(2,i)=pi
+ enddo
+ read (inp,*) ndih_constr
+ if (ndih_constr.gt.0) then
+ read (inp,*) ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+ if(me.eq.king.or..not.out1file)then
+ write (iout,*)
+ & 'There are',ndih_constr,' constraints on phi angles.'
+ do i=1,ndih_constr
+ write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ enddo
+ endif
+ do i=1,ndih_constr
+ phi0(i)=deg2rad*phi0(i)
+ drange(i)=deg2rad*drange(i)
+ enddo
+ if(me.eq.king.or..not.out1file)
+ & write (iout,*) 'FTORS',ftors
+ do i=1,ndih_constr
+ ii = idih_constr(i)
+ phibound(1,ii) = phi0(i)-drange(i)
+ phibound(2,ii) = phi0(i)+drange(i)
+ enddo
+ endif
+ nnt=1
+#ifdef MPI
+ if (me.eq.king) then
+#endif
+ write (iout,'(a)') 'Boundaries in phi angle sampling:'
+ do i=1,nres
+ write (iout,'(a3,i5,2f10.1)')
+ & restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
+ enddo
+#ifdef MP
+ endif
+#endif
+ nct=nres
+cd print *,'NNT=',NNT,' NCT=',NCT
+ if (itype(1).eq.21) nnt=2
+ if (itype(nres).eq.21) nct=nct-1
+
+C Juyong:READ init_vars
+C Initialize variables!
+C Juyong:READ read_info
+C READ fragment information!!
+C both routines should be in dfa.F file!!
+
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+ & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+ call init_dfa_vars
+ print*, 'init_dfa_vars finished!'
+ call read_dfa_info
+ print*, 'read_dfa_info finished!'
+ endif
+C
+C
+
+
+ if (pdbref) then
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(a,i3)') 'nsup=',nsup
+ nstart_seq=nnt
+ if (nsup.le.(nct-nnt+1)) then
+ do i=0,nct-nnt+1-nsup
+ if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then
+ nstart_seq=nnt+i
+ goto 111
+ endif
+ enddo
+ write (iout,'(a)')
+ & 'Error - sequences to be superposed do not match.'
+ stop
+ else
+ do i=0,nsup-(nct-nnt+1)
+ if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1))
+ & then
+ nstart_sup=nstart_sup+i
+ nsup=nct-nnt+1
+ goto 111
+ endif
+ enddo
+ write (iout,'(a)')
+ & 'Error - sequences to be superposed do not match.'
+ endif
+ 111 continue
+ if (nsup.eq.0) nsup=nct-nnt
+ if (nstart_sup.eq.0) nstart_sup=nnt
+ if (nstart_seq.eq.0) nstart_seq=nnt
+ if(me.eq.king.or..not.out1file)
+ & write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,
+ & ' nstart_seq=',nstart_seq
+ endif
+c--- Zscore rms -------
+ if (nz_start.eq.0) nz_start=nnt
+ if (nz_end.eq.0 .and. nsup.gt.0) then
+ nz_end=nnt+nsup-1
+ else if (nz_end.eq.0) then
+ nz_end=nct
+ endif
+ if(me.eq.king.or..not.out1file)then
+ write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
+ write (iout,*) 'IZ_SC=',iz_sc
+ endif
+c----------------------
+ call init_int_table
+ if (refstr) then
+ if (.not.pdbref) then
+ call read_angles(inp,*38)
+ goto 39
+ 38 write (iout,'(a)') 'Error reading reference structure.'
+#ifdef MPI
+ call MPI_Finalize(MPI_COMM_WORLD,IERROR)
+ stop 'Error reading reference structure'
+#endif
+ 39 call chainbuild
+ call setup_var
+czscore call geom_to_var(nvar,coord_exp_zs(1,1))
+ nstart_sup=nnt
+ nstart_seq=nnt
+ nsup=nct-nnt+1
+ do i=1,2*nres
+ do j=1,3
+ cref(j,i)=c(j,i)
+ enddo
+ enddo
+ call contact(.true.,ncont_ref,icont_ref,co)
+ endif
+c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
+ call flush(iout)
+ if (constr_dist.gt.0) call read_dist_constr
+c write (iout,*) "After read_dist_constr nhpb",nhpb
+ call hpb_partition
+ if(me.eq.king.or..not.out1file)
+ & write (iout,*) 'Contact order:',co
+ if (pdbref) then
+ if(me.eq.king.or..not.out1file)
+ & write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
+ do i=1,ncont_ref
+ do j=1,2
+ icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
+ enddo
+ if(me.eq.king.or..not.out1file)
+ & write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ',
+ & icont_ref(1,i),' ',
+ & restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
+ enddo
+ endif
+ endif
+ if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
+ & .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
+ & modecalc.ne.10) then
+C If input structure hasn't been supplied from the PDB file read or generate
+C initial geometry.
+ if (iranconf.eq.0 .and. .not. extconf) then
+ if(me.eq.king.or..not.out1file .and.fg_rank.eq.0)
+ & write (iout,'(a)') 'Initial geometry will be read in.'
+ if (read_cart) then
+ read(inp,'(8f10.5)',end=36,err=36)
+ & ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
+ call int_from_cart1(.false.)
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=nnt,nct
+ if (itype(i).ne.10) then
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ endif
+ enddo
+ return
+ else
+ call read_angles(inp,*36)
+ endif
+ goto 37
+ 36 write (iout,'(a)') 'Error reading angle file.'
+#ifdef MPI
+ call mpi_finalize( MPI_COMM_WORLD,IERR )
+#endif
+ stop 'Error reading angle file.'
+ 37 continue
+ else if (extconf) then
+ if(me.eq.king.or..not.out1file .and. fg_rank.eq.0)
+ & write (iout,'(a)') 'Extended chain initial geometry.'
+ do i=3,nres
+ theta(i)=90d0*deg2rad
+ enddo
+ do i=4,nres
+ phi(i)=180d0*deg2rad
+ enddo
+ do i=2,nres-1
+ alph(i)=110d0*deg2rad
+ enddo
+ do i=2,nres-1
+ omeg(i)=-120d0*deg2rad
+ enddo
+ else
+ if(me.eq.king.or..not.out1file)
+ & write (iout,'(a)') 'Random-generated initial geometry.'
+
+
+#ifdef MPI
+ if (me.eq.king .or. fg_rank.eq.0 .and. (
+ & modecalc.eq.12 .or. modecalc.eq.14) ) then
+#endif
+ do itrial=1,100
+ itmp=1
+c call gen_rand_conf(itmp,*30)
+ goto 40
+ 30 write (iout,*) 'Failed to generate random conformation',
+ & ', itrial=',itrial
+ write (*,*) 'Processor:',me,
+ & ' Failed to generate random conformation',
+ & ' itrial=',itrial
+ call intout
+
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
+ enddo
+ write (iout,'(a,i3,a)') 'Processor:',me,
+ & ' error in generating random conformation.'
+ write (*,'(a,i3,a)') 'Processor:',me,
+ & ' error in generating random conformation.'
+ call flush(iout)
+#ifdef MPI
+ call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+ 40 continue
+ endif
+#else
+ do itrial=1,100
+ itmp=1
+c call gen_rand_conf(itmp,*31)
+ goto 40
+ 31 write (iout,*) 'Failed to generate random conformation',
+ & ', itrial=',itrial
+ write (*,*) 'Failed to generate random conformation',
+ & ', itrial=',itrial
+ enddo
+ write (iout,'(a,i3,a)') 'Processor:',me,
+ & ' error in generating random conformation.'
+ write (*,'(a,i3,a)') 'Processor:',me,
+ & ' error in generating random conformation.'
+ stop
+ 40 continue
+#endif
+ endif
+ elseif (modecalc.eq.4) then
+ read (inp,'(a)') intinname
+ open (intin,file=intinname,status='old',err=333)
+ if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0)
+ & write (iout,'(a)') 'intinname',intinname
+ write (*,'(a)') 'Processor',myrank,' intinname',intinname
+ goto 334
+ 333 write (iout,'(2a)') 'Error opening angle file ',intinname
+#ifdef MPI
+ call MPI_Finalize(MPI_COMM_WORLD,IERR)
+#endif
+ stop 'Error opening angle file.'
+ 334 continue
+
+ endif
+C Generate distance constraints, if the PDB structure is to be regularized.
+ if (nthread.gt.0) then
+ call read_threadbase
+ endif
+ call setup_var
+ if (me.eq.king .or. .not. out1file)
+ & call intout
+ if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
+ write (iout,'(/a,i3,a)')
+ & 'The chain contains',ns,' disulfide-bridging cysteines.'
+ write (iout,'(20i4)') (iss(i),i=1,ns)
+ write (iout,'(/a/)') 'Pre-formed links are:'
+ do i=1,nss
+ i1=ihpb(i)-nres
+ i2=jhpb(i)-nres
+ it1=itype(i1)
+ it2=itype(i2)
+ if (me.eq.king.or..not.out1file)
+ & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+ & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
+ & ebr,forcon(i)
+ enddo
+ write (iout,'(a)')
+ endif
+c if (i2ndstr.gt.0) call secstrp2dihc
+c call geom_to_var(nvar,x)
+c call etotal(energia(0))
+c call enerprint(energia(0))
+c call briefout(0,etot)
+c stop
+cd write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
+cd write (iout,'(a)') 'Variable list:'
+cd write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
+#ifdef MPI
+ if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
+ & write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
+ & 'Processor',myrank,': end reading molecular data.'
+#endif
+ return
+ end
+c--------------------------------------------------------------------------
+ logical function seq_comp(itypea,itypeb,length)
+ implicit none
+ integer length,itypea(length),itypeb(length)
+ integer i
+ do i=1,length
+ if (itypea(i).ne.itypeb(i)) then
+ seq_comp=.false.
+ return
+ endif
+ enddo
+ seq_comp=.true.
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine read_bridge
+C Read information about disulfide bridges.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+c include 'COMMON.DBASE'
+c include 'COMMON.THREAD'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+C Read bridging residues.
+ read (inp,*) ns,(iss(i),i=1,ns)
+ print *,'ns=',ns
+ if(me.eq.king.or..not.out1file)
+ & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
+C Check whether the specified bridging residues are cystines.
+ do i=1,ns
+ if (itype(iss(i)).ne.1) then
+ if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
+ & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & ' can form a disulfide bridge?!!!'
+ write (*,'(2a,i3,a)')
+ & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
+ & ' can form a disulfide bridge?!!!'
+#ifdef MPI
+ call MPI_Finalize(MPI_COMM_WORLD,ierror)
+ stop
+#endif
+ endif
+ enddo
+C Read preformed bridges.
+ if (ns.gt.0) then
+ read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
+ write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
+ if (nss.gt.0) then
+ nhpb=nss
+C Check if the residues involved in bridges are in the specified list of
+C bridging residues.
+ do i=1,nss
+ do j=1,i-1
+ if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
+ & .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
+ write (iout,'(a,i3,a)') 'Disulfide pair',i,
+ & ' contains residues present in other pairs.'
+ write (*,'(a,i3,a)') 'Disulfide pair',i,
+ & ' contains residues present in other pairs.'
+#ifdef MPI
+ call MPI_Finalize(MPI_COMM_WORLD,ierror)
+ stop
+#endif
+ endif
+ enddo
+ do j=1,ns
+ if (ihpb(i).eq.iss(j)) goto 10
+ enddo
+ write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
+ 10 continue
+ do j=1,ns
+ if (jhpb(i).eq.iss(j)) goto 20
+ enddo
+ write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
+ 20 continue
+ dhpb(i)=dbr
+ forcon(i)=fbr
+ enddo
+ do i=1,nss
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ enddo
+ endif
+ endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine read_x(kanal,*)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+c Read coordinates from input
+c
+ read(kanal,'(8f10.5)',end=10,err=10)
+ & ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
+ do j=1,3
+ c(j,nres+1)=c(j,1)
+ c(j,2*nres)=c(j,nres)
+ enddo
+ call int_from_cart1(.false.)
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=nnt,nct
+ if (itype(i).ne.10) then
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ endif
+ enddo
+
+ return
+ 10 return1
+ end
+c------------------------------------------------------------------------------
+ subroutine setup_var
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+c include 'COMMON.DBASE'
+c include 'COMMON.THREAD'
+ include 'COMMON.TIME1'
+C Set up variable list.
+ ntheta=nres-2
+ nphi=nres-3
+ nvar=ntheta+nphi
+ nside=0
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ nside=nside+1
+ ialph(i,1)=nvar+nside
+ ialph(nside,2)=i
+ endif
+ enddo
+ if (indphi.gt.0) then
+ nvar=nphi
+ else if (indback.gt.0) then
+ nvar=nphi+ntheta
+ else
+ nvar=nvar+2*nside
+ endif
+cd write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine gen_dist_constr
+C Generate CA distance constraints.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.LOCAL'
+ include 'COMMON.NAMES'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+c include 'COMMON.DBASE'
+c include 'COMMON.THREAD'
+ include 'COMMON.TIME1'
+ dimension itype_pdb(maxres)
+ common /pizda/ itype_pdb
+ character*2 iden
+cd print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
+cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
+cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
+cd & ' nsup',nsup
+ do i=nstart_sup,nstart_sup+nsup-1
+cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
+cd & ' seq_pdb', restyp(itype_pdb(i))
+ do j=i+2,nstart_sup+nsup-1
+ nhpb=nhpb+1
+ ihpb(nhpb)=i+nstart_seq-nstart_sup
+ jhpb(nhpb)=j+nstart_seq-nstart_sup
+ forcon(nhpb)=weidis
+ dhpb(nhpb)=dist(i,j)
+ enddo
+ enddo
+cd write (iout,'(a)') 'Distance constraints:'
+cd do i=nss+1,nhpb
+cd ii=ihpb(i)
+cd jj=jhpb(i)
+cd iden='CA'
+cd if (ii.gt.nres) then
+cd iden='SC'
+cd ii=ii-nres
+cd jj=jj-nres
+cd endif
+cd write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
+cd & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
+cd & dhpb(i),forcon(i)
+cd enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine csaread
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CONTROL'
+ character*80 ucase
+ character*620 mcmcard
+ call card_concat(mcmcard)
+
+ call readi(mcmcard,'NCONF',nconf,50)
+ call readi(mcmcard,'NADD',nadd,0)
+ call readi(mcmcard,'JSTART',jstart,1)
+ call readi(mcmcard,'JEND',jend,1)
+ call readi(mcmcard,'NSTMAX',nstmax,500000)
+ call readi(mcmcard,'N0',n0,1)
+ call readi(mcmcard,'N1',n1,6)
+ call readi(mcmcard,'N2',n2,4)
+ call readi(mcmcard,'N3',n3,0)
+ call readi(mcmcard,'N4',n4,0)
+ call readi(mcmcard,'N5',n5,0)
+ call readi(mcmcard,'N6',n6,10)
+ call readi(mcmcard,'N7',n7,0)
+ call readi(mcmcard,'N8',n8,0)
+ call readi(mcmcard,'N9',n9,0)
+ call readi(mcmcard,'N14',n14,0)
+ call readi(mcmcard,'N15',n15,0)
+ call readi(mcmcard,'N16',n16,0)
+ call readi(mcmcard,'N17',n17,0)
+ call readi(mcmcard,'N18',n18,0)
+
+ vdisulf=(index(mcmcard,'DYNSS').gt.0)
+
+ call readi(mcmcard,'NDIFF',ndiff,2)
+ call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
+ call readi(mcmcard,'IS1',is1,1)
+ call readi(mcmcard,'IS2',is2,8)
+ call readi(mcmcard,'NRAN0',nran0,4)
+ call readi(mcmcard,'NRAN1',nran1,2)
+ call readi(mcmcard,'IRR',irr,1)
+ call readi(mcmcard,'NSEED',nseed,20)
+ call readi(mcmcard,'NTOTAL',ntotal,10000)
+ call reada(mcmcard,'CUT1',cut1,2.0d0)
+ call reada(mcmcard,'CUT2',cut2,5.0d0)
+ call reada(mcmcard,'ESTOP',estop,-300000.0d0)
+ call readi(mcmcard,'ICMAX',icmax,1)
+ call readi(mcmcard,'NBANKM',nbankm,400)
+ call readi(mcmcard,'IUCUT',iucut,2)
+ call readi(mcmcard,'IRESTART',irestart,0)
+c!bankt call readi(mcmcard,'NBANKTM',ntbankm,0)
+ ntbankm=0
+c!bankt
+ call reada(mcmcard,'DELE',dele,20.0d0)
+ call reada(mcmcard,'DIFCUT',difcut,720.0d0)
+ call readi(mcmcard,'IREF',iref,0)
+ call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
+ call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
+ call readi(mcmcard,'NCONF_IN',nconf_in,0)
+ call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
+ write (iout,*) "NCONF_IN",nconf_in
+ tm_score=(index(mcmcard,'TMSCORE').gt.0)
+ if (tm_score) write (iout,*) "Using TM_Score instead of DIFF",
+ & " for torsional angles"
+ return
+ end
+
+ subroutine read_minim
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.MINIM'
+ include 'COMMON.IOUNITS'
+ character*80 ucase
+ character*320 minimcard
+ call card_concat(minimcard)
+ call readi(minimcard,'MAXMIN',maxmin,2000)
+ call readi(minimcard,'MAXFUN',maxfun,5000)
+ call readi(minimcard,'MINMIN',minmin,maxmin)
+ call readi(minimcard,'MINFUN',minfun,maxmin)
+ call reada(minimcard,'TOLF',tolf,1.0D-2)
+ call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+ print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+ print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+ print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
+ write (iout,'(/80(1h*)/20x,a/80(1h*))')
+ & 'Options in energy minimization:'
+ write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
+ & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
+ & 'MinMin:',MinMin,' MinFun:',MinFun,
+ & ' TolF:',TolF,' RTolF:',RTolF
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine read_angles(kanal,*)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+c Read angles from input
+c
+ read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
+ read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
+ read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
+ read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
+
+ do i=1,nres
+c 9/7/01 avoid 180 deg valence angle
+ if (theta(i).gt.179.99d0) theta(i)=179.99d0
+c
+ theta(i)=deg2rad*theta(i)
+ phi(i)=deg2rad*phi(i)
+ alph(i)=deg2rad*alph(i)
+ omeg(i)=deg2rad*omeg(i)
+ enddo
+ return
+ 10 return1
+ end
+c----------------------------------------------------------------------------
+ subroutine reada(rekord,lancuch,wartosc,default)
+ implicit none
+ character*(*) rekord,lancuch
+ double precision wartosc,default
+ integer ilen,iread
+ external ilen
+ iread=index(rekord,lancuch)
+ if (iread.eq.0) then
+ wartosc=default
+ return
+ endif
+ iread=iread+ilen(lancuch)+1
+ read (rekord(iread:),*,err=10,end=10) wartosc
+ return
+ 10 wartosc=default
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine readi(rekord,lancuch,wartosc,default)
+ implicit none
+ character*(*) rekord,lancuch
+ integer wartosc,default
+ integer ilen,iread
+ external ilen
+ iread=index(rekord,lancuch)
+ if (iread.eq.0) then
+ wartosc=default
+ return
+ endif
+ iread=iread+ilen(lancuch)+1
+ read (rekord(iread:),*,err=10,end=10) wartosc
+ return
+ 10 wartosc=default
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine multreadi(rekord,lancuch,tablica,dim,default)
+ implicit none
+ integer dim,i
+ integer tablica(dim),default
+ character*(*) rekord,lancuch
+ character*80 aux
+ integer ilen,iread
+ external ilen
+ do i=1,dim
+ tablica(i)=default
+ enddo
+ iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+ if (iread.eq.0) return
+ iread=iread+ilen(lancuch)+1
+ read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
+ 10 return
+ end
+c----------------------------------------------------------------------------
+ subroutine multreada(rekord,lancuch,tablica,dim,default)
+ implicit none
+ integer dim,i
+ double precision tablica(dim),default
+ character*(*) rekord,lancuch
+ character*80 aux
+ integer ilen,iread
+ external ilen
+ do i=1,dim
+ tablica(i)=default
+ enddo
+ iread=index(rekord,lancuch(:ilen(lancuch))//"=")
+ if (iread.eq.0) return
+ iread=iread+ilen(lancuch)+1
+ read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
+ 10 return
+ end
+c----------------------------------------------------------------------------
+ subroutine openunits
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ character*16 form,nodename
+ integer nodelen
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.IOUNITS'
+c include 'COMMON.MD'
+ include 'COMMON.CONTROL'
+ integer lenpre,lenpot,ilen,lentmp
+ external ilen
+ character*3 out1file_text,ucase
+ character*3 ll
+ external ucase
+c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
+ call getenv_loc("PREFIX",prefix)
+ pref_orig = prefix
+ call getenv_loc("POT",pot)
+ call getenv_loc("DIRTMP",tmpdir)
+ call getenv_loc("CURDIR",curdir)
+ call getenv_loc("OUT1FILE",out1file_text)
+c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
+ out1file_text=ucase(out1file_text)
+ if (out1file_text(1:1).eq."Y") then
+ out1file=.true.
+ else
+ out1file=fg_rank.gt.0
+ endif
+ lenpre=ilen(prefix)
+ lenpot=ilen(pot)
+ lentmp=ilen(tmpdir)
+ if (lentmp.gt.0) then
+ write (*,'(80(1h!))')
+ write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!"
+ write (*,'(80(1h!))')
+ write (*,*)"All output files will be on node /tmp directory."
+#ifdef MPI
+ call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
+ if (me.eq.king) then
+ write (*,*) "The master node is ",nodename
+ else if (fg_rank.eq.0) then
+ write (*,*) "I am the CG slave node ",nodename
+ else
+ write (*,*) "I am the FG slave node ",nodename
+ endif
+#endif
+ PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
+ lenpre = lentmp+lenpre+1
+ endif
+ entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
+C Get the names and open the input files
+#if defined(WINIFL) || defined(WINPGI)
+ open(1,file=pref_orig(:ilen(pref_orig))//
+ & '.inp',status='old',readonly,shared)
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',readonly,shared)
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',readonly,shared)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',readonly,shared)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',readonly,shared)
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',readonly,shared)
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',readonly,shared)
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',readonly,shared)
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
+ & action='read')
+c print *,"Processor",myrank," opened file 1"
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+c print *,"Processor",myrank," opened file 9"
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',action='read')
+c print *,"Processor",myrank," opened file IBOND"
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITHEP"
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',action='read')
+c print *,"Processor",myrank," opened file IROTAM"
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITORP"
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',action='read')
+c print *,"Processor",myrank," opened file ITORDP"
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old',action='read')
+c print *,"Processor",myrank," opened file ISCCOR"
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',action='read')
+c print *,"Processor",myrank," opened file IFOURIER"
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',action='read')
+c print *,"Processor",myrank," opened file IELEP"
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',action='read')
+c print *,"Processor",myrank," opened file ISIDEP"
+c print *,"Processor",myrank," opened parameter files"
+#elif (defined G77)
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old')
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old')
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old')
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old')
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old')
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old')
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old')
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old')
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old')
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old')
+#else
+ open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
+ & readonly)
+ open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
+C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
+C Get parameter filenames and open the parameter files.
+ call getenv_loc('BONDPAR',bondname)
+ open (ibond,file=bondname,status='old',readonly)
+ call getenv_loc('THETPAR',thetname)
+ open (ithep,file=thetname,status='old',readonly)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ print *,"thetname_pdb ",thetname_pdb
+ open (ithep_pdb,file=thetname_pdb,status='old',readonly)
+ print *,ithep_pdb," opened"
+#endif
+ call getenv_loc('ROTPAR',rotname)
+ open (irotam,file=rotname,status='old',readonly)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly)
+#endif
+ call getenv_loc('TORPAR',torname)
+ open (itorp,file=torname,status='old',readonly)
+ call getenv_loc('TORDPAR',tordname)
+ open (itordp,file=tordname,status='old',readonly)
+ call getenv_loc('SCCORPAR',sccorname)
+ open (isccor,file=sccorname,status='old',readonly)
+ call getenv_loc('FOURIER',fouriername)
+ open (ifourier,file=fouriername,status='old',readonly)
+ call getenv_loc('ELEPAR',elename)
+ open (ielep,file=elename,status='old',readonly)
+ call getenv_loc('SIDEPAR',sidename)
+ open (isidep,file=sidename,status='old',readonly)
+#endif
+#ifndef OLDSCP
+C
+C 8/9/01 In the newest version SCp interaction constants are read from a file
+C Use -DOLDSCP to use hard-coded constants instead.
+C
+ call getenv_loc('SCPPAR',scpname)
+#if defined(WINIFL) || defined(WINPGI)
+ open (iscpp,file=scpname,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open (iscpp,file=scpname,status='old',action='read')
+#elif (defined G77)
+ open (iscpp,file=scpname,status='old')
+#else
+ open (iscpp,file=scpname,status='old',readonly)
+#endif
+#endif
+ call getenv_loc('PATTERN',patname)
+#if defined(WINIFL) || defined(WINPGI)
+ open (icbase,file=patname,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open (icbase,file=patname,status='old',action='read')
+#elif (defined G77)
+ open (icbase,file=patname,status='old')
+#else
+ open (icbase,file=patname,status='old',readonly)
+#endif
+#ifdef MPI
+C Open output file only for CG processes
+c print *,"Processor",myrank," fg_rank",fg_rank
+ if (fg_rank.eq.0) then
+
+ if (nodes.eq.1) then
+ npos=3
+ else
+ npos = dlog10(dfloat(nodes-1))+1
+ endif
+ if (npos.lt.3) npos=3
+ write (liczba,'(i1)') npos
+ form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
+ & //')'
+ write (liczba,form) me
+ outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))
+ intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
+ & //'.int'
+ pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
+ & //'.pdb'
+ mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))//'.mol2'
+ statname=prefix(:lenpre)//'_'//pot(:lenpot)//
+ & liczba(:ilen(liczba))//'.stat'
+ if (lentmp.gt.0)
+ & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
+ & //liczba(:ilen(liczba))//'.stat')
+ rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
+ & //'.rst'
+c if(usampl) then
+c qname=prefix(:lenpre)//'_'//pot(:lenpot)//
+c & liczba(:ilen(liczba))//'.const'
+c endif
+
+ endif
+#else
+ outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
+ intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
+ pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
+ mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
+ statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
+ if (lentmp.gt.0)
+ & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)//
+ & '.stat')
+ rest2name=prefix(:ilen(prefix))//'.rst'
+c if(usampl) then
+c qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
+c endif
+#endif
+#if defined(AIX) || defined(PGI)
+ if (me.eq.king .or. .not. out1file)
+ & open(iout,file=outname,status='unknown')
+#ifdef DEBUG
+ if (fg_rank.gt.0) then
+ write (liczba,'(i3.3)') myrank/nfgtasks
+ write (ll,'(bz,i3.3)') fg_rank
+ open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
+ & status='unknown')
+ endif
+#endif
+ if(me.eq.king) then
+ open(igeom,file=intname,status='unknown',position='append')
+ open(ipdb,file=pdbname,status='unknown')
+ open(imol2,file=mol2name,status='unknown')
+ open(istat,file=statname,status='unknown',position='append')
+ else
+c1out open(iout,file=outname,status='unknown')
+ endif
+#else
+ if (me.eq.king .or. .not.out1file)
+ & open(iout,file=outname,status='unknown')
+#ifdef DEBUG
+ if (fg_rank.gt.0) then
+ write (liczba,'(i3.3)') myrank/nfgtasks
+ write (ll,'(bz,i3.3)') fg_rank
+ open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
+ & status='unknown')
+ endif
+#endif
+ if(me.eq.king) then
+ open(igeom,file=intname,status='unknown',access='append')
+ open(ipdb,file=pdbname,status='unknown')
+ open(imol2,file=mol2name,status='unknown')
+ open(istat,file=statname,status='unknown',access='append')
+ else
+c1out open(iout,file=outname,status='unknown')
+ endif
+#endif
+ csa_rbank=prefix(:lenpre)//'.CSA.rbank'
+ csa_seed=prefix(:lenpre)//'.CSA.seed'
+ csa_history=prefix(:lenpre)//'.CSA.history'
+ csa_bank=prefix(:lenpre)//'.CSA.bank'
+ csa_bank1=prefix(:lenpre)//'.CSA.bank1'
+ csa_alpha=prefix(:lenpre)//'.CSA.alpha'
+ csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
+c!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt'
+ csa_int=prefix(:lenpre)//'.int'
+ csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
+ csa_native_int=prefix(:lenpre)//'.CSA.native.int'
+ csa_in=prefix(:lenpre)//'.CSA.in'
+c print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
+C Write file names
+ if (me.eq.king)then
+ write (iout,'(80(1h-))')
+ write (iout,'(30x,a)') "FILE ASSIGNMENT"
+ write (iout,'(80(1h-))')
+ write (iout,*) "Input file : ",
+ & pref_orig(:ilen(pref_orig))//'.inp'
+ write (iout,*) "Output file : ",
+ & outname(:ilen(outname))
+ write (iout,*)
+ write (iout,*) "Sidechain potential file : ",
+ & sidename(:ilen(sidename))
+#ifndef OLDSCP
+ write (iout,*) "SCp potential file : ",
+ & scpname(:ilen(scpname))
+#endif
+ write (iout,*) "Electrostatic potential file : ",
+ & elename(:ilen(elename))
+ write (iout,*) "Cumulant coefficient file : ",
+ & fouriername(:ilen(fouriername))
+ write (iout,*) "Torsional parameter file : ",
+ & torname(:ilen(torname))
+ write (iout,*) "Double torsional parameter file : ",
+ & tordname(:ilen(tordname))
+ write (iout,*) "SCCOR parameter file : ",
+ & sccorname(:ilen(sccorname))
+ write (iout,*) "Bond & inertia constant file : ",
+ & bondname(:ilen(bondname))
+ write (iout,*) "Bending parameter file : ",
+ & thetname(:ilen(thetname))
+ write (iout,*) "Rotamer parameter file : ",
+ & rotname(:ilen(rotname))
+ write (iout,*) "Threading database : ",
+ & patname(:ilen(patname))
+ if (lentmp.ne.0)
+ &write (iout,*)" DIRTMP : ",
+ & tmpdir(:lentmp)
+ write (iout,'(80(1h-))')
+ endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine card_concat(card)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ character*(*) card
+ character*80 karta,ucase
+ external ilen
+ read (inp,'(a)') karta
+ karta=ucase(karta)
+ card=' '
+ do while (karta(80:80).eq.'&')
+ card=card(:ilen(card)+1)//karta(:79)
+ read (inp,'(a)') karta
+ karta=ucase(karta)
+ enddo
+ card=card(:ilen(card)+1)//karta
+ return
+ end
+
+ subroutine read_dist_constr
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ integer ifrag_(2,100),ipair_(2,100)
+ double precision wfrag_(100),wpair_(100)
+ character*500 controlcard
+ write (iout,*) "Calling read_dist_constr"
+ write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
+ call flush(iout)
+ call card_concat(controlcard)
+ call readi(controlcard,"NFRAG",nfrag_,0)
+ call readi(controlcard,"NPAIR",npair_,0)
+ call readi(controlcard,"NDIST",ndist_,0)
+ call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
+ call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
+ call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
+ call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
+ call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
+c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
+c write (iout,*) "IFRAG"
+c do i=1,nfrag_
+c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
+c enddo
+c write (iout,*) "IPAIR"
+c do i=1,npair_
+c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
+c enddo
+ call flush(iout)
+ do i=1,nfrag_
+ if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
+ if (ifrag_(2,i).gt.nstart_sup+nsup-1)
+ & ifrag_(2,i)=nstart_sup+nsup-1
+c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
+ call flush(iout)
+ if (wfrag_(i).gt.0.0d0) then
+ do j=ifrag_(1,i),ifrag_(2,i)-1
+ do k=j+1,ifrag_(2,i)
+ write (iout,*) "j",j," k",k
+ ddjk=dist(j,k)
+ if (constr_dist.eq.1) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ else if (constr_dist.eq.2) then
+ if (ddjk.le.dist_cut) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ endif
+ else
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
+ endif
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+ enddo
+ enddo
+ endif
+ enddo
+ do i=1,npair_
+ if (wpair_(i).gt.0.0d0) then
+ ii = ipair_(1,i)
+ jj = ipair_(2,i)
+ if (ii.gt.jj) then
+ itemp=ii
+ ii=jj
+ jj=itemp
+ endif
+ do j=ifrag_(1,ii),ifrag_(2,ii)
+ do k=ifrag_(1,jj),ifrag_(2,jj)
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ forcon(nhpb)=wpair_(i)
+ dhpb(nhpb)=dist(j,k)
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+ enddo
+ enddo
+ endif
+ enddo
+ do i=1,ndist_
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+ if (forcon(nhpb+1).gt.0.0d0) then
+ nhpb=nhpb+1
+ dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+ endif
+ enddo
+ call flush(iout)
+ return
+ end
+c-------------------------------------------------------------------------------
+#ifdef WINIFL
+ subroutine flush(iu)
+ return
+ end
+#endif
+#ifdef AIX
+ subroutine flush(iu)
+ call flush_(iu)
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine copy_to_tmp(source)
+ include "DIMENSIONS"
+ include "COMMON.IOUNITS"
+ character*(*) source
+ character* 256 tmpfile
+ integer ilen
+ external ilen
+ logical ex
+ tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
+ inquire(file=tmpfile,exist=ex)
+ if (ex) then
+ write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
+ & " to temporary directory..."
+ write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
+ call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine move_from_tmp(source)
+ include "DIMENSIONS"
+ include "COMMON.IOUNITS"
+ character*(*) source
+ integer ilen
+ external ilen
+ write (*,*) "Moving ",source(:ilen(source)),
+ & " from temporary directory to working directory"
+ write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
+ call system("/bin/mv "//source(:ilen(source))//" "//curdir)
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine random_init(seed)
+C
+C Initialize random number generator
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef AMD64
+ integer*8 iseedi8
+#endif
+#ifdef MPI
+ include 'mpif.h'
+ logical OKRandom, prng_restart
+ real*8 r1
+ integer iseed_array(4)
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+c include 'COMMON.THREAD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.MCM'
+c include 'COMMON.MAP'
+ include 'COMMON.HEADER'
+c include 'COMMON.CSA'
+ include 'COMMON.CHAIN'
+c include 'COMMON.MUCA'
+c include 'COMMON.MD'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SETUP'
+ iseed=-dint(dabs(seed))
+ if (iseed.eq.0) then
+ write (iout,'(/80(1h*)/20x,a/80(1h*))')
+ & 'Random seed undefined. The program will stop.'
+ write (*,'(/80(1h*)/20x,a/80(1h*))')
+ & 'Random seed undefined. The program will stop.'
+#ifdef MPI
+ call mpi_finalize(mpi_comm_world,ierr)
+#endif
+ stop 'Bad random seed.'
+ endif
+#ifdef MPI
+ if (fg_rank.eq.0) then
+ seed=seed*(me+1)+1
+#ifdef AMD64
+ iseedi8=dint(seed)
+ if(me.eq.king .or. .not. out1file)
+ & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
+ write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
+ OKRandom = prng_restart(me,iseedi8)
+#else
+ do i=1,4
+ tmp=65536.0d0**(4-i)
+ iseed_array(i) = dint(seed/tmp)
+ seed=seed-iseed_array(i)*tmp
+ enddo
+ if(me.eq.king .or. .not. out1file)
+ & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
+ & (iseed_array(i),i=1,4)
+ write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
+ & (iseed_array(i),i=1,4)
+ OKRandom = prng_restart(me,iseed_array)
+#endif
+ if (OKRandom) then
+ r1=ran_number(0.0D0,1.0D0)
+ if(me.eq.king .or. .not. out1file)
+ & write (iout,*) 'ran_num',r1
+ if (r1.lt.0.0d0) OKRandom=.false.
+ endif
+ if (.not.OKRandom) then
+ write (iout,*) 'PRNG IS NOT WORKING!!!'
+ print *,'PRNG IS NOT WORKING!!!'
+ if (me.eq.0) then
+ call flush(iout)
+ call mpi_abort(mpi_comm_world,error_msg,ierr)
+ stop
+ else
+ write (iout,*) 'too many processors for parallel prng'
+ write (*,*) 'too many processors for parallel prng'
+ call flush(iout)
+ stop
+ endif
+ endif
+ endif
+#else
+ call vrndst(iseed)
+ write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)
+#endif
+ return
+ end
--- /dev/null
+ integer function rescode(iseq,nam,itype)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ character*3 nam,ucase
+
+ if (itype.eq.0) then
+
+ do i=1,ntyp1
+ if (ucase(nam).eq.restyp(i)) then
+ rescode=i
+ return
+ endif
+ enddo
+
+ else
+
+ do i=1,ntyp1
+ if (nam(1:1).eq.onelet(i)) then
+ rescode=i
+ return
+ endif
+ enddo
+
+ endif
+
+ write (iout,10) iseq,nam
+ stop
+ 10 format ('**** Error - residue',i4,' has an unresolved name ',a3)
+ end
+
--- /dev/null
+c algorithm 611, collected algorithms from acm.
+c algorithm appeared in acm-trans. math. software, vol.9, no. 4,
+c dec., 1983, p. 503-524.
+ integer function imdcon(k)
+c
+ integer k
+c
+c *** return integer machine-dependent constants ***
+c
+c *** k = 1 means return standard output unit number. ***
+c *** k = 2 means return alternate output unit number. ***
+c *** k = 3 means return input unit number. ***
+c (note -- k = 2, 3 are used only by test programs.)
+c
+c +++ port version follows...
+c external i1mach
+c integer i1mach
+c integer mdperm(3)
+c data mdperm(1)/2/, mdperm(2)/4/, mdperm(3)/1/
+c imdcon = i1mach(mdperm(k))
+c +++ end of port version +++
+c
+c +++ non-port version follows...
+ integer mdcon(3)
+ data mdcon(1)/6/, mdcon(2)/8/, mdcon(3)/5/
+ imdcon = mdcon(k)
+c +++ end of non-port version +++
+c
+ 999 return
+c *** last card of imdcon follows ***
+ end
+ double precision function rmdcon(k)
+c
+c *** return machine dependent constants used by nl2sol ***
+c
+c +++ comments below contain data statements for various machines. +++
+c +++ to convert to another machine, place a c in column 1 of the +++
+c +++ data statement line(s) that correspond to the current machine +++
+c +++ and remove the c from column 1 of the data statement line(s) +++
+c +++ that correspond to the new machine. +++
+c
+ integer k
+c
+c *** the constant returned depends on k...
+c
+c *** k = 1... smallest pos. eta such that -eta exists.
+c *** k = 2... square root of eta.
+c *** k = 3... unit roundoff = smallest pos. no. machep such
+c *** that 1 + machep .gt. 1 .and. 1 - machep .lt. 1.
+c *** k = 4... square root of machep.
+c *** k = 5... square root of big (see k = 6).
+c *** k = 6... largest machine no. big such that -big exists.
+c
+ double precision big, eta, machep
+ integer bigi(4), etai(4), machei(4)
+c/+
+ double precision dsqrt
+c/
+ equivalence (big,bigi(1)), (eta,etai(1)), (machep,machei(1))
+c
+c +++ ibm 360, ibm 370, or xerox +++
+c
+c data big/z7fffffffffffffff/, eta/z0010000000000000/,
+c 1 machep/z3410000000000000/
+c
+c +++ data general +++
+c
+c data big/0.7237005577d+76/, eta/0.5397605347d-78/,
+c 1 machep/2.22044605d-16/
+c
+c +++ dec 11 +++
+c
+c data big/1.7d+38/, eta/2.938735878d-39/, machep/2.775557562d-17/
+c
+c +++ hp3000 +++
+c
+c data big/1.157920892d+77/, eta/8.636168556d-78/,
+c 1 machep/5.551115124d-17/
+c
+c +++ honeywell +++
+c
+c data big/1.69d+38/, eta/5.9d-39/, machep/2.1680435d-19/
+c
+c +++ dec10 +++
+c
+c data big/"377777100000000000000000/,
+c 1 eta/"002400400000000000000000/,
+c 2 machep/"104400000000000000000000/
+c
+c +++ burroughs +++
+c
+c data big/o0777777777777777,o7777777777777777/,
+c 1 eta/o1771000000000000,o7770000000000000/,
+c 2 machep/o1451000000000000,o0000000000000000/
+c
+c +++ control data +++
+c
+c data big/37767777777777777777b,37167777777777777777b/,
+c 1 eta/00014000000000000000b,00000000000000000000b/,
+c 2 machep/15614000000000000000b,15010000000000000000b/
+c
+c +++ prime +++
+c
+c data big/1.0d+9786/, eta/1.0d-9860/, machep/1.4210855d-14/
+c
+c +++ univac +++
+c
+c data big/8.988d+307/, eta/1.2d-308/, machep/1.734723476d-18/
+c
+c +++ vax +++
+c
+ data big/1.7d+38/, eta/2.939d-39/, machep/1.3877788d-17/
+c
+c +++ cray 1 +++
+c
+c data bigi(1)/577767777777777777777b/,
+c 1 bigi(2)/000007777777777777776b/,
+c 2 etai(1)/200004000000000000000b/,
+c 3 etai(2)/000000000000000000000b/,
+c 4 machei(1)/377224000000000000000b/,
+c 5 machei(2)/000000000000000000000b/
+c
+c +++ port library -- requires more than just a data statement... +++
+c
+c external d1mach
+c double precision d1mach, zero
+c data big/0.d+0/, eta/0.d+0/, machep/0.d+0/, zero/0.d+0/
+c if (big .gt. zero) go to 1
+c big = d1mach(2)
+c eta = d1mach(1)
+c machep = d1mach(4)
+c1 continue
+c
+c +++ end of port +++
+c
+c------------------------------- body --------------------------------
+c
+ go to (10, 20, 30, 40, 50, 60), k
+c
+ 10 rmdcon = eta
+ go to 999
+c
+ 20 rmdcon = dsqrt(256.d+0*eta)/16.d+0
+ go to 999
+c
+ 30 rmdcon = machep
+ go to 999
+c
+ 40 rmdcon = dsqrt(machep)
+ go to 999
+c
+ 50 rmdcon = dsqrt(big/256.d+0)*16.d+0
+ go to 999
+c
+ 60 rmdcon = big
+c
+ 999 return
+c *** last card of rmdcon follows ***
+ end
--- /dev/null
+ subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.IOUNITS'
+ double precision przes(3),obr(3,3)
+ logical non_conv,lprn
+c call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
+c & obr,non_conv)
+c rms=dsqrt(rms)
+ call rmsd(rms)
+ call contact(.false.,ncont,icont,co)
+ frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
+ frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
+ if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)')
+ & 'RMS deviation from the reference structure:',rms,
+ & ' % of native contacts:',frac*100,
+ & ' % of nonnative contacts:',frac_nn*100,
+ & ' contact order:',co
+
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine rmsd(drms)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.INTERACT'
+ logical non_conv
+ double precision przes(3),obrot(3,3)
+ double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
+
+ iatom=0
+c print *,"nz_start",nz_start," nz_end",nz_end
+ do i=nz_start,nz_end
+ iatom=iatom+1
+ iti=itype(i)
+ do k=1,3
+ ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
+ crefcopy(k,iatom)=cref(k,i)
+ enddo
+ if (iz_sc.eq.1.and.iti.ne.10) then
+ iatom=iatom+1
+ do k=1,3
+ ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup)
+ crefcopy(k,iatom)=cref(k,nres+i)
+ enddo
+ endif
+ enddo
+
+c ----- diagnostics
+c write (iout,*) 'Ccopy and CREFcopy'
+c print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
+c & (crefcopy(j,k),j=1,3),k=1,iatom)
+c write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
+c & (crefcopy(j,k),j=1,3),k=1,iatom)
+c ----- end diagnostics
+
+ call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
+ & przes,obrot,non_conv)
+ if (non_conv) then
+ print *,'Problems in FITSQ!!! rmsd'
+ write (iout,*) 'Problems in FITSQ!!! rmsd'
+ print *,'Ccopy and CREFcopy'
+ write (iout,*) 'Ccopy and CREFcopy'
+ print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
+ & (crefcopy(j,k),j=1,3),k=1,iatom)
+ write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
+ & (crefcopy(j,k),j=1,3),k=1,iatom)
+#ifdef MPI
+c call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ roznica=100.0
+#else
+ stop
+#endif
+ endif
+ drms=dsqrt(dabs(roznica))
+c ---- diagnostics
+c write (iout,*) "rms",drms
+c ---- end diagnostics
+ return
+ end
+
+c--------------------------------------------
+ subroutine rmsd_csa(drms)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.INTERACT'
+ logical non_conv
+ double precision przes(3),obrot(3,3)
+ double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
+
+ iatom=0
+ do i=nz_start,nz_end
+ iatom=iatom+1
+ iti=itype(i)
+ do k=1,3
+ ccopy(k,iatom)=c(k,i)
+ crefcopy(k,iatom)=crefjlee(k,i)
+ enddo
+ if (iz_sc.eq.1.and.iti.ne.10) then
+ iatom=iatom+1
+ do k=1,3
+ ccopy(k,iatom)=c(k,nres+i)
+ crefcopy(k,iatom)=crefjlee(k,nres+i)
+ enddo
+ endif
+ enddo
+
+ call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
+ & przes,obrot,non_conv)
+ if (non_conv) then
+ print *,'Problems in FITSQ!!! rmsd_csa'
+ write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
+ print *,'Ccopy and CREFcopy'
+ write (iout,*) 'Ccopy and CREFcopy'
+ print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
+ & (crefcopy(j,k),j=1,3),k=1,iatom)
+ write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
+ & (crefcopy(j,k),j=1,3),k=1,iatom)
+#ifdef MPI
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+#else
+ stop
+#endif
+ endif
+ drms=dsqrt(dabs(roznica))
+ return
+ end
+
+c---------------------------------------------------------------------------
+ subroutine calc_tmscore(tmscore_dp,lprn)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.INTERACT'
+ real x1(maxres),y1(maxres),z1(maxres)
+ integer n_1(maxres),L1
+ real x2(maxres),y2(maxres),z2(maxres)
+ integer n_2(maxres),L2
+ real TM,Rcomm
+ integer Lcomm
+ logical lprn
+
+ L1=0
+c print *,"nz_start",nz_start," nz_end",nz_end
+ do i=nz_start,nz_end
+ L1=L1+1
+ n_1(L1)=L1
+ x1(L1)=c(1,i+nstart_seq-nstart_sup)
+ y1(L1)=c(2,i+nstart_seq-nstart_sup)
+ z1(L1)=c(3,i+nstart_seq-nstart_sup)
+
+ n_2(L1)=L1
+ x2(L1)=cref(1,i)
+ y2(L1)=cref(2,i)
+ z2(L1)=cref(3,i)
+ enddo
+ L2=L1
+
+ call TMscore(L1,x1,y1,z1,n_1,L2,x2,y2,z2,n_2,TM,Rcomm,Lcomm)
+
+ tmscore_dp=TM
+ if (lprn) then
+ write (iout,'(a40,f8.2)')
+ & 'TM-score with the reference structure: ',TM
+ endif
+ return
+ end
+
--- /dev/null
+ subroutine sc_move(n_start,n_end,n_maxtry,e_drop,
+ + n_fun,etot)
+c Perform a quick search over side-chain arrangments (over
+c residues n_start to n_end) for a given (frozen) CA trace
+c Only side-chains are minimized (at most n_maxtry times each),
+c not CA positions
+c Stops if energy drops by e_drop, otherwise tries all residues
+c in the given range
+c If there is an energy drop, full minimization may be useful
+c n_start, n_end CAN be modified by this routine, but only if
+c out of bounds (n_start <= 1, n_end >= nres, n_start < n_end)
+c NOTE: this move should never increase the energy
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.HEADER'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+
+c External functions
+ integer iran_num
+ external iran_num
+
+c Input arguments
+ integer n_start,n_end,n_maxtry
+ double precision e_drop
+
+c Output arguments
+ integer n_fun
+ double precision etot
+
+c Local variables
+ double precision energy(0:n_ene)
+ double precision cur_alph(2:nres-1),cur_omeg(2:nres-1)
+ double precision orig_e,cur_e
+ integer n,n_steps,n_first,n_cur,n_tot,i
+ double precision orig_w(n_ene)
+ double precision wtime
+
+
+c Set non side-chain weights to zero (minimization is faster)
+c NOTE: e(2) does not actually depend on the side-chain, only CA
+ orig_w(2)=wscp
+ orig_w(3)=welec
+ orig_w(4)=wcorr
+ orig_w(5)=wcorr5
+ orig_w(6)=wcorr6
+ orig_w(7)=wel_loc
+ orig_w(8)=wturn3
+ orig_w(9)=wturn4
+ orig_w(10)=wturn6
+ orig_w(11)=wang
+ orig_w(13)=wtor
+ orig_w(14)=wtor_d
+ orig_w(15)=wvdwpp
+
+ wscp=0.D0
+ welec=0.D0
+ wcorr=0.D0
+ wcorr5=0.D0
+ wcorr6=0.D0
+ wel_loc=0.D0
+ wturn3=0.D0
+ wturn4=0.D0
+ wturn6=0.D0
+ wang=0.D0
+ wtor=0.D0
+ wtor_d=0.D0
+ wvdwpp=0.D0
+
+c Make sure n_start, n_end are within proper range
+ if (n_start.lt.2) n_start=2
+ if (n_end.gt.nres-1) n_end=nres-1
+crc if (n_start.lt.n_end) then
+ if (n_start.gt.n_end) then
+ n_start=2
+ n_end=nres-1
+ endif
+
+c Save the initial values of energy and coordinates
+cd call chainbuild
+cd call etotal(energy)
+cd write (iout,*) 'start sc ene',energy(0)
+cd call enerprint(energy(0))
+crc etot=energy(0)
+ n_fun=0
+crc orig_e=etot
+crc cur_e=orig_e
+crc do i=2,nres-1
+crc cur_alph(i)=alph(i)
+crc cur_omeg(i)=omeg(i)
+crc enddo
+
+ct wtime=MPI_WTIME()
+c Try (one by one) all specified residues, starting from a
+c random position in sequence
+c Stop early if the energy has decreased by at least e_drop
+ n_tot=n_end-n_start+1
+ n_first=iran_num(0,n_tot-1)
+ n_steps=0
+ n=0
+crc do while (n.lt.n_tot .and. orig_e-etot.lt.e_drop)
+ do while (n.lt.n_tot)
+ n_cur=n_start+mod(n_first+n,n_tot)
+ call single_sc_move(n_cur,n_maxtry,e_drop,
+ + n_steps,n_fun,etot)
+c If a lower energy was found, update the current structure...
+crc if (etot.lt.cur_e) then
+crc cur_e=etot
+crc do i=2,nres-1
+crc cur_alph(i)=alph(i)
+crc cur_omeg(i)=omeg(i)
+crc enddo
+crc else
+c ...else revert to the previous one
+crc etot=cur_e
+crc do i=2,nres-1
+crc alph(i)=cur_alph(i)
+crc omeg(i)=cur_omeg(i)
+crc enddo
+crc endif
+ n=n+1
+cd
+cd call chainbuild
+cd call etotal(energy)
+cd print *,'running',n,energy(0)
+ enddo
+
+cd call chainbuild
+cd call etotal(energy)
+cd write (iout,*) 'end sc ene',energy(0)
+
+c Put the original weights back to calculate the full energy
+ wscp=orig_w(2)
+ welec=orig_w(3)
+ wcorr=orig_w(4)
+ wcorr5=orig_w(5)
+ wcorr6=orig_w(6)
+ wel_loc=orig_w(7)
+ wturn3=orig_w(8)
+ wturn4=orig_w(9)
+ wturn6=orig_w(10)
+ wang=orig_w(11)
+ wtor=orig_w(13)
+ wtor_d=orig_w(14)
+ wvdwpp=orig_w(15)
+
+crc n_fun=n_fun+1
+ct write (iout,*) 'sc_local time= ',MPI_WTIME()-wtime
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine single_sc_move(res_pick,n_maxtry,e_drop,
+ + n_steps,n_fun,e_sc)
+c Perturb one side-chain (res_pick) and minimize the
+c neighbouring region, keeping all CA's and non-neighbouring
+c side-chains fixed
+c Try until e_drop energy improvement is achieved, or n_maxtry
+c attempts have been made
+c At the start, e_sc should contain the side-chain-only energy(0)
+c nsteps and nfun for this move are ADDED to n_steps and n_fun
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CHAIN'
+ include 'COMMON.MINIM'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+
+c External functions
+ double precision dist
+ external dist
+
+c Input arguments
+ integer res_pick,n_maxtry
+ double precision e_drop
+
+c Input/Output arguments
+ integer n_steps,n_fun
+ double precision e_sc
+
+c Local variables
+ logical fail
+ integer i,j
+ integer nres_moved
+ integer iretcode,loc_nfun,orig_maxfun,n_try
+ double precision sc_dist,sc_dist_cutoff
+ double precision energy(0:n_ene),orig_e,cur_e
+ double precision evdw,escloc
+ double precision cur_alph(2:nres-1),cur_omeg(2:nres-1)
+ double precision var(maxvar)
+
+ double precision orig_theta(1:nres),orig_phi(1:nres),
+ + orig_alph(1:nres),orig_omeg(1:nres)
+
+
+c Define what is meant by "neighbouring side-chain"
+ sc_dist_cutoff=5.0D0
+
+c Don't do glycine or ends
+ i=itype(res_pick)
+ if (i.eq.10 .or. i.eq.21) return
+
+c Freeze everything (later will relax only selected side-chains)
+ mask_r=.true.
+ do i=1,nres
+ mask_phi(i)=0
+ mask_theta(i)=0
+ mask_side(i)=0
+ enddo
+
+c Find the neighbours of the side-chain to move
+c and save initial variables
+crc orig_e=e_sc
+crc cur_e=orig_e
+ nres_moved=0
+ do i=2,nres-1
+c Don't do glycine (itype(j)==10)
+ if (itype(i).ne.10) then
+ sc_dist=dist(nres+i,nres+res_pick)
+ else
+ sc_dist=sc_dist_cutoff
+ endif
+ if (sc_dist.lt.sc_dist_cutoff) then
+ nres_moved=nres_moved+1
+ mask_side(i)=1
+ cur_alph(i)=alph(i)
+ cur_omeg(i)=omeg(i)
+ endif
+ enddo
+
+ call chainbuild
+ call egb1(evdw)
+ call esc(escloc)
+ e_sc=wsc*evdw+wscloc*escloc
+cd call etotal(energy)
+cd print *,'new ',(energy(k),k=0,n_ene)
+ orig_e=e_sc
+ cur_e=orig_e
+
+ n_try=0
+ do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
+c Move the selected residue (don't worry if it fails)
+ call gen_side(itype(res_pick),theta(res_pick+1),
+ + alph(res_pick),omeg(res_pick),fail)
+
+c Minimize the side-chains starting from the new arrangement
+ call geom_to_var(nvar,var)
+ orig_maxfun=maxfun
+ maxfun=7
+
+crc do i=1,nres
+crc orig_theta(i)=theta(i)
+crc orig_phi(i)=phi(i)
+crc orig_alph(i)=alph(i)
+crc orig_omeg(i)=omeg(i)
+crc enddo
+
+ call minimize_sc1(e_sc,var,iretcode,loc_nfun)
+
+cv write(*,'(2i3,2f12.5,2i3)')
+cv & res_pick,nres_moved,orig_e,e_sc-cur_e,
+cv & iretcode,loc_nfun
+
+c$$$ if (iretcode.eq.8) then
+c$$$ write(iout,*)'Coordinates just after code 8'
+c$$$ call chainbuild
+c$$$ call all_varout
+c$$$ call flush(iout)
+c$$$ do i=1,nres
+c$$$ theta(i)=orig_theta(i)
+c$$$ phi(i)=orig_phi(i)
+c$$$ alph(i)=orig_alph(i)
+c$$$ omeg(i)=orig_omeg(i)
+c$$$ enddo
+c$$$ write(iout,*)'Coordinates just before code 8'
+c$$$ call chainbuild
+c$$$ call all_varout
+c$$$ call flush(iout)
+c$$$ endif
+
+ n_fun=n_fun+loc_nfun
+ maxfun=orig_maxfun
+ call var_to_geom(nvar,var)
+
+c If a lower energy was found, update the current structure...
+ if (e_sc.lt.cur_e) then
+cv call chainbuild
+cv call etotal(energy)
+cd call egb1(evdw)
+cd call esc(escloc)
+cd e_sc1=wsc*evdw+wscloc*escloc
+cd print *,' new',e_sc1,energy(0)
+cv print *,'new ',energy(0)
+cd call enerprint(energy(0))
+ cur_e=e_sc
+ do i=2,nres-1
+ if (mask_side(i).eq.1) then
+ cur_alph(i)=alph(i)
+ cur_omeg(i)=omeg(i)
+ endif
+ enddo
+ else
+c ...else revert to the previous one
+ e_sc=cur_e
+ do i=2,nres-1
+ if (mask_side(i).eq.1) then
+ alph(i)=cur_alph(i)
+ omeg(i)=cur_omeg(i)
+ endif
+ enddo
+ endif
+ n_try=n_try+1
+
+ enddo
+ n_steps=n_steps+n_try
+
+c Reset the minimization mask_r to false
+ mask_r=.false.
+
+ return
+ end
+
+c-------------------------------------------------------------
+
+ subroutine sc_minimize(etot,iretcode,nfun)
+c Minimizes side-chains only, leaving backbone frozen
+crc implicit none
+
+c Includes
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+
+c Output arguments
+ double precision etot
+ integer iretcode,nfun
+
+c Local variables
+ integer i
+ double precision orig_w(n_ene),energy(0:n_ene)
+ double precision var(maxvar)
+
+
+c Set non side-chain weights to zero (minimization is faster)
+c NOTE: e(2) does not actually depend on the side-chain, only CA
+ orig_w(2)=wscp
+ orig_w(3)=welec
+ orig_w(4)=wcorr
+ orig_w(5)=wcorr5
+ orig_w(6)=wcorr6
+ orig_w(7)=wel_loc
+ orig_w(8)=wturn3
+ orig_w(9)=wturn4
+ orig_w(10)=wturn6
+ orig_w(11)=wang
+ orig_w(13)=wtor
+ orig_w(14)=wtor_d
+
+ wscp=0.D0
+ welec=0.D0
+ wcorr=0.D0
+ wcorr5=0.D0
+ wcorr6=0.D0
+ wel_loc=0.D0
+ wturn3=0.D0
+ wturn4=0.D0
+ wturn6=0.D0
+ wang=0.D0
+ wtor=0.D0
+ wtor_d=0.D0
+
+c Prepare to freeze backbone
+ do i=1,nres
+ mask_phi(i)=0
+ mask_theta(i)=0
+ mask_side(i)=1
+ enddo
+
+c Minimize the side-chains
+ mask_r=.true.
+ call geom_to_var(nvar,var)
+ call minimize(etot,var,iretcode,nfun)
+ call var_to_geom(nvar,var)
+ mask_r=.false.
+
+c Put the original weights back and calculate the full energy
+ wscp=orig_w(2)
+ welec=orig_w(3)
+ wcorr=orig_w(4)
+ wcorr5=orig_w(5)
+ wcorr6=orig_w(6)
+ wel_loc=orig_w(7)
+ wturn3=orig_w(8)
+ wturn4=orig_w(9)
+ wturn6=orig_w(10)
+ wang=orig_w(11)
+ wtor=orig_w(13)
+ wtor_d=orig_w(14)
+
+ call chainbuild
+ call etotal(energy)
+ etot=energy(0)
+
+ return
+ end
+
+c-------------------------------------------------------------
+ subroutine minimize_sc1(etot,x,iretcode,nfun)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ parameter (liv=60,lv=(77+maxvar*(maxvar+17)/2))
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.MINIM'
+ common /srutu/ icall
+ dimension iv(liv)
+ double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
+ double precision energia(0:n_ene)
+ external func,gradient,fdum
+ external func_restr1,grad_restr1
+ logical not_done,change,reduce
+ common /przechowalnia/ v
+
+ call deflt(2,iv,liv,lv,v)
+* 12 means fresh start, dont call deflt
+ iv(1)=12
+* max num of fun calls
+ if (maxfun.eq.0) maxfun=500
+ iv(17)=maxfun
+* max num of iterations
+ if (maxmin.eq.0) maxmin=1000
+ iv(18)=maxmin
+* controls output
+ iv(19)=2
+* selects output unit
+c iv(21)=iout
+ iv(21)=0
+* 1 means to print out result
+ iv(22)=0
+* 1 means to print out summary stats
+ iv(23)=0
+* 1 means to print initial x and d
+ iv(24)=0
+* min val for v(radfac) default is 0.1
+ v(24)=0.1D0
+* max val for v(radfac) default is 4.0
+ v(25)=2.0D0
+c v(25)=4.0D0
+* check false conv if (act fnctn decrease) .lt. v(26)*(exp decrease)
+* the sumsl default is 0.1
+ v(26)=0.1D0
+* false conv if (act fnctn decrease) .lt. v(34)
+* the sumsl default is 100*machep
+ v(34)=v(34)/100.0D0
+* absolute convergence
+ if (tolf.eq.0.0D0) tolf=1.0D-4
+ v(31)=tolf
+* relative convergence
+ if (rtolf.eq.0.0D0) rtolf=1.0D-4
+ v(32)=rtolf
+* controls initial step size
+ v(35)=1.0D-1
+* large vals of d correspond to small components of step
+ do i=1,nphi
+ d(i)=1.0D-1
+ enddo
+ do i=nphi+1,nvar
+ d(i)=1.0D-1
+ enddo
+ IF (mask_r) THEN
+ call x2xx(x,xx,nvar_restr)
+ call sumsl(nvar_restr,d,xx,func_restr1,grad_restr1,
+ & iv,liv,lv,v,idum,rdum,fdum)
+ call xx2x(x,xx)
+ ELSE
+ call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
+ ENDIF
+ etot=v(10)
+ iretcode=iv(1)
+ nfun=iv(6)
+
+ return
+ end
+************************************************************************
+ subroutine func_restr1(n,x,nf,f,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ include 'COMMON.INTERACT'
+ include 'COMMON.TIME1'
+ common /chuju/ jjj
+ double precision energia(0:n_ene),evdw,escloc
+ integer jjj
+ double precision ufparm,e1,e2
+ external ufparm
+ integer uiparm(1)
+ real*8 urparm(1)
+ dimension x(maxvar)
+ nfl=nf
+ icg=mod(nf,2)+1
+
+#ifdef OSF
+c Intercept NaNs in the coordinates, before calling etotal
+ x_sum=0.D0
+ do i=1,n
+ x_sum=x_sum+x(i)
+ enddo
+ FOUND_NAN=.false.
+ if (x_sum.ne.x_sum) then
+ write(iout,*)" *** func_restr1 : Found NaN in coordinates"
+ f=1.0D+73
+ FOUND_NAN=.true.
+ return
+ endif
+#endif
+
+ call var_to_geom_restr(n,x)
+ call zerograd
+ call chainbuild
+cd write (iout,*) 'ETOTAL called from FUNC'
+ call egb1(evdw)
+ call esc(escloc)
+ f=wsc*evdw+wscloc*escloc
+cd call etotal(energia(0))
+cd f=wsc*energia(1)+wscloc*energia(12)
+cd print *,f,evdw,escloc,energia(0)
+C
+C Sum up the components of the Cartesian gradient.
+C
+ do i=1,nct
+ do j=1,3
+ gradx(j,i,icg)=wsc*gvdwx(j,i)
+ enddo
+ enddo
+
+ return
+ end
+c-------------------------------------------------------
+ subroutine grad_restr1(n,x,nf,g,uiparm,urparm,ufparm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ external ufparm
+ integer uiparm(1)
+ double precision urparm(1)
+ dimension x(maxvar),g(maxvar)
+
+ icg=mod(nf,2)+1
+ if (nf-nfl+1) 20,30,40
+ 20 call func_restr1(n,x,nf,f,uiparm,urparm,ufparm)
+c write (iout,*) 'grad 20'
+ if (nf.eq.0) return
+ goto 40
+ 30 call var_to_geom_restr(n,x)
+ call chainbuild
+C
+C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
+C
+ 40 call cartder
+C
+C Convert the Cartesian gradient into internal-coordinate gradient.
+C
+
+ ig=0
+ ind=nres-2
+ do i=2,nres-2
+ IF (mask_phi(i+2).eq.1) THEN
+ gphii=0.0D0
+ do j=i+1,nres-1
+ ind=ind+1
+ do k=1,3
+ gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
+ gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg)
+ enddo
+ enddo
+ ig=ig+1
+ g(ig)=gphii
+ ELSE
+ ind=ind+nres-1-i
+ ENDIF
+ enddo
+
+
+ ind=0
+ do i=1,nres-2
+ IF (mask_theta(i+2).eq.1) THEN
+ ig=ig+1
+ gthetai=0.0D0
+ do j=i+1,nres-1
+ ind=ind+1
+ do k=1,3
+ gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
+ gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg)
+ enddo
+ enddo
+ g(ig)=gthetai
+ ELSE
+ ind=ind+nres-1-i
+ ENDIF
+ enddo
+
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ IF (mask_side(i).eq.1) THEN
+ ig=ig+1
+ galphai=0.0D0
+ do k=1,3
+ galphai=galphai+dxds(k,i)*gradx(k,i,icg)
+ enddo
+ g(ig)=galphai
+ ENDIF
+ endif
+ enddo
+
+
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ IF (mask_side(i).eq.1) THEN
+ ig=ig+1
+ gomegai=0.0D0
+ do k=1,3
+ gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
+ enddo
+ g(ig)=gomegai
+ ENDIF
+ endif
+ enddo
+
+C
+C Add the components corresponding to local energy terms.
+C
+
+ ig=0
+ igall=0
+ do i=4,nres
+ igall=igall+1
+ if (mask_phi(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ enddo
+
+ do i=3,nres
+ igall=igall+1
+ if (mask_theta(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ enddo
+
+ do ij=1,2
+ do i=2,nres-1
+ if (itype(i).ne.10) then
+ igall=igall+1
+ if (mask_side(i).eq.1) then
+ ig=ig+1
+ g(ig)=g(ig)+gloc(igall,icg)
+ endif
+ endif
+ enddo
+ enddo
+
+cd do i=1,ig
+cd write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i)
+cd enddo
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egb1(evdw)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.CONTROL'
+ logical lprn
+ evdw=0.0D0
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ lprn=.false.
+c if (icall.eq.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+
+
+ itypi=itype(i)
+ itypi1=itype(i+1)
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=dsc_inv(itypi)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
+ ind=ind+1
+ itypj=itype(j)
+ dscj_inv=dsc_inv(itypj)
+ sig0ij=sigma(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+sig0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+cd & restyp(itypi),i,restyp(itypj),j,
+cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa(itypi,itypj)
+ e2=fac*bb(itypi,itypj)
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+ evdw=evdw+evdwij
+ if (lprn) then
+ sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+cd & restyp(itypi),i,restyp(itypj),j,
+cd & epsi,sigm,chi1,chi2,chip1,chip2,
+cd & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+cd & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+cd & evdwij
+ endif
+
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'evdw',i,j,evdwij
+
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+ call sc_grad
+ ENDIF
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ end
+C-----------------------------------------------------------------------------
--- /dev/null
+c---------------------------------
+ subroutine csa_read
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+
+ open(icsa_in,file=csa_in,status="old",err=100)
+ read(icsa_in,*) nconf
+ read(icsa_in,*) jstart,jend
+ read(icsa_in,*) nstmax
+ read(icsa_in,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+ read(icsa_in,*) nran0,nran1,irr
+ read(icsa_in,*) nseed
+ read(icsa_in,*) ntotal,cut1,cut2
+ read(icsa_in,*) estop
+ read(icsa_in,*) icmax,irestart
+ read(icsa_in,*) ntbankm,dele,difcut
+ read(icsa_in,*) iref,rmscut,pnccut
+ read(icsa_in,*) ndiff
+ close(icsa_in)
+
+ return
+
+ 100 continue
+ return
+ end
+c---------------------------------
+ subroutine initial_write
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+
+ open(icsa_seed,file=csa_seed,status="unknown")
+ write(icsa_seed,*) "seed"
+ close(31)
+#if defined(AIX) || defined(PGI)
+ open(icsa_history,file=csa_history,status="unknown",
+ & position="append")
+#else
+ open(icsa_history,file=csa_history,status="unknown",
+ & access="append")
+#endif
+ write(icsa_history,*) nconf
+ write(icsa_history,*) jstart,jend
+ write(icsa_history,*) nstmax
+ write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+ write(icsa_history,*) nran0,nran1,irr
+ write(icsa_history,*) nseed
+ write(icsa_history,*) ntotal,cut1,cut2
+ write(icsa_history,*) estop
+ write(icsa_history,*) icmax,irestart
+ write(icsa_history,*) ntbankm,dele,difcut
+ write(icsa_history,*) iref,rmscut,pnccut
+ write(icsa_history,*) ndiff
+
+ write(icsa_history,*)
+ close(icsa_history)
+
+ open(icsa_bank1,file=csa_bank1,status="unknown")
+ write(icsa_bank1,*) 0
+ close(icsa_bank1)
+
+ return
+ end
+c---------------------------------
+ subroutine restart_write
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+
+#if defined(AIX) || defined(PGI)
+ open(icsa_history,file=csa_history,position="append")
+#else
+ open(icsa_history,file=csa_history,access="append")
+#endif
+ write(icsa_history,*)
+ write(icsa_history,*) "This is restart"
+ write(icsa_history,*)
+ write(icsa_history,*) nconf
+ write(icsa_history,*) jstart,jend
+ write(icsa_history,*) nstmax
+ write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+ write(icsa_history,*) nran0,nran1,irr
+ write(icsa_history,*) nseed
+ write(icsa_history,*) ntotal,cut1,cut2
+ write(icsa_history,*) estop
+ write(icsa_history,*) icmax,irestart
+ write(icsa_history,*) ntbankm,dele,difcut
+ write(icsa_history,*) iref,rmscut,pnccut
+ write(icsa_history,*) ndiff
+ write(icsa_history,*)
+ write(icsa_history,*) "irestart is: ", irestart
+
+ write(icsa_history,*)
+ close(icsa_history)
+
+ return
+ end
+c---------------------------------
--- /dev/null
+ subroutine sumsl(n, d, x, calcf, calcg, iv, liv, lv, v,
+ 1 uiparm, urparm, ufparm)
+c
+c *** minimize general unconstrained objective function using ***
+c *** analytic gradient and hessian approx. from secant update ***
+c
+ integer n, liv, lv
+ integer iv(liv), uiparm(1)
+ double precision d(n), x(n), v(lv), urparm(1)
+c dimension v(71 + n*(n+15)/2), uiparm(*), urparm(*)
+ external calcf, calcg, ufparm
+c
+c *** purpose ***
+c
+c this routine interacts with subroutine sumit in an attempt
+c to find an n-vector x* that minimizes the (unconstrained)
+c objective function computed by calcf. (often the x* found is
+c a local minimizer rather than a global one.)
+c
+c-------------------------- parameter usage --------------------------
+c
+c n........ (input) the number of variables on which f depends, i.e.,
+c the number of components in x.
+c d........ (input/output) a scale vector such that d(i)*x(i),
+c i = 1,2,...,n, are all in comparable units.
+c d can strongly affect the behavior of sumsl.
+c finding the best choice of d is generally a trial-
+c and-error process. choosing d so that d(i)*x(i)
+c has about the same value for all i often works well.
+c the defaults provided by subroutine deflt (see i
+c below) require the caller to supply d.
+c x........ (input/output) before (initially) calling sumsl, the call-
+c er should set x to an initial guess at x*. when
+c sumsl returns, x contains the best point so far
+c found, i.e., the one that gives the least value so
+c far seen for f(x).
+c calcf.... (input) a subroutine that, given x, computes f(x). calcf
+c must be declared external in the calling program.
+c it is invoked by
+c call calcf(n, x, nf, f, uiparm, urparm, ufparm)
+c when calcf is called, nf is the invocation
+c count for calcf. nf is included for possible use
+c with calcg. if x is out of bounds (e.g., if it
+c would cause overflow in computing f(x)), then calcf
+c should set nf to 0. this will cause a shorter step
+c to be attempted. (if x is in bounds, then calcf
+c should not change nf.) the other parameters are as
+c described above and below. calcf should not change
+c n, p, or x.
+c calcg.... (input) a subroutine that, given x, computes g(x), the gra-
+c dient of f at x. calcg must be declared external in
+c the calling program. it is invoked by
+c call calcg(n, x, nf, g, uiparm, urparm, ufaprm)
+c when calcg is called, nf is the invocation
+c count for calcf at the time f(x) was evaluated. the
+c x passed to calcg is usually the one passed to calcf
+c on either its most recent invocation or the one
+c prior to it. if calcf saves intermediate results
+c for use by calcg, then it is possible to tell from
+c nf whether they are valid for the current x (or
+c which copy is valid if two copies are kept). if g
+c cannot be computed at x, then calcg should set nf to
+c 0. in this case, sumsl will return with iv(1) = 65.
+c (if g can be computed at x, then calcg should not
+c changed nf.) the other parameters to calcg are as
+c described above and below. calcg should not change
+c n or x.
+c iv....... (input/output) an integer value array of length liv (see
+c below) that helps control the sumsl algorithm and
+c that is used to store various intermediate quanti-
+c ties. of particular interest are the initialization/
+c return code iv(1) and the entries in iv that control
+c printing and limit the number of iterations and func-
+c tion evaluations. see the section on iv input
+c values below.
+c liv...... (input) length of iv array. must be at least 60. if li
+c is too small, then sumsl returns with iv(1) = 15.
+c when sumsl returns, the smallest allowed value of
+c liv is stored in iv(lastiv) -- see the section on
+c iv output values below. (this is intended for use
+c with extensions of sumsl that handle constraints.)
+c lv....... (input) length of v array. must be at least 71+n*(n+15)/2.
+c (at least 77+n*(n+17)/2 for smsno, at least
+c 78+n*(n+12) for humsl). if lv is too small, then
+c sumsl returns with iv(1) = 16. when sumsl returns,
+c the smallest allowed value of lv is stored in
+c iv(lastv) -- see the section on iv output values
+c below.
+c v........ (input/output) a floating-point value array of length l
+c (see below) that helps control the sumsl algorithm
+c and that is used to store various intermediate
+c quantities. of particular interest are the entries
+c in v that limit the length of the first step
+c attempted (lmax0) and specify convergence tolerances
+c (afctol, lmaxs, rfctol, sctol, xctol, xftol).
+c uiparm... (input) user integer parameter array passed without change
+c to calcf and calcg.
+c urparm... (input) user floating-point parameter array passed without
+c change to calcf and calcg.
+c ufparm... (input) user external subroutine or function passed without
+c change to calcf and calcg.
+c
+c *** iv input values (from subroutine deflt) ***
+c
+c iv(1)... on input, iv(1) should have a value between 0 and 14......
+c 0 and 12 mean this is a fresh start. 0 means that
+c deflt(2, iv, liv, lv, v)
+c is to be called to provide all default values to iv and
+c v. 12 (the value that deflt assigns to iv(1)) means the
+c caller has already called deflt and has possibly changed
+c some iv and/or v entries to non-default values.
+c 13 means deflt has been called and that sumsl (and
+c sumit) should only do their storage allocation. that is,
+c they should set the output components of iv that tell
+c where various subarrays arrays of v begin, such as iv(g)
+c (and, for humsl and humit only, iv(dtol)), and return.
+c 14 means that a storage has been allocated (by a call
+c with iv(1) = 13) and that the algorithm should be
+c started. when called with iv(1) = 13, sumsl returns
+c iv(1) = 14 unless liv or lv is too small (or n is not
+c positive). default = 12.
+c iv(inith).... iv(25) tells whether the hessian approximation h should
+c be initialized. 1 (the default) means sumit should
+c initialize h to the diagonal matrix whose i-th diagonal
+c element is d(i)**2. 0 means the caller has supplied a
+c cholesky factor l of the initial hessian approximation
+c h = l*(l**t) in v, starting at v(iv(lmat)) = v(iv(42))
+c (and stored compactly by rows). note that iv(lmat) may
+c be initialized by calling sumsl with iv(1) = 13 (see
+c the iv(1) discussion above). default = 1.
+c iv(mxfcal)... iv(17) gives the maximum number of function evaluations
+c (calls on calcf) allowed. if this number does not suf-
+c fice, then sumsl returns with iv(1) = 9. default = 200.
+c iv(mxiter)... iv(18) gives the maximum number of iterations allowed.
+c it also indirectly limits the number of gradient evalua-
+c tions (calls on calcg) to iv(mxiter) + 1. if iv(mxiter)
+c iterations do not suffice, then sumsl returns with
+c iv(1) = 10. default = 150.
+c iv(outlev)... iv(19) controls the number and length of iteration sum-
+c mary lines printed (by itsum). iv(outlev) = 0 means do
+c not print any summary lines. otherwise, print a summary
+c line after each abs(iv(outlev)) iterations. if iv(outlev)
+c is positive, then summary lines of length 78 (plus carri-
+c age control) are printed, including the following... the
+c iteration and function evaluation counts, f = the current
+c function value, relative difference in function values
+c achieved by the latest step (i.e., reldf = (f0-v(f))/f01,
+c where f01 is the maximum of abs(v(f)) and abs(v(f0)) and
+c v(f0) is the function value from the previous itera-
+c tion), the relative function reduction predicted for the
+c step just taken (i.e., preldf = v(preduc) / f01, where
+c v(preduc) is described below), the scaled relative change
+c in x (see v(reldx) below), the step parameter for the
+c step just taken (stppar = 0 means a full newton step,
+c between 0 and 1 means a relaxed newton step, between 1
+c and 2 means a double dogleg step, greater than 2 means
+c a scaled down cauchy step -- see subroutine dbldog), the
+c 2-norm of the scale vector d times the step just taken
+c (see v(dstnrm) below), and npreldf, i.e.,
+c v(nreduc)/f01, where v(nreduc) is described below -- if
+c npreldf is positive, then it is the relative function
+c reduction predicted for a newton step (one with
+c stppar = 0). if npreldf is negative, then it is the
+c negative of the relative function reduction predicted
+c for a step computed with step bound v(lmaxs) for use in
+c testing for singular convergence.
+c if iv(outlev) is negative, then lines of length 50
+c are printed, including only the first 6 items listed
+c above (through reldx).
+c default = 1.
+c iv(parprt)... iv(20) = 1 means print any nondefault v values on a
+c fresh start or any changed v values on a restart.
+c iv(parprt) = 0 means skip this printing. default = 1.
+c iv(prunit)... iv(21) is the output unit number on which all printing
+c is done. iv(prunit) = 0 means suppress all printing.
+c default = standard output unit (unit 6 on most systems).
+c iv(solprt)... iv(22) = 1 means print out the value of x returned (as
+c well as the gradient and the scale vector d).
+c iv(solprt) = 0 means skip this printing. default = 1.
+c iv(statpr)... iv(23) = 1 means print summary statistics upon return-
+c ing. these consist of the function value, the scaled
+c relative change in x caused by the most recent step (see
+c v(reldx) below), the number of function and gradient
+c evaluations (calls on calcf and calcg), and the relative
+c function reductions predicted for the last step taken and
+c for a newton step (or perhaps a step bounded by v(lmaxs)
+c -- see the descriptions of preldf and npreldf under
+c iv(outlev) above).
+c iv(statpr) = 0 means skip this printing.
+c iv(statpr) = -1 means skip this printing as well as that
+c of the one-line termination reason message. default = 1.
+c iv(x0prt).... iv(24) = 1 means print the initial x and scale vector d
+c (on a fresh start only). iv(x0prt) = 0 means skip this
+c printing. default = 1.
+c
+c *** (selected) iv output values ***
+c
+c iv(1)........ on output, iv(1) is a return code....
+c 3 = x-convergence. the scaled relative difference (see
+c v(reldx)) between the current parameter vector x and
+c a locally optimal parameter vector is very likely at
+c most v(xctol).
+c 4 = relative function convergence. the relative differ-
+c ence between the current function value and its lo-
+c cally optimal value is very likely at most v(rfctol).
+c 5 = both x- and relative function convergence (i.e., the
+c conditions for iv(1) = 3 and iv(1) = 4 both hold).
+c 6 = absolute function convergence. the current function
+c value is at most v(afctol) in absolute value.
+c 7 = singular convergence. the hessian near the current
+c iterate appears to be singular or nearly so, and a
+c step of length at most v(lmaxs) is unlikely to yield
+c a relative function decrease of more than v(sctol).
+c 8 = false convergence. the iterates appear to be converg-
+c ing to a noncritical point. this may mean that the
+c convergence tolerances (v(afctol), v(rfctol),
+c v(xctol)) are too small for the accuracy to which
+c the function and gradient are being computed, that
+c there is an error in computing the gradient, or that
+c the function or gradient is discontinuous near x.
+c 9 = function evaluation limit reached without other con-
+c vergence (see iv(mxfcal)).
+c 10 = iteration limit reached without other convergence
+c (see iv(mxiter)).
+c 11 = stopx returned .true. (external interrupt). see the
+c usage notes below.
+c 14 = storage has been allocated (after a call with
+c iv(1) = 13).
+c 17 = restart attempted with n changed.
+c 18 = d has a negative component and iv(dtype) .le. 0.
+c 19...43 = v(iv(1)) is out of range.
+c 63 = f(x) cannot be computed at the initial x.
+c 64 = bad parameters passed to assess (which should not
+c occur).
+c 65 = the gradient could not be computed at x (see calcg
+c above).
+c 67 = bad first parameter to deflt.
+c 80 = iv(1) was out of range.
+c 81 = n is not positive.
+c iv(g)........ iv(28) is the starting subscript in v of the current
+c gradient vector (the one corresponding to x).
+c iv(lastiv)... iv(44) is the least acceptable value of liv. (it is
+c only set if liv is at least 44.)
+c iv(lastv).... iv(45) is the least acceptable value of lv. (it is
+c only set if liv is large enough, at least iv(lastiv).)
+c iv(nfcall)... iv(6) is the number of calls so far made on calcf (i.e.,
+c function evaluations).
+c iv(ngcall)... iv(30) is the number of gradient evaluations (calls on
+c calcg).
+c iv(niter).... iv(31) is the number of iterations performed.
+c
+c *** (selected) v input values (from subroutine deflt) ***
+c
+c v(bias)..... v(43) is the bias parameter used in subroutine dbldog --
+c see that subroutine for details. default = 0.8.
+c v(afctol)... v(31) is the absolute function convergence tolerance.
+c if sumsl finds a point where the function value is less
+c than v(afctol) in absolute value, and if sumsl does not
+c return with iv(1) = 3, 4, or 5, then it returns with
+c iv(1) = 6. this test can be turned off by setting
+c v(afctol) to zero. default = max(10**-20, machep**2),
+c where machep is the unit roundoff.
+c v(dinit).... v(38), if nonnegative, is the value to which the scale
+c vector d is initialized. default = -1.
+c v(lmax0).... v(35) gives the maximum 2-norm allowed for d times the
+c very first step that sumsl attempts. this parameter can
+c markedly affect the performance of sumsl.
+c v(lmaxs).... v(36) is used in testing for singular convergence -- if
+c the function reduction predicted for a step of length
+c bounded by v(lmaxs) is at most v(sctol) * abs(f0), where
+c f0 is the function value at the start of the current
+c iteration, and if sumsl does not return with iv(1) = 3,
+c 4, 5, or 6, then it returns with iv(1) = 7. default = 1.
+c v(rfctol)... v(32) is the relative function convergence tolerance.
+c if the current model predicts a maximum possible function
+c reduction (see v(nreduc)) of at most v(rfctol)*abs(f0)
+c at the start of the current iteration, where f0 is the
+c then current function value, and if the last step attempt-
+c ed achieved no more than twice the predicted function
+c decrease, then sumsl returns with iv(1) = 4 (or 5).
+c default = max(10**-10, machep**(2/3)), where machep is
+c the unit roundoff.
+c v(sctol).... v(37) is the singular convergence tolerance -- see the
+c description of v(lmaxs) above.
+c v(tuner1)... v(26) helps decide when to check for false convergence.
+c this is done if the actual function decrease from the
+c current step is no more than v(tuner1) times its predict-
+c ed value. default = 0.1.
+c v(xctol).... v(33) is the x-convergence tolerance. if a newton step
+c (see v(nreduc)) is tried that has v(reldx) .le. v(xctol)
+c and if this step yields at most twice the predicted func-
+c tion decrease, then sumsl returns with iv(1) = 3 (or 5).
+c (see the description of v(reldx) below.)
+c default = machep**0.5, where machep is the unit roundoff.
+c v(xftol).... v(34) is the false convergence tolerance. if a step is
+c tried that gives no more than v(tuner1) times the predict-
+c ed function decrease and that has v(reldx) .le. v(xftol),
+c and if sumsl does not return with iv(1) = 3, 4, 5, 6, or
+c 7, then it returns with iv(1) = 8. (see the description
+c of v(reldx) below.) default = 100*machep, where
+c machep is the unit roundoff.
+c v(*)........ deflt supplies to v a number of tuning constants, with
+c which it should ordinarily be unnecessary to tinker. see
+c section 17 of version 2.2 of the nl2sol usage summary
+c (i.e., the appendix to ref. 1) for details on v(i),
+c i = decfac, incfac, phmnfc, phmxfc, rdfcmn, rdfcmx,
+c tuner2, tuner3, tuner4, tuner5.
+c
+c *** (selected) v output values ***
+c
+c v(dgnorm)... v(1) is the 2-norm of (diag(d)**-1)*g, where g is the
+c most recently computed gradient.
+c v(dstnrm)... v(2) is the 2-norm of diag(d)*step, where step is the
+c current step.
+c v(f)........ v(10) is the current function value.
+c v(f0)....... v(13) is the function value at the start of the current
+c iteration.
+c v(nreduc)... v(6), if positive, is the maximum function reduction
+c possible according to the current model, i.e., the func-
+c tion reduction predicted for a newton step (i.e.,
+c step = -h**-1 * g, where g is the current gradient and
+c h is the current hessian approximation).
+c if v(nreduc) is negative, then it is the negative of
+c the function reduction predicted for a step computed with
+c a step bound of v(lmaxs) for use in testing for singular
+c convergence.
+c v(preduc)... v(7) is the function reduction predicted (by the current
+c quadratic model) for the current step. this (divided by
+c v(f0)) is used in testing for relative function
+c convergence.
+c v(reldx).... v(17) is the scaled relative change in x caused by the
+c current step, computed as
+c max(abs(d(i)*(x(i)-x0(i)), 1 .le. i .le. p) /
+c max(d(i)*(abs(x(i))+abs(x0(i))), 1 .le. i .le. p),
+c where x = x0 + step.
+c
+c------------------------------- notes -------------------------------
+c
+c *** algorithm notes ***
+c
+c this routine uses a hessian approximation computed from the
+c bfgs update (see ref 3). only a cholesky factor of the hessian
+c approximation is stored, and this is updated using ideas from
+c ref. 4. steps are computed by the double dogleg scheme described
+c in ref. 2. the steps are assessed as in ref. 1.
+c
+c *** usage notes ***
+c
+c after a return with iv(1) .le. 11, it is possible to restart,
+c i.e., to change some of the iv and v input values described above
+c and continue the algorithm from the point where it was interrupt-
+c ed. iv(1) should not be changed, nor should any entries of i
+c and v other than the input values (those supplied by deflt).
+c those who do not wish to write a calcg which computes the
+c gradient analytically should call smsno rather than sumsl.
+c smsno uses finite differences to compute an approximate gradient.
+c those who would prefer to provide f and g (the function and
+c gradient) by reverse communication rather than by writing subrou-
+c tines calcf and calcg may call on sumit directly. see the com-
+c ments at the beginning of sumit.
+c those who use sumsl interactively may wish to supply their
+c own stopx function, which should return .true. if the break key
+c has been pressed since stopx was last invoked. this makes it
+c possible to externally interrupt sumsl (which will return with
+c iv(1) = 11 if stopx returns .true.).
+c storage for g is allocated at the end of v. thus the caller
+c may make v longer than specified above and may allow calcg to use
+c elements of g beyond the first n as scratch storage.
+c
+c *** portability notes ***
+c
+c the sumsl distribution tape contains both single- and double-
+c precision versions of the sumsl source code, so it should be un-
+c necessary to change precisions.
+c only the functions imdcon and rmdcon contain machine-dependent
+c constants. to change from one machine to another, it should
+c suffice to change the (few) relevant lines in these functions.
+c intrinsic functions are explicitly declared. on certain com-
+c puters (e.g. univac), it may be necessary to comment out these
+c declarations. so that this may be done automatically by a simple
+c program, such declarations are preceded by a comment having c/+
+c in columns 1-3 and blanks in columns 4-72 and are followed by
+c a comment having c/ in columns 1 and 2 and blanks in columns 3-72.
+c the sumsl source code is expressed in 1966 ansi standard
+c fortran. it may be converted to fortran 77 by commenting out all
+c lines that fall between a line having c/6 in columns 1-3 and a
+c line having c/7 in columns 1-3 and by removing (i.e., replacing
+c by a blank) the c in column 1 of the lines that follow the c/7
+c line and precede a line having c/ in columns 1-2 and blanks in
+c columns 3-72. these changes convert some data statements into
+c parameter statements, convert some variables from real to
+c character*4, and make the data statements that initialize these
+c variables use character strings delimited by primes instead
+c of hollerith constants. (such variables and data statements
+c appear only in modules itsum and parck. parameter statements
+c appear nearly everywhere.) these changes also add save state-
+c ments for variables given machine-dependent constants by rmdcon.
+c
+c *** references ***
+c
+c 1. dennis, j.e., gay, d.m., and welsch, r.e. (1981), algorithm 573 --
+c an adaptive nonlinear least-squares algorithm, acm trans.
+c math. software 7, pp. 369-383.
+c
+c 2. dennis, j.e., and mei, h.h.w. (1979), two new unconstrained opti-
+c mization algorithms which use function and gradient
+c values, j. optim. theory applic. 28, pp. 453-482.
+c
+c 3. dennis, j.e., and more, j.j. (1977), quasi-newton methods, motiva-
+c tion and theory, siam rev. 19, pp. 46-89.
+c
+c 4. goldfarb, d. (1976), factorized variable metric methods for uncon-
+c strained optimization, math. comput. 30, pp. 796-811.
+c
+c *** general ***
+c
+c coded by david m. gay (winter 1980). revised summer 1982.
+c this subroutine was written in connection with research
+c supported in part by the national science foundation under
+c grants mcs-7600324, dcr75-10143, 76-14311dss, mcs76-11989,
+c and mcs-7906671.
+c.
+c
+c---------------------------- declarations ---------------------------
+c
+ external deflt, sumit
+c
+c deflt... supplies default iv and v input components.
+c sumit... reverse-communication routine that carries out sumsl algo-
+c rithm.
+c
+ integer g1, iv1, nf
+ double precision f
+c
+c *** subscripts for iv ***
+c
+ integer nextv, nfcall, nfgcal, g, toobig, vneed
+c
+c/6
+c data nextv/47/, nfcall/6/, nfgcal/7/, g/28/, toobig/2/, vneed/4/
+c/7
+ parameter (nextv=47, nfcall=6, nfgcal=7, g=28, toobig=2, vneed=4)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v)
+ iv1 = iv(1)
+ if (iv1 .eq. 12 .or. iv1 .eq. 13) iv(vneed) = iv(vneed) + n
+ if (iv1 .eq. 14) go to 10
+ if (iv1 .gt. 2 .and. iv1 .lt. 12) go to 10
+ g1 = 1
+ if (iv1 .eq. 12) iv(1) = 13
+ go to 20
+c
+ 10 g1 = iv(g)
+c
+ 20 call sumit(d, f, v(g1), iv, liv, lv, n, v, x)
+ if (iv(1) - 2) 30, 40, 50
+c
+ 30 nf = iv(nfcall)
+ call calcf(n, x, nf, f, uiparm, urparm, ufparm)
+ if (nf .le. 0) iv(toobig) = 1
+ go to 20
+c
+ 40 call calcg(n, x, iv(nfgcal), v(g1), uiparm, urparm, ufparm)
+ go to 20
+c
+ 50 if (iv(1) .ne. 14) go to 999
+c
+c *** storage allocation
+c
+ iv(g) = iv(nextv)
+ iv(nextv) = iv(g) + n
+ if (iv1 .ne. 13) go to 10
+c
+ 999 return
+c *** last card of sumsl follows ***
+ end
+ subroutine sumit(d, fx, g, iv, liv, lv, n, v, x)
+c
+c *** carry out sumsl (unconstrained minimization) iterations, using
+c *** double-dogleg/bfgs steps.
+c
+c *** parameter declarations ***
+c
+ integer liv, lv, n
+ integer iv(liv)
+ double precision d(n), fx, g(n), v(lv), x(n)
+c
+c-------------------------- parameter usage --------------------------
+c
+c d.... scale vector.
+c fx... function value.
+c g.... gradient vector.
+c iv... integer value array.
+c liv.. length of iv (at least 60).
+c lv... length of v (at least 71 + n*(n+13)/2).
+c n.... number of variables (components in x and g).
+c v.... floating-point value array.
+c x.... vector of parameters to be optimized.
+c
+c *** discussion ***
+c
+c parameters iv, n, v, and x are the same as the corresponding
+c ones to sumsl (which see), except that v can be shorter (since
+c the part of v that sumsl uses for storing g is not needed).
+c moreover, compared with sumsl, iv(1) may have the two additional
+c output values 1 and 2, which are explained below, as is the use
+c of iv(toobig) and iv(nfgcal). the value iv(g), which is an
+c output value from sumsl (and smsno), is not referenced by
+c sumit or the subroutines it calls.
+c fx and g need not have been initialized when sumit is called
+c with iv(1) = 12, 13, or 14.
+c
+c iv(1) = 1 means the caller should set fx to f(x), the function value
+c at x, and call sumit again, having changed none of the
+c other parameters. an exception occurs if f(x) cannot be
+c (e.g. if overflow would occur), which may happen because
+c of an oversized step. in this case the caller should set
+c iv(toobig) = iv(2) to 1, which will cause sumit to ig-
+c nore fx and try a smaller step. the parameter nf that
+c sumsl passes to calcf (for possible use by calcg) is a
+c copy of iv(nfcall) = iv(6).
+c iv(1) = 2 means the caller should set g to g(x), the gradient vector
+c of f at x, and call sumit again, having changed none of
+c the other parameters except possibly the scale vector d
+c when iv(dtype) = 0. the parameter nf that sumsl passes
+c to calcg is iv(nfgcal) = iv(7). if g(x) cannot be
+c evaluated, then the caller may set iv(nfgcal) to 0, in
+c which case sumit will return with iv(1) = 65.
+c.
+c *** general ***
+c
+c coded by david m. gay (december 1979). revised sept. 1982.
+c this subroutine was written in connection with research supported
+c in part by the national science foundation under grants
+c mcs-7600324 and mcs-7906671.
+c
+c (see sumsl for references.)
+c
+c+++++++++++++++++++++++++++ declarations ++++++++++++++++++++++++++++
+c
+c *** local variables ***
+c
+ integer dg1, dummy, g01, i, k, l, lstgst, nwtst1, step1,
+ 1 temp1, w, x01, z
+ double precision t
+c
+c *** constants ***
+c
+ double precision half, negone, one, onep2, zero
+c
+c *** no intrinsic functions ***
+c
+c *** external functions and subroutines ***
+c
+ external assst, dbdog, deflt, dotprd, itsum, litvmu, livmul,
+ 1 ltvmul, lupdat, lvmul, parck, reldst, stopx, vaxpy,
+ 2 vcopy, vscopy, vvmulp, v2norm, wzbfgs
+ logical stopx
+ double precision dotprd, reldst, v2norm
+c
+c assst.... assesses candidate step.
+c dbdog.... computes double-dogleg (candidate) step.
+c deflt.... supplies default iv and v input components.
+c dotprd... returns inner product of two vectors.
+c itsum.... prints iteration summary and info on initial and final x.
+c litvmu... multiplies inverse transpose of lower triangle times vector.
+c livmul... multiplies inverse of lower triangle times vector.
+c ltvmul... multiplies transpose of lower triangle times vector.
+c lupdt.... updates cholesky factor of hessian approximation.
+c lvmul.... multiplies lower triangle times vector.
+c parck.... checks validity of input iv and v values.
+c reldst... computes v(reldx) = relative step size.
+c stopx.... returns .true. if the break key has been pressed.
+c vaxpy.... computes scalar times one vector plus another.
+c vcopy.... copies one vector to another.
+c vscopy... sets all elements of a vector to a scalar.
+c vvmulp... multiplies vector by vector raised to power (componentwise).
+c v2norm... returns the 2-norm of a vector.
+c wzbfgs... computes w and z for lupdat corresponding to bfgs update.
+c
+c *** subscripts for iv and v ***
+c
+ integer afctol
+ integer cnvcod, dg, dgnorm, dinit, dstnrm, dst0, f, f0, fdif,
+ 1 gthg, gtstep, g0, incfac, inith, irc, kagqt, lmat, lmax0,
+ 2 lmaxs, mode, model, mxfcal, mxiter, nextv, nfcall, nfgcal,
+ 3 ngcall, niter, nreduc, nwtstp, preduc, radfac, radinc,
+ 4 radius, rad0, reldx, restor, step, stglim, stlstg, toobig,
+ 5 tuner4, tuner5, vneed, xirc, x0
+c
+c *** iv subscript values ***
+c
+c/6
+c data cnvcod/55/, dg/37/, g0/48/, inith/25/, irc/29/, kagqt/33/,
+c 1 mode/35/, model/5/, mxfcal/17/, mxiter/18/, nfcall/6/,
+c 2 nfgcal/7/, ngcall/30/, niter/31/, nwtstp/34/, radinc/8/,
+c 3 restor/9/, step/40/, stglim/11/, stlstg/41/, toobig/2/,
+c 4 vneed/4/, xirc/13/, x0/43/
+c/7
+ parameter (cnvcod=55, dg=37, g0=48, inith=25, irc=29, kagqt=33,
+ 1 mode=35, model=5, mxfcal=17, mxiter=18, nfcall=6,
+ 2 nfgcal=7, ngcall=30, niter=31, nwtstp=34, radinc=8,
+ 3 restor=9, step=40, stglim=11, stlstg=41, toobig=2,
+ 4 vneed=4, xirc=13, x0=43)
+c/
+c
+c *** v subscript values ***
+c
+c/6
+c data afctol/31/
+c data dgnorm/1/, dinit/38/, dstnrm/2/, dst0/3/, f/10/, f0/13/,
+c 1 fdif/11/, gthg/44/, gtstep/4/, incfac/23/, lmat/42/,
+c 2 lmax0/35/, lmaxs/36/, nextv/47/, nreduc/6/, preduc/7/,
+c 3 radfac/16/, radius/8/, rad0/9/, reldx/17/, tuner4/29/,
+c 4 tuner5/30/
+c/7
+ parameter (afctol=31)
+ parameter (dgnorm=1, dinit=38, dstnrm=2, dst0=3, f=10, f0=13,
+ 1 fdif=11, gthg=44, gtstep=4, incfac=23, lmat=42,
+ 2 lmax0=35, lmaxs=36, nextv=47, nreduc=6, preduc=7,
+ 3 radfac=16, radius=8, rad0=9, reldx=17, tuner4=29,
+ 4 tuner5=30)
+c/
+c
+c/6
+c data half/0.5d+0/, negone/-1.d+0/, one/1.d+0/, onep2/1.2d+0/,
+c 1 zero/0.d+0/
+c/7
+ parameter (half=0.5d+0, negone=-1.d+0, one=1.d+0, onep2=1.2d+0,
+ 1 zero=0.d+0)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+C Following SAVE statement inserted.
+ save l
+ i = iv(1)
+ if (i .eq. 1) go to 50
+ if (i .eq. 2) go to 60
+c
+c *** check validity of iv and v input values ***
+c
+ if (iv(1) .eq. 0) call deflt(2, iv, liv, lv, v)
+ if (iv(1) .eq. 12 .or. iv(1) .eq. 13)
+ 1 iv(vneed) = iv(vneed) + n*(n+13)/2
+ call parck(2, d, iv, liv, lv, n, v)
+ i = iv(1) - 2
+ if (i .gt. 12) go to 999
+ go to (180, 180, 180, 180, 180, 180, 120, 90, 120, 10, 10, 20), i
+c
+c *** storage allocation ***
+c
+10 l = iv(lmat)
+ iv(x0) = l + n*(n+1)/2
+ iv(step) = iv(x0) + n
+ iv(stlstg) = iv(step) + n
+ iv(g0) = iv(stlstg) + n
+ iv(nwtstp) = iv(g0) + n
+ iv(dg) = iv(nwtstp) + n
+ iv(nextv) = iv(dg) + n
+ if (iv(1) .ne. 13) go to 20
+ iv(1) = 14
+ go to 999
+c
+c *** initialization ***
+c
+ 20 iv(niter) = 0
+ iv(nfcall) = 1
+ iv(ngcall) = 1
+ iv(nfgcal) = 1
+ iv(mode) = -1
+ iv(model) = 1
+ iv(stglim) = 1
+ iv(toobig) = 0
+ iv(cnvcod) = 0
+ iv(radinc) = 0
+ v(rad0) = zero
+ if (v(dinit) .ge. zero) call vscopy(n, d, v(dinit))
+ if (iv(inith) .ne. 1) go to 40
+c
+c *** set the initial hessian approximation to diag(d)**-2 ***
+c
+ l = iv(lmat)
+ call vscopy(n*(n+1)/2, v(l), zero)
+ k = l - 1
+ do 30 i = 1, n
+ k = k + i
+ t = d(i)
+ if (t .le. zero) t = one
+ v(k) = t
+ 30 continue
+c
+c *** compute initial function value ***
+c
+ 40 iv(1) = 1
+ go to 999
+c
+ 50 v(f) = fx
+ if (iv(mode) .ge. 0) go to 180
+ iv(1) = 2
+ if (iv(toobig) .eq. 0) go to 999
+ iv(1) = 63
+ go to 300
+c
+c *** make sure gradient could be computed ***
+c
+ 60 if (iv(nfgcal) .ne. 0) go to 70
+ iv(1) = 65
+ go to 300
+c
+ 70 dg1 = iv(dg)
+ call vvmulp(n, v(dg1), g, d, -1)
+ v(dgnorm) = v2norm(n, v(dg1))
+c
+c *** test norm of gradient ***
+c
+ if (v(dgnorm) .gt. v(afctol)) go to 75
+ iv(irc) = 10
+ iv(cnvcod) = iv(irc) - 4
+c
+ 75 if (iv(cnvcod) .ne. 0) go to 290
+ if (iv(mode) .eq. 0) go to 250
+c
+c *** allow first step to have scaled 2-norm at most v(lmax0) ***
+c
+ v(radius) = v(lmax0)
+c
+ iv(mode) = 0
+c
+c
+c----------------------------- main loop -----------------------------
+c
+c
+c *** print iteration summary, check iteration limit ***
+c
+ 80 call itsum(d, g, iv, liv, lv, n, v, x)
+ 90 k = iv(niter)
+ if (k .lt. iv(mxiter)) go to 100
+ iv(1) = 10
+ go to 300
+c
+c *** update radius ***
+c
+ 100 iv(niter) = k + 1
+ if(k.gt.0)v(radius) = v(radfac) * v(dstnrm)
+c
+c *** initialize for start of next iteration ***
+c
+ g01 = iv(g0)
+ x01 = iv(x0)
+ v(f0) = v(f)
+ iv(irc) = 4
+ iv(kagqt) = -1
+c
+c *** copy x to x0, g to g0 ***
+c
+ call vcopy(n, v(x01), x)
+ call vcopy(n, v(g01), g)
+c
+c *** check stopx and function evaluation limit ***
+c
+C AL 4/30/95
+ dummy=iv(nfcall)
+ 110 if (.not. stopx(dummy)) go to 130
+ iv(1) = 11
+ go to 140
+c
+c *** come here when restarting after func. eval. limit or stopx.
+c
+ 120 if (v(f) .ge. v(f0)) go to 130
+ v(radfac) = one
+ k = iv(niter)
+ go to 100
+c
+ 130 if (iv(nfcall) .lt. iv(mxfcal)) go to 150
+ iv(1) = 9
+ 140 if (v(f) .ge. v(f0)) go to 300
+c
+c *** in case of stopx or function evaluation limit with
+c *** improved v(f), evaluate the gradient at x.
+c
+ iv(cnvcod) = iv(1)
+ go to 240
+c
+c. . . . . . . . . . . . . compute candidate step . . . . . . . . . .
+c
+ 150 step1 = iv(step)
+ dg1 = iv(dg)
+ nwtst1 = iv(nwtstp)
+ if (iv(kagqt) .ge. 0) go to 160
+ l = iv(lmat)
+ call livmul(n, v(nwtst1), v(l), g)
+ v(nreduc) = half * dotprd(n, v(nwtst1), v(nwtst1))
+ call litvmu(n, v(nwtst1), v(l), v(nwtst1))
+ call vvmulp(n, v(step1), v(nwtst1), d, 1)
+ v(dst0) = v2norm(n, v(step1))
+ call vvmulp(n, v(dg1), v(dg1), d, -1)
+ call ltvmul(n, v(step1), v(l), v(dg1))
+ v(gthg) = v2norm(n, v(step1))
+ iv(kagqt) = 0
+ 160 call dbdog(v(dg1), lv, n, v(nwtst1), v(step1), v)
+ if (iv(irc) .eq. 6) go to 180
+c
+c *** check whether evaluating f(x0 + step) looks worthwhile ***
+c
+ if (v(dstnrm) .le. zero) go to 180
+ if (iv(irc) .ne. 5) go to 170
+ if (v(radfac) .le. one) go to 170
+ if (v(preduc) .le. onep2 * v(fdif)) go to 180
+c
+c *** compute f(x0 + step) ***
+c
+ 170 x01 = iv(x0)
+ step1 = iv(step)
+ call vaxpy(n, x, one, v(step1), v(x01))
+ iv(nfcall) = iv(nfcall) + 1
+ iv(1) = 1
+ iv(toobig) = 0
+ go to 999
+c
+c. . . . . . . . . . . . . assess candidate step . . . . . . . . . . .
+c
+ 180 x01 = iv(x0)
+ v(reldx) = reldst(n, d, x, v(x01))
+ call assst(iv, liv, lv, v)
+ step1 = iv(step)
+ lstgst = iv(stlstg)
+ if (iv(restor) .eq. 1) call vcopy(n, x, v(x01))
+ if (iv(restor) .eq. 2) call vcopy(n, v(lstgst), v(step1))
+ if (iv(restor) .ne. 3) go to 190
+ call vcopy(n, v(step1), v(lstgst))
+ call vaxpy(n, x, one, v(step1), v(x01))
+ v(reldx) = reldst(n, d, x, v(x01))
+c
+ 190 k = iv(irc)
+ go to (200,230,230,230,200,210,220,220,220,220,220,220,280,250), k
+c
+c *** recompute step with changed radius ***
+c
+ 200 v(radius) = v(radfac) * v(dstnrm)
+ go to 110
+c
+c *** compute step of length v(lmaxs) for singular convergence test.
+c
+ 210 v(radius) = v(lmaxs)
+ go to 150
+c
+c *** convergence or false convergence ***
+c
+ 220 iv(cnvcod) = k - 4
+ if (v(f) .ge. v(f0)) go to 290
+ if (iv(xirc) .eq. 14) go to 290
+ iv(xirc) = 14
+c
+c. . . . . . . . . . . . process acceptable step . . . . . . . . . . .
+c
+ 230 if (iv(irc) .ne. 3) go to 240
+ step1 = iv(step)
+ temp1 = iv(stlstg)
+c
+c *** set temp1 = hessian * step for use in gradient tests ***
+c
+ l = iv(lmat)
+ call ltvmul(n, v(temp1), v(l), v(step1))
+ call lvmul(n, v(temp1), v(l), v(temp1))
+c
+c *** compute gradient ***
+c
+ 240 iv(ngcall) = iv(ngcall) + 1
+ iv(1) = 2
+ go to 999
+c
+c *** initializations -- g0 = g - g0, etc. ***
+c
+ 250 g01 = iv(g0)
+ call vaxpy(n, v(g01), negone, v(g01), g)
+ step1 = iv(step)
+ temp1 = iv(stlstg)
+ if (iv(irc) .ne. 3) go to 270
+c
+c *** set v(radfac) by gradient tests ***
+c
+c *** set temp1 = diag(d)**-1 * (hessian*step + (g(x0)-g(x))) ***
+c
+ call vaxpy(n, v(temp1), negone, v(g01), v(temp1))
+ call vvmulp(n, v(temp1), v(temp1), d, -1)
+c
+c *** do gradient tests ***
+c
+ if (v2norm(n, v(temp1)) .le. v(dgnorm) * v(tuner4))
+ 1 go to 260
+ if (dotprd(n, g, v(step1))
+ 1 .ge. v(gtstep) * v(tuner5)) go to 270
+ 260 v(radfac) = v(incfac)
+c
+c *** update h, loop ***
+c
+ 270 w = iv(nwtstp)
+ z = iv(x0)
+ l = iv(lmat)
+ call wzbfgs(v(l), n, v(step1), v(w), v(g01), v(z))
+c
+c ** use the n-vectors starting at v(step1) and v(g01) for scratch..
+ call lupdat(v(temp1), v(step1), v(l), v(g01), v(l), n, v(w), v(z))
+ iv(1) = 2
+ go to 80
+c
+c. . . . . . . . . . . . . . misc. details . . . . . . . . . . . . . .
+c
+c *** bad parameters to assess ***
+c
+ 280 iv(1) = 64
+ go to 300
+c
+c *** print summary of final iteration and other requested items ***
+c
+ 290 iv(1) = iv(cnvcod)
+ iv(cnvcod) = 0
+ 300 call itsum(d, g, iv, liv, lv, n, v, x)
+c
+ 999 return
+c
+c *** last line of sumit follows ***
+ end
+ subroutine dbdog(dig, lv, n, nwtstp, step, v)
+c
+c *** compute double dogleg step ***
+c
+c *** parameter declarations ***
+c
+ integer lv, n
+ double precision dig(n), nwtstp(n), step(n), v(lv)
+c
+c *** purpose ***
+c
+c this subroutine computes a candidate step (for use in an uncon-
+c strained minimization code) by the double dogleg algorithm of
+c dennis and mei (ref. 1), which is a variation on powell*s dogleg
+c scheme (ref. 2, p. 95).
+c
+c-------------------------- parameter usage --------------------------
+c
+c dig (input) diag(d)**-2 * g -- see algorithm notes.
+c g (input) the current gradient vector.
+c lv (input) length of v.
+c n (input) number of components in dig, g, nwtstp, and step.
+c nwtstp (input) negative newton step -- see algorithm notes.
+c step (output) the computed step.
+c v (i/o) values array, the following components of which are
+c used here...
+c v(bias) (input) bias for relaxed newton step, which is v(bias) of
+c the way from the full newton to the fully relaxed newton
+c step. recommended value = 0.8 .
+c v(dgnorm) (input) 2-norm of diag(d)**-1 * g -- see algorithm notes.
+c v(dstnrm) (output) 2-norm of diag(d) * step, which is v(radius)
+c unless v(stppar) = 0 -- see algorithm notes.
+c v(dst0) (input) 2-norm of diag(d) * nwtstp -- see algorithm notes.
+c v(grdfac) (output) the coefficient of dig in the step returned --
+c step(i) = v(grdfac)*dig(i) + v(nwtfac)*nwtstp(i).
+c v(gthg) (input) square-root of (dig**t) * (hessian) * dig -- see
+c algorithm notes.
+c v(gtstep) (output) inner product between g and step.
+c v(nreduc) (output) function reduction predicted for the full newton
+c step.
+c v(nwtfac) (output) the coefficient of nwtstp in the step returned --
+c see v(grdfac) above.
+c v(preduc) (output) function reduction predicted for the step returned.
+c v(radius) (input) the trust region radius. d times the step returned
+c has 2-norm v(radius) unless v(stppar) = 0.
+c v(stppar) (output) code telling how step was computed... 0 means a
+c full newton step. between 0 and 1 means v(stppar) of the
+c way from the newton to the relaxed newton step. between
+c 1 and 2 means a true double dogleg step, v(stppar) - 1 of
+c the way from the relaxed newton to the cauchy step.
+c greater than 2 means 1 / (v(stppar) - 1) times the cauchy
+c step.
+c
+c------------------------------- notes -------------------------------
+c
+c *** algorithm notes ***
+c
+c let g and h be the current gradient and hessian approxima-
+c tion respectively and let d be the current scale vector. this
+c routine assumes dig = diag(d)**-2 * g and nwtstp = h**-1 * g.
+c the step computed is the same one would get by replacing g and h
+c by diag(d)**-1 * g and diag(d)**-1 * h * diag(d)**-1,
+c computing step, and translating step back to the original
+c variables, i.e., premultiplying it by diag(d)**-1.
+c
+c *** references ***
+c
+c 1. dennis, j.e., and mei, h.h.w. (1979), two new unconstrained opti-
+c mization algorithms which use function and gradient
+c values, j. optim. theory applic. 28, pp. 453-482.
+c 2. powell, m.j.d. (1970), a hybrid method for non-linear equations,
+c in numerical methods for non-linear equations, edited by
+c p. rabinowitz, gordon and breach, london.
+c
+c *** general ***
+c
+c coded by david m. gay.
+c this subroutine was written in connection with research supported
+c by the national science foundation under grants mcs-7600324 and
+c mcs-7906671.
+c
+c------------------------ external quantities ------------------------
+c
+c *** functions and subroutines called ***
+c
+ external dotprd, v2norm
+ double precision dotprd, v2norm
+c
+c dotprd... returns inner product of two vectors.
+c v2norm... returns 2-norm of a vector.
+c
+c *** intrinsic functions ***
+c/+
+ double precision dsqrt
+c/
+c-------------------------- local variables --------------------------
+c
+ integer i
+ double precision cfact, cnorm, ctrnwt, ghinvg, femnsq, gnorm,
+ 1 nwtnrm, relax, rlambd, t, t1, t2
+ double precision half, one, two, zero
+c
+c *** v subscripts ***
+c
+ integer bias, dgnorm, dstnrm, dst0, grdfac, gthg, gtstep,
+ 1 nreduc, nwtfac, preduc, radius, stppar
+c
+c *** data initializations ***
+c
+c/6
+c data half/0.5d+0/, one/1.d+0/, two/2.d+0/, zero/0.d+0/
+c/7
+ parameter (half=0.5d+0, one=1.d+0, two=2.d+0, zero=0.d+0)
+c/
+c
+c/6
+c data bias/43/, dgnorm/1/, dstnrm/2/, dst0/3/, grdfac/45/,
+c 1 gthg/44/, gtstep/4/, nreduc/6/, nwtfac/46/, preduc/7/,
+c 2 radius/8/, stppar/5/
+c/7
+ parameter (bias=43, dgnorm=1, dstnrm=2, dst0=3, grdfac=45,
+ 1 gthg=44, gtstep=4, nreduc=6, nwtfac=46, preduc=7,
+ 2 radius=8, stppar=5)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ nwtnrm = v(dst0)
+ rlambd = one
+ if (nwtnrm .gt. zero) rlambd = v(radius) / nwtnrm
+ gnorm = v(dgnorm)
+ ghinvg = two * v(nreduc)
+ v(grdfac) = zero
+ v(nwtfac) = zero
+ if (rlambd .lt. one) go to 30
+c
+c *** the newton step is inside the trust region ***
+c
+ v(stppar) = zero
+ v(dstnrm) = nwtnrm
+ v(gtstep) = -ghinvg
+ v(preduc) = v(nreduc)
+ v(nwtfac) = -one
+ do 20 i = 1, n
+ 20 step(i) = -nwtstp(i)
+ go to 999
+c
+ 30 v(dstnrm) = v(radius)
+ cfact = (gnorm / v(gthg))**2
+c *** cauchy step = -cfact * g.
+ cnorm = gnorm * cfact
+ relax = one - v(bias) * (one - gnorm*cnorm/ghinvg)
+ if (rlambd .lt. relax) go to 50
+c
+c *** step is between relaxed newton and full newton steps ***
+c
+ v(stppar) = one - (rlambd - relax) / (one - relax)
+ t = -rlambd
+ v(gtstep) = t * ghinvg
+ v(preduc) = rlambd * (one - half*rlambd) * ghinvg
+ v(nwtfac) = t
+ do 40 i = 1, n
+ 40 step(i) = t * nwtstp(i)
+ go to 999
+c
+ 50 if (cnorm .lt. v(radius)) go to 70
+c
+c *** the cauchy step lies outside the trust region --
+c *** step = scaled cauchy step ***
+c
+ t = -v(radius) / gnorm
+ v(grdfac) = t
+ v(stppar) = one + cnorm / v(radius)
+ v(gtstep) = -v(radius) * gnorm
+ v(preduc) = v(radius)*(gnorm - half*v(radius)*(v(gthg)/gnorm)**2)
+ do 60 i = 1, n
+ 60 step(i) = t * dig(i)
+ go to 999
+c
+c *** compute dogleg step between cauchy and relaxed newton ***
+c *** femur = relaxed newton step minus cauchy step ***
+c
+ 70 ctrnwt = cfact * relax * ghinvg / gnorm
+c *** ctrnwt = inner prod. of cauchy and relaxed newton steps,
+c *** scaled by gnorm**-1.
+ t1 = ctrnwt - gnorm*cfact**2
+c *** t1 = inner prod. of femur and cauchy step, scaled by
+c *** gnorm**-1.
+ t2 = v(radius)*(v(radius)/gnorm) - gnorm*cfact**2
+ t = relax * nwtnrm
+ femnsq = (t/gnorm)*t - ctrnwt - t1
+c *** femnsq = square of 2-norm of femur, scaled by gnorm**-1.
+ t = t2 / (t1 + dsqrt(t1**2 + femnsq*t2))
+c *** dogleg step = cauchy step + t * femur.
+ t1 = (t - one) * cfact
+ v(grdfac) = t1
+ t2 = -t * relax
+ v(nwtfac) = t2
+ v(stppar) = two - t
+ v(gtstep) = t1*gnorm**2 + t2*ghinvg
+ v(preduc) = -t1*gnorm * ((t2 + one)*gnorm)
+ 1 - t2 * (one + half*t2)*ghinvg
+ 2 - half * (v(gthg)*t1)**2
+ do 80 i = 1, n
+ 80 step(i) = t1*dig(i) + t2*nwtstp(i)
+c
+ 999 return
+c *** last line of dbdog follows ***
+ end
+ subroutine ltvmul(n, x, l, y)
+c
+c *** compute x = (l**t)*y, where l is an n x n lower
+c *** triangular matrix stored compactly by rows. x and y may
+c *** occupy the same storage. ***
+c
+ integer n
+cal double precision x(n), l(1), y(n)
+ double precision x(n), l(n*(n+1)/2), y(n)
+c dimension l(n*(n+1)/2)
+ integer i, ij, i0, j
+ double precision yi, zero
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+ i0 = 0
+ do 20 i = 1, n
+ yi = y(i)
+ x(i) = zero
+ do 10 j = 1, i
+ ij = i0 + j
+ x(j) = x(j) + yi*l(ij)
+ 10 continue
+ i0 = i0 + i
+ 20 continue
+ 999 return
+c *** last card of ltvmul follows ***
+ end
+ subroutine lupdat(beta, gamma, l, lambda, lplus, n, w, z)
+c
+c *** compute lplus = secant update of l ***
+c
+c *** parameter declarations ***
+c
+ integer n
+cal double precision beta(n), gamma(n), l(1), lambda(n), lplus(1),
+ double precision beta(n), gamma(n), l(n*(n+1)/2), lambda(n),
+ 1 lplus(n*(n+1)/2),w(n), z(n)
+c dimension l(n*(n+1)/2), lplus(n*(n+1)/2)
+c
+c-------------------------- parameter usage --------------------------
+c
+c beta = scratch vector.
+c gamma = scratch vector.
+c l (input) lower triangular matrix, stored rowwise.
+c lambda = scratch vector.
+c lplus (output) lower triangular matrix, stored rowwise, which may
+c occupy the same storage as l.
+c n (input) length of vector parameters and order of matrices.
+c w (input, destroyed on output) right singular vector of rank 1
+c correction to l.
+c z (input, destroyed on output) left singular vector of rank 1
+c correction to l.
+c
+c------------------------------- notes -------------------------------
+c
+c *** application and usage restrictions ***
+c
+c this routine updates the cholesky factor l of a symmetric
+c positive definite matrix to which a secant update is being
+c applied -- it computes a cholesky factor lplus of
+c l * (i + z*w**t) * (i + w*z**t) * l**t. it is assumed that w
+c and z have been chosen so that the updated matrix is strictly
+c positive definite.
+c
+c *** algorithm notes ***
+c
+c this code uses recurrence 3 of ref. 1 (with d(j) = 1 for all j)
+c to compute lplus of the form l * (i + z*w**t) * q, where q
+c is an orthogonal matrix that makes the result lower triangular.
+c lplus may have some negative diagonal elements.
+c
+c *** references ***
+c
+c 1. goldfarb, d. (1976), factorized variable metric methods for uncon-
+c strained optimization, math. comput. 30, pp. 796-811.
+c
+c *** general ***
+c
+c coded by david m. gay (fall 1979).
+c this subroutine was written in connection with research supported
+c by the national science foundation under grants mcs-7600324 and
+c mcs-7906671.
+c
+c------------------------ external quantities ------------------------
+c
+c *** intrinsic functions ***
+c/+
+ double precision dsqrt
+c/
+c-------------------------- local variables --------------------------
+c
+ integer i, ij, j, jj, jp1, k, nm1, np1
+ double precision a, b, bj, eta, gj, lj, lij, ljj, nu, s, theta,
+ 1 wj, zj
+ double precision one, zero
+c
+c *** data initializations ***
+c
+c/6
+c data one/1.d+0/, zero/0.d+0/
+c/7
+ parameter (one=1.d+0, zero=0.d+0)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ nu = one
+ eta = zero
+ if (n .le. 1) go to 30
+ nm1 = n - 1
+c
+c *** temporarily store s(j) = sum over k = j+1 to n of w(k)**2 in
+c *** lambda(j).
+c
+ s = zero
+ do 10 i = 1, nm1
+ j = n - i
+ s = s + w(j+1)**2
+ lambda(j) = s
+ 10 continue
+c
+c *** compute lambda, gamma, and beta by goldfarb*s recurrence 3.
+c
+ do 20 j = 1, nm1
+ wj = w(j)
+ a = nu*z(j) - eta*wj
+ theta = one + a*wj
+ s = a*lambda(j)
+ lj = dsqrt(theta**2 + a*s)
+ if (theta .gt. zero) lj = -lj
+ lambda(j) = lj
+ b = theta*wj + s
+ gamma(j) = b * nu / lj
+ beta(j) = (a - b*eta) / lj
+ nu = -nu / lj
+ eta = -(eta + (a**2)/(theta - lj)) / lj
+ 20 continue
+ 30 lambda(n) = one + (nu*z(n) - eta*w(n))*w(n)
+c
+c *** update l, gradually overwriting w and z with l*w and l*z.
+c
+ np1 = n + 1
+ jj = n * (n + 1) / 2
+ do 60 k = 1, n
+ j = np1 - k
+ lj = lambda(j)
+ ljj = l(jj)
+ lplus(jj) = lj * ljj
+ wj = w(j)
+ w(j) = ljj * wj
+ zj = z(j)
+ z(j) = ljj * zj
+ if (k .eq. 1) go to 50
+ bj = beta(j)
+ gj = gamma(j)
+ ij = jj + j
+ jp1 = j + 1
+ do 40 i = jp1, n
+ lij = l(ij)
+ lplus(ij) = lj*lij + bj*w(i) + gj*z(i)
+ w(i) = w(i) + lij*wj
+ z(i) = z(i) + lij*zj
+ ij = ij + i
+ 40 continue
+ 50 jj = jj - j
+ 60 continue
+c
+ 999 return
+c *** last card of lupdat follows ***
+ end
+ subroutine lvmul(n, x, l, y)
+c
+c *** compute x = l*y, where l is an n x n lower triangular
+c *** matrix stored compactly by rows. x and y may occupy the same
+c *** storage. ***
+c
+ integer n
+cal double precision x(n), l(1), y(n)
+ double precision x(n), l(n*(n+1)/2), y(n)
+c dimension l(n*(n+1)/2)
+ integer i, ii, ij, i0, j, np1
+ double precision t, zero
+c/6
+c data zero/0.d+0/
+c/7
+ parameter (zero=0.d+0)
+c/
+c
+ np1 = n + 1
+ i0 = n*(n+1)/2
+ do 20 ii = 1, n
+ i = np1 - ii
+ i0 = i0 - i
+ t = zero
+ do 10 j = 1, i
+ ij = i0 + j
+ t = t + l(ij)*y(j)
+ 10 continue
+ x(i) = t
+ 20 continue
+ 999 return
+c *** last card of lvmul follows ***
+ end
+ subroutine vvmulp(n, x, y, z, k)
+c
+c *** set x(i) = y(i) * z(i)**k, 1 .le. i .le. n (for k = 1 or -1) ***
+c
+ integer n, k
+ double precision x(n), y(n), z(n)
+ integer i
+c
+ if (k .ge. 0) go to 20
+ do 10 i = 1, n
+ 10 x(i) = y(i) / z(i)
+ go to 999
+c
+ 20 do 30 i = 1, n
+ 30 x(i) = y(i) * z(i)
+ 999 return
+c *** last card of vvmulp follows ***
+ end
+ subroutine wzbfgs (l, n, s, w, y, z)
+c
+c *** compute y and z for lupdat corresponding to bfgs update.
+c
+ integer n
+cal double precision l(1), s(n), w(n), y(n), z(n)
+ double precision l(n*(n+1)/2), s(n), w(n), y(n), z(n)
+c dimension l(n*(n+1)/2)
+c
+c-------------------------- parameter usage --------------------------
+c
+c l (i/o) cholesky factor of hessian, a lower triang. matrix stored
+c compactly by rows.
+c n (input) order of l and length of s, w, y, z.
+c s (input) the step just taken.
+c w (output) right singular vector of rank 1 correction to l.
+c y (input) change in gradients corresponding to s.
+c z (output) left singular vector of rank 1 correction to l.
+c
+c------------------------------- notes -------------------------------
+c
+c *** algorithm notes ***
+c
+c when s is computed in certain ways, e.g. by gqtstp or
+c dbldog, it is possible to save n**2/2 operations since (l**t)*s
+c or l*(l**t)*s is then known.
+c if the bfgs update to l*(l**t) would reduce its determinant to
+c less than eps times its old value, then this routine in effect
+c replaces y by theta*y + (1 - theta)*l*(l**t)*s, where theta
+c (between 0 and 1) is chosen to make the reduction factor = eps.
+c
+c *** general ***
+c
+c coded by david m. gay (fall 1979).
+c this subroutine was written in connection with research supported
+c by the national science foundation under grants mcs-7600324 and
+c mcs-7906671.
+c
+c------------------------ external quantities ------------------------
+c
+c *** functions and subroutines called ***
+c
+ external dotprd, livmul, ltvmul
+ double precision dotprd
+c dotprd returns inner product of two vectors.
+c livmul multiplies l**-1 times a vector.
+c ltvmul multiplies l**t times a vector.
+c
+c *** intrinsic functions ***
+c/+
+ double precision dsqrt
+c/
+c-------------------------- local variables --------------------------
+c
+ integer i
+ double precision cs, cy, eps, epsrt, one, shs, ys, theta
+c
+c *** data initializations ***
+c
+c/6
+c data eps/0.1d+0/, one/1.d+0/
+c/7
+ parameter (eps=0.1d+0, one=1.d+0)
+c/
+c
+c+++++++++++++++++++++++++++++++ body ++++++++++++++++++++++++++++++++
+c
+ call ltvmul(n, w, l, s)
+ shs = dotprd(n, w, w)
+ ys = dotprd(n, y, s)
+ if (ys .ge. eps*shs) go to 10
+ theta = (one - eps) * shs / (shs - ys)
+ epsrt = dsqrt(eps)
+ cy = theta / (shs * epsrt)
+ cs = (one + (theta-one)/epsrt) / shs
+ go to 20
+ 10 cy = one / (dsqrt(ys) * dsqrt(shs))
+ cs = one / shs
+ 20 call livmul(n, z, l, y)
+ do 30 i = 1, n
+ 30 z(i) = cy * z(i) - cs * w(i)
+c
+ 999 return
+c *** last card of wzbfgs follows ***
+ end
--- /dev/null
+ subroutine test
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+ include 'COMMON.CHAIN'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision var(maxvar),var1(maxvar)
+ integer j1,j2
+ logical debug,accepted
+ debug=.true.
+
+
+ call geom_to_var(nvar,var1)
+ call chainbuild
+ call etotal(energy(0))
+ etot=energy(0)
+ call rmsd(rms)
+ write(iout,*) 'etot=',0,etot,rms
+ call secondary2(.false.)
+
+ call write_pdb(0,'first structure',etot)
+
+ j1=13
+ j2=21
+ da=180.0*deg2rad
+
+
+
+ temp=3000.0d0
+ betbol=1.0D0/(1.9858D-3*temp)
+ jr=iran_num(j1,j2)
+ d=ran_number(-pi,pi)
+c phi(jr)=pinorm(phi(jr)+d)
+ call chainbuild
+ call etotal(energy(0))
+ etot0=energy(0)
+ call rmsd(rms)
+ write(iout,*) 'etot=',1,etot0,rms
+ call write_pdb(1,'perturb structure',etot0)
+
+ do i=2,500,2
+ jr=iran_num(j1,j2)
+ d=ran_number(-da,da)
+ phiold=phi(jr)
+ phi(jr)=pinorm(phi(jr)+d)
+ call chainbuild
+ call etotal(energy(0))
+ etot=energy(0)
+
+ if (etot.lt.etot0) then
+ accepted=.true.
+ else
+ accepted=.false.
+ xxr=ran_number(0.0D0,1.0D0)
+ xxh=betbol*(etot-etot0)
+ if (xxh.lt.50.0D0) then
+ xxh=dexp(-xxh)
+ if (xxh.gt.xxr) accepted=.true.
+ endif
+ endif
+ accepted=.true.
+c print *,etot0,etot,accepted
+ if (accepted) then
+ etot0=etot
+ call rmsd(rms)
+ write(iout,*) 'etot=',i,etot,rms
+ call write_pdb(i,'MC structure',etot)
+c minimize
+c call geom_to_var(nvar,var1)
+ call sc_move(2,nres-1,1,10d0,nft_sc,etot)
+ call geom_to_var(nvar,var)
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call rmsd(rms)
+ write(iout,*) 'etot mcm=',i,etot,rms
+ call write_pdb(i+1,'MCM structure',etot)
+ call var_to_geom(nvar,var1)
+c --------
+ else
+ phi(jr)=phiold
+ endif
+ enddo
+
+c minimize
+c call sc_move(2,nres-1,1,10d0,nft_sc,etot)
+c call geom_to_var(nvar,var)
+c
+c call chainbuild
+c call write_pdb(998 ,'sc min',etot)
+c
+c call minimize(etot,var,iretcode,nfun)
+c write(iout,*)'------------------------------------------------'
+c write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun
+c
+c call var_to_geom(nvar,var)
+c call chainbuild
+c call write_pdb(999,'full min',etot)
+
+
+ return
+ end
+
+
+ subroutine test_n16
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+ include 'COMMON.CHAIN'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision var(maxvar),var1(maxvar)
+ integer jdata(5)
+ logical debug
+ debug=.true.
+
+c
+ call geom_to_var(nvar,var1)
+ call chainbuild
+ call etotal(energy(0))
+ etot=energy(0)
+ write(iout,*) nnt,nct,etot
+ call write_pdb(1,'first structure',etot)
+ call secondary2(.true.)
+
+ do i=1,4
+ jdata(i)=bfrag(i,2)
+ enddo
+
+ DO ij=1,4
+ ieval=0
+ jdata(5)=ij
+ call var_to_geom(nvar,var1)
+ write(iout,*) 'N16 test',(jdata(i),i=1,5)
+ call beta_slide(jdata(1),jdata(2),jdata(3),jdata(4),jdata(5)
+ & ,ieval,ij)
+ call geom_to_var(nvar,var)
+
+ if (minim) then
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'------------------------------------------------'
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun,
+ & '+ DIST eval',ieval
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(ij*100+99,'full min',etot)
+ endif
+
+
+ ENDDO
+
+ return
+ end
+
+
+ subroutine test_local
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision varia(maxvar)
+c
+ call chainbuild
+c call geom_to_var(nvar,varia)
+ call write_pdb(1,'first structure',0d0)
+
+ call etotal(energy(0))
+ etot=energy(0)
+ write(iout,*) nnt,nct,etot
+
+ write(iout,*) 'calling sc_move'
+ call sc_move(nnt,nct,5,10d0,nft_sc,etot)
+ write(iout,*) nft_sc,etot
+ call write_pdb(2,'second structure',etot)
+
+ write(iout,*) 'calling local_move'
+ call local_move_init(.false.)
+ call local_move(24,29,20d0,50d0)
+ call chainbuild
+ call write_pdb(3,'third structure',etot)
+
+ write(iout,*) 'calling sc_move'
+ call sc_move(24,29,5,10d0,nft_sc,etot)
+ write(iout,*) nft_sc,etot
+ call write_pdb(2,'last structure',etot)
+
+
+ return
+ end
+
+ subroutine test_sc
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision varia(maxvar)
+c
+ call chainbuild
+c call geom_to_var(nvar,varia)
+ call write_pdb(1,'first structure',0d0)
+
+ call etotal(energy(0))
+ etot=energy(0)
+ write(iout,*) nnt,nct,etot
+
+ write(iout,*) 'calling sc_move'
+
+ call sc_move(nnt,nct,5,10d0,nft_sc,etot)
+ write(iout,*) nft_sc,etot
+ call write_pdb(2,'second structure',etot)
+
+ write(iout,*) 'calling sc_move 2nd time'
+
+ call sc_move(nnt,nct,5,1d0,nft_sc,etot)
+ write(iout,*) nft_sc,etot
+ call write_pdb(3,'last structure',etot)
+ return
+ end
+c--------------------------------------------------------
+ subroutine bgrow(bstrand,nbstrand,in,ind,new)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ integer bstrand(maxres/3,6)
+
+ ishift=iabs(bstrand(in,ind+4)-new)
+
+ print *,'bgrow',bstrand(in,ind+4),new,ishift
+
+ bstrand(in,ind)=new
+
+ if(ind.eq.1)then
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ do i=1,nbstrand-1
+ IF (bstrand(nbstrand,3).eq.bstrand(i,3)) THEN
+ if (bstrand(i,5).lt.bstrand(i,6)) then
+ bstrand(i,5)=bstrand(i,5)-ishift
+ else
+ bstrand(i,5)=bstrand(i,5)+ishift
+ endif
+ ENDIF
+ enddo
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ do i=1,nbstrand-1
+ IF (bstrand(nbstrand,3).eq.bstrand(i,3)) THEN
+ if (bstrand(i,6).lt.bstrand(i,5)) then
+ bstrand(i,6)=bstrand(i,6)-ishift
+ else
+ bstrand(i,6)=bstrand(i,6)+ishift
+ endif
+ ENDIF
+ enddo
+ endif
+
+
+ return
+ end
+
+
+c------------------------------------------
+ subroutine test11
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+c
+ include 'COMMON.DISTFIT'
+ integer if(20,maxres),nif,ifa(20)
+ integer ibc(0:maxres,0:maxres),istrand(20)
+ integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0
+ integer itmp(20,maxres)
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision varia(maxvar),vorg(maxvar)
+c
+ logical debug,ltest,usedbfrag(maxres/3)
+ character*50 linia
+c
+ integer betasheet(maxres),ibetasheet(maxres),nbetasheet
+ integer bstrand(maxres/3,6),nbstrand
+
+c------------------------
+
+ debug=.true.
+c------------------------
+ nbstrand=0
+ nbetasheet=0
+ do i=1,nres
+ betasheet(i)=0
+ ibetasheet(i)=0
+ enddo
+ call geom_to_var(nvar,vorg)
+ call secondary2(debug)
+
+ if (nbfrag.le.1) return
+
+ do i=1,nbfrag
+ usedbfrag(i)=.false.
+ enddo
+
+
+ nbetasheet=nbetasheet+1
+ nbstrand=2
+ bstrand(1,1)=bfrag(1,1)
+ bstrand(1,2)=bfrag(2,1)
+ bstrand(1,3)=nbetasheet
+ bstrand(1,4)=1
+ bstrand(1,5)=bfrag(1,1)
+ bstrand(1,6)=bfrag(2,1)
+ do i=bfrag(1,1),bfrag(2,1)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=1
+ enddo
+c
+ bstrand(2,1)=bfrag(3,1)
+ bstrand(2,2)=bfrag(4,1)
+ bstrand(2,3)=nbetasheet
+ bstrand(2,5)=bfrag(3,1)
+ bstrand(2,6)=bfrag(4,1)
+
+ if (bfrag(3,1).le.bfrag(4,1)) then
+ bstrand(2,4)=2
+ do i=bfrag(3,1),bfrag(4,1)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=2
+ enddo
+ else
+ bstrand(2,4)=-2
+ do i=bfrag(4,1),bfrag(3,1)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=2
+ enddo
+ endif
+
+ iused_nbfrag=1
+
+ do while (iused_nbfrag.ne.nbfrag)
+
+ do j=2,nbfrag
+
+ IF (.not.usedbfrag(j)) THEN
+
+ write (*,*) j,(bfrag(i,j),i=1,4)
+ do jk=6,1,-1
+ write (*,'(i4,a3,10i4)') jk,'B',(bstrand(i,jk),i=1,nbstrand)
+ enddo
+ write (*,*) '------------------'
+
+
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ do i=bfrag(3,j),bfrag(4,j)
+ if(betasheet(i).eq.nbetasheet) then
+ in=ibetasheet(i)
+ do k=bfrag(3,j),bfrag(4,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=in
+ enddo
+ nbstrand=nbstrand+1
+ usedbfrag(j)=.true.
+ iused_nbfrag=iused_nbfrag+1
+ do k=bfrag(1,j),bfrag(2,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=nbstrand
+ enddo
+ if (bstrand(in,4).lt.0) then
+ bstrand(nbstrand,1)=bfrag(2,j)
+ bstrand(nbstrand,2)=bfrag(1,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=-nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).lt.bfrag(4,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(4,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)+
+ & (bstrand(in,5)-bfrag(4,j))
+ endif
+ if(bstrand(in,2).gt.bfrag(3,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(3,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)-
+ & (-bstrand(in,6)+bfrag(3,j))
+ endif
+ else
+ bstrand(nbstrand,1)=bfrag(1,j)
+ bstrand(nbstrand,2)=bfrag(2,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).gt.bfrag(3,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(3,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)-
+ & (-bstrand(in,5)+bfrag(3,j))
+ endif
+ if(bstrand(in,2).lt.bfrag(4,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(4,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)+
+ & (bstrand(in,6)-bfrag(4,j))
+ endif
+ endif
+ goto 11
+ endif
+ if(betasheet(bfrag(1,j)+i-bfrag(3,j)).eq.nbetasheet) then
+ in=ibetasheet(bfrag(1,j)+i-bfrag(3,j))
+ do k=bfrag(1,j),bfrag(2,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=in
+ enddo
+ nbstrand=nbstrand+1
+ usedbfrag(j)=.true.
+ iused_nbfrag=iused_nbfrag+1
+ do k=bfrag(3,1),bfrag(4,1)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=nbstrand
+ enddo
+ if (bstrand(in,4).lt.0) then
+ bstrand(nbstrand,1)=bfrag(4,j)
+ bstrand(nbstrand,2)=bfrag(3,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=-nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).lt.bfrag(2,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(2,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)+
+ & (bstrand(in,5)-bfrag(2,j))
+ endif
+ if(bstrand(in,2).gt.bfrag(1,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(1,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)-
+ & (-bstrand(in,6)+bfrag(1,j))
+ endif
+ else
+ bstrand(nbstrand,1)=bfrag(3,j)
+ bstrand(nbstrand,2)=bfrag(4,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).gt.bfrag(1,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(1,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)-
+ & (-bstrand(in,5)+bfrag(1,j))
+ endif
+ if(bstrand(in,2).lt.bfrag(2,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(2,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)+
+ & (bstrand(in,6)-bfrag(2,j))
+ endif
+ endif
+ goto 11
+ endif
+ enddo
+ else
+ do i=bfrag(4,j),bfrag(3,j)
+ if(betasheet(i).eq.nbetasheet) then
+ in=ibetasheet(i)
+ do k=bfrag(4,j),bfrag(3,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=in
+ enddo
+ nbstrand=nbstrand+1
+ usedbfrag(j)=.true.
+ iused_nbfrag=iused_nbfrag+1
+ do k=bfrag(1,j),bfrag(2,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=nbstrand
+ enddo
+ if (bstrand(in,4).lt.0) then
+ bstrand(nbstrand,1)=bfrag(1,j)
+ bstrand(nbstrand,2)=bfrag(2,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).lt.bfrag(3,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(3,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)-
+ & (bstrand(in,5)-bfrag(3,j))
+ endif
+ if(bstrand(in,2).gt.bfrag(4,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(4,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)+
+ & (-bstrand(in,6)+bfrag(4,j))
+ endif
+ else
+ bstrand(nbstrand,1)=bfrag(2,j)
+ bstrand(nbstrand,2)=bfrag(1,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=-nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).gt.bfrag(4,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(4,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)+
+ & (-bstrand(in,5)+bfrag(4,j))
+ endif
+ if(bstrand(in,2).lt.bfrag(3,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(3,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)-
+ & (bstrand(in,6)-bfrag(3,j))
+ endif
+ endif
+ goto 11
+ endif
+ if(betasheet(bfrag(2,j)-i+bfrag(4,j)).eq.nbetasheet) then
+ in=ibetasheet(bfrag(2,j)-i+bfrag(4,j))
+ do k=bfrag(1,j),bfrag(2,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=in
+ enddo
+ nbstrand=nbstrand+1
+ usedbfrag(j)=.true.
+ iused_nbfrag=iused_nbfrag+1
+ do k=bfrag(4,j),bfrag(3,j)
+ betasheet(k)=nbetasheet
+ ibetasheet(k)=nbstrand
+ enddo
+ if (bstrand(in,4).lt.0) then
+ bstrand(nbstrand,1)=bfrag(4,j)
+ bstrand(nbstrand,2)=bfrag(3,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).lt.bfrag(2,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(2,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)-
+ & (bstrand(in,5)-bfrag(2,j))
+ endif
+ if(bstrand(in,2).gt.bfrag(1,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(1,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)+
+ & (-bstrand(in,6)+bfrag(1,j))
+ endif
+ else
+ bstrand(nbstrand,1)=bfrag(3,j)
+ bstrand(nbstrand,2)=bfrag(4,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,4)=-nbstrand
+ bstrand(nbstrand,5)=bstrand(nbstrand,1)
+ bstrand(nbstrand,6)=bstrand(nbstrand,2)
+ if(bstrand(in,1).gt.bfrag(1,j)) then
+ call bgrow(bstrand,nbstrand,in,1,bfrag(1,j))
+ else
+ bstrand(nbstrand,5)=bstrand(nbstrand,5)+
+ & (-bstrand(in,5)+bfrag(1,j))
+ endif
+ if(bstrand(in,2).lt.bfrag(2,j)) then
+ call bgrow(bstrand,nbstrand,in,2,bfrag(2,j))
+ else
+ bstrand(nbstrand,6)=bstrand(nbstrand,6)-
+ & (bstrand(in,6)-bfrag(2,j))
+ endif
+ endif
+ goto 11
+ endif
+ enddo
+ endif
+
+
+
+ ENDIF
+ enddo
+
+ j=2
+ do while (usedbfrag(j))
+ j=j+1
+ enddo
+
+ nbstrand=nbstrand+1
+ nbetasheet=nbetasheet+1
+ bstrand(nbstrand,1)=bfrag(1,j)
+ bstrand(nbstrand,2)=bfrag(2,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,5)=bfrag(1,j)
+ bstrand(nbstrand,6)=bfrag(2,j)
+
+ bstrand(nbstrand,4)=nbstrand
+ do i=bfrag(1,j),bfrag(2,j)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=nbstrand
+ enddo
+c
+ nbstrand=nbstrand+1
+ bstrand(nbstrand,1)=bfrag(3,j)
+ bstrand(nbstrand,2)=bfrag(4,j)
+ bstrand(nbstrand,3)=nbetasheet
+ bstrand(nbstrand,5)=bfrag(3,j)
+ bstrand(nbstrand,6)=bfrag(4,j)
+
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ bstrand(nbstrand,4)=nbstrand
+ do i=bfrag(3,j),bfrag(4,j)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=nbstrand
+ enddo
+ else
+ bstrand(nbstrand,4)=-nbstrand
+ do i=bfrag(4,j),bfrag(3,j)
+ betasheet(i)=nbetasheet
+ ibetasheet(i)=nbstrand
+ enddo
+ endif
+
+ iused_nbfrag=iused_nbfrag+1
+ usedbfrag(j)=.true.
+
+
+ 11 continue
+ do jk=6,1,-1
+ write (*,'(i4,a3,10i4)') jk,'A',(bstrand(i,jk),i=1,nbstrand)
+ enddo
+
+
+ enddo
+
+ do i=1,nres
+ if (betasheet(i).ne.0) write(*,*) i,betasheet(i),ibetasheet(i)
+ enddo
+ write(*,*)
+ do j=6,1,-1
+ write (*,'(i4,a3,10i4)') j,':',(bstrand(i,j),i=1,nbstrand)
+ enddo
+
+c------------------------
+ nifb=0
+ do i=1,nbstrand
+ do j=i+1,nbstrand
+ if(iabs(bstrand(i,5)-bstrand(j,5)).le.5 .or.
+ & iabs(bstrand(i,6)-bstrand(j,6)).le.5 ) then
+ nifb=nifb+1
+ ifb(nifb,1)=bstrand(i,4)
+ ifb(nifb,2)=bstrand(j,4)
+ endif
+ enddo
+ enddo
+
+ write(*,*)
+ do i=1,nifb
+ write (*,'(a3,20i4)') "ifb",i,ifb(i,1),ifb(i,2)
+ enddo
+
+ do i=1,nbstrand
+ ifa(i)=bstrand(i,4)
+ enddo
+ write (*,'(a3,20i4)') "ifa",(ifa(i),i=1,nbstrand)
+
+ nif=iabs(bstrand(1,6)-bstrand(1,5))+1
+ do j=2,nbstrand
+ if (iabs(bstrand(j,6)-bstrand(j,5))+1.gt.nif)
+ & nif=iabs(bstrand(j,6)-bstrand(j,5))+1
+ enddo
+
+ write(*,*) nif
+ do i=1,nif
+ do j=1,nbstrand
+ if(j,i)=bstrand(j,6)+(i-1)*sign(1,bstrand(j,5)-bstrand(j,6))
+ if (if(j,i).gt.0) then
+ if(betasheet(if(j,i)).eq.0 .or.
+ & ibetasheet(if(j,i)).ne.iabs(bstrand(j,4))) if(j,i)=0
+ else
+ if(j,i)=0
+ endif
+ enddo
+ write(*,'(a3,10i4)') 'if ',(if(j,i),j=1,nbstrand)
+ enddo
+
+c read (inp,*) (ifa(i),i=1,4)
+c do i=1,nres
+c read (inp,*,err=20,end=20) (if(j,i),j=1,4)
+c enddo
+c 20 nif=i-1
+ stop
+c------------------------
+
+ isa=4
+ is=2*isa-1
+ iconf=0
+cccccccccccccccccccccccccccccccccc
+ DO ig=1,is**isa-1
+cccccccccccccccccccccccccccccccccc
+
+ ii=ig
+ do j=1,is
+ istrand(is-j+1)=int(ii/is**(is-j))
+ ii=ii-istrand(is-j+1)*is**(is-j)
+ enddo
+ ltest=.true.
+ do k=1,isa
+ istrand(k)=istrand(k)+1
+ if(istrand(k).gt.isa) istrand(k)=istrand(k)-2*isa-1
+ enddo
+ do k=1,isa
+ do l=1,isa
+ if(istrand(k).eq.istrand(l).and.k.ne.l.or.
+ & istrand(k).eq.-istrand(l).and.k.ne.l) ltest=.false.
+ enddo
+ enddo
+
+ lifb0=1
+ do m=1,nifb
+ lifb(m)=0
+ do k=1,isa-1
+ if(
+ & ifb(m,1).eq.istrand(k).and.ifb(m,2).eq.istrand(k+1).or.
+ & ifb(m,2).eq.istrand(k).and.ifb(m,1).eq.istrand(k+1).or.
+ & -ifb(m,1).eq.istrand(k).and.-ifb(m,2).eq.istrand(k+1).or.
+ & -ifb(m,2).eq.istrand(k).and.-ifb(m,1).eq.istrand(k+1))
+ & lifb(m)=1
+ enddo
+ lifb0=lifb0*lifb(m)
+ enddo
+
+ if (mod(isa,2).eq.0) then
+ do k=isa/2+1,isa
+ if (istrand(k).eq.1) ltest=.false.
+ enddo
+ else
+ do k=(isa+1)/2+1,isa
+ if (istrand(k).eq.1) ltest=.false.
+ enddo
+ endif
+
+ IF (ltest.and.lifb0.eq.1) THEN
+ iconf=iconf+1
+
+ call var_to_geom(nvar,vorg)
+
+ write (*,'(i5,i10,10i3)') iconf,ig,(istrand(k),k=1,isa)
+ write (iout,'(i5,i10,10i3)') iconf,ig,(istrand(k),k=1,isa)
+ write (linia,'(10i3)') (istrand(k),k=1,isa)
+
+ do i=1,nres
+ do j=1,nres
+ ibc(i,j)=0
+ enddo
+ enddo
+
+
+ do i=1,4
+ if ( sign(1,istrand(i)).eq.sign(1,ifa(iabs(istrand(i)))) ) then
+ do j=1,nif
+ itmp(iabs(istrand(i)),j)=if(iabs(ifa(iabs(istrand(i)))),j)
+ enddo
+ else
+ do j=1,nif
+ itmp(iabs(istrand(i)),j)=if(iabs(ifa(iabs(istrand(i)))),nif-j+1)
+ enddo
+ endif
+ enddo
+
+ do i=1,nif
+ write(*,*) (itmp(j,i),j=1,4)
+ enddo
+
+ do i=1,nif
+c ifa(1),ifa(2),ifa(3),ifa(4)
+c if(1,i),if(2,i),if(3,i),if(4,i)
+ do k=1,isa-1
+ ltest=.false.
+ do m=1,nifb
+ if(
+ & ifb(m,1).eq.istrand(k).and.ifb(m,2).eq.istrand(k+1).or.
+ & ifb(m,2).eq.istrand(k).and.ifb(m,1).eq.istrand(k+1).or.
+ & -ifb(m,1).eq.istrand(k).and.-ifb(m,2).eq.istrand(k+1).or.
+ & -ifb(m,2).eq.istrand(k).and.-ifb(m,1).eq.istrand(k+1))
+ & then
+ ltest=.true.
+ goto 110
+ endif
+ enddo
+ 110 continue
+ if (ltest) then
+ ibc(itmp(iabs(istrand(k)),i),itmp(iabs(istrand(k+1)),i))=-1
+ else
+ ibc(itmp(iabs(istrand(k)),i),itmp(iabs(istrand(k+1)),i))=-2
+ endif
+c
+ if (k.lt.3)
+ & ibc(itmp(iabs(istrand(k)),i),itmp(iabs(istrand(k+2)),i))=-3
+ if (k.lt.2)
+ & ibc(itmp(iabs(istrand(k)),i),itmp(iabs(istrand(k+3)),i))=-4
+ enddo
+ enddo
+c------------------------
+
+c
+c freeze sec.elements
+c
+ do i=1,nres
+ mask(i)=1
+ mask_phi(i)=1
+ mask_theta(i)=1
+ mask_side(i)=1
+ enddo
+
+ do j=1,nbfrag
+ do i=bfrag(1,j),bfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ do i=bfrag(3,j),bfrag(4,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ else
+ do i=bfrag(4,j),bfrag(3,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ endif
+ enddo
+ do j=1,nhfrag
+ do i=hfrag(1,j),hfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ enddo
+ mask_r=.true.
+
+c------------------------
+c generate constrains
+c
+ nhpb0=nhpb
+ call chainbuild
+ ind=0
+ do i=1,nres-3
+ do j=i+3,nres
+ ind=ind+1
+ if ( ibc(i,j).eq.-1 .or. ibc(j,i).eq.-1) then
+ d0(ind)=DIST(i,j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(i,j).eq.-2 .or. ibc(j,i).eq.-2) then
+ d0(ind)=5.0
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(i,j).eq.-3 .or. ibc(j,i).eq.-3) then
+ d0(ind)=11.0
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(i,j).eq.-4 .or. ibc(j,i).eq.-4) then
+ d0(ind)=16.0
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(i,j).gt.0 ) then
+ d0(ind)=DIST(i,ibc(i,j))
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(j,i).gt.0 ) then
+ d0(ind)=DIST(ibc(j,i),j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else
+ w(ind)=0.0
+ endif
+ dd(ind)=d0(ind)
+ enddo
+ enddo
+ call hpb_partition
+cd--------------------------
+
+ write(iout,'(i3,2i4,a3,2i4,f7.2)') (i,ibc(ihpb(i),jhpb(i)),
+ & ibc(jhpb(i),ihpb(i)),' --',
+ & ihpb(i),jhpb(i),dhpb(i),i=1,nhpb)
+
+cd nhpb=0
+cd goto 901
+c
+c
+ call contact_cp_min(varia,ifun,iconf,linia,debug)
+ if (minim) then
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,varia,iretcode,nfun)
+ write(iout,*)'------------------------------------------------'
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun,
+ & '+ DIST eval',ifun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+ write (linia,'(a10,10i3)') 'full_min',(istrand(k),k=1,isa)
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call write_pdb(900+iconf,linia,etot)
+ endif
+
+ call etotal(energy(0))
+ etot=energy(0)
+ call enerprint(energy(0))
+cd call intout
+cd call briefout(0,etot)
+cd call secondary2(.true.)
+
+ 901 CONTINUE
+ctest return
+cccccccccccccccccccccccccccccccccccc
+ ENDIF
+ ENDDO
+cccccccccccccccccccccccccccccccccccc
+
+ return
+ 10 write (iout,'(a)') 'Error reading test structure.'
+ return
+ end
+c--------------------------------------------------------
+
+ subroutine test3
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+c
+ include 'COMMON.DISTFIT'
+ integer if(3,maxres),nif
+ integer ibc(maxres,maxres),istrand(20)
+ integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision varia(maxvar)
+c
+ logical debug,ltest
+ character*50 linia
+c
+ do i=1,nres
+ read (inp,*,err=20,end=20) if(1,i),if(2,i),if(3,i)
+ enddo
+ 20 nif=i-1
+ write (*,'(a4,3i5)') ('if =',if(1,i),if(2,i),if(3,i),
+ & i=1,nif)
+
+
+c------------------------
+ call secondary2(debug)
+c------------------------
+ do i=1,nres
+ do j=1,nres
+ ibc(i,j)=0
+ enddo
+ enddo
+
+c
+c freeze sec.elements and store indexes for beta constrains
+c
+ do i=1,nres
+ mask(i)=1
+ mask_phi(i)=1
+ mask_theta(i)=1
+ mask_side(i)=1
+ enddo
+
+ do j=1,nbfrag
+ do i=bfrag(1,j),bfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ do i=bfrag(3,j),bfrag(4,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ ibc(bfrag(1,j)+i-bfrag(3,j),i)=-1
+ enddo
+ else
+ do i=bfrag(4,j),bfrag(3,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ ibc(bfrag(2,j)-i+bfrag(4,j),i)=-1
+ enddo
+ endif
+ enddo
+ do j=1,nhfrag
+ do i=hfrag(1,j),hfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ enddo
+ mask_r=.true.
+
+
+c ---------------- test --------------
+ do i=1,nif
+ if (ibc(if(1,i),if(2,i)).eq.-1) then
+ ibc(if(1,i),if(2,i))=if(3,i)
+ ibc(if(1,i),if(3,i))=if(2,i)
+ else if (ibc(if(2,i),if(1,i)).eq.-1) then
+ ibc(if(2,i),if(1,i))=0
+ ibc(if(1,i),if(2,i))=if(3,i)
+ ibc(if(1,i),if(3,i))=if(2,i)
+ else
+ ibc(if(1,i),if(2,i))=if(3,i)
+ ibc(if(1,i),if(3,i))=if(2,i)
+ endif
+ enddo
+
+ do i=1,nres
+ do j=1,nres
+ if (ibc(i,j).ne.0) write(*,'(3i5)') i,j,ibc(i,j)
+ enddo
+ enddo
+c------------------------
+ call chainbuild
+ ind=0
+ do i=1,nres-3
+ do j=i+3,nres
+ ind=ind+1
+ if ( ibc(i,j).eq.-1 ) then
+ d0(ind)=DIST(i,j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(i,j).gt.0 ) then
+ d0(ind)=DIST(i,ibc(i,j))
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else if ( ibc(j,i).gt.0 ) then
+ d0(ind)=DIST(ibc(j,i),j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else
+ w(ind)=0.0
+ endif
+ enddo
+ enddo
+ call hpb_partition
+
+cd--------------------------
+ write(*,'(i3,2i4,a3,2i4,f7.2)') (i,ibc(ihpb(i),jhpb(i)),
+ & ibc(jhpb(i),ihpb(i)),' --',
+ & ihpb(i),jhpb(i),dhpb(i),i=1,nhpb)
+
+
+ linia='dist'
+ debug=.true.
+ in_pdb=7
+c
+ call contact_cp_min(varia,ieval,in_pdb,linia,debug)
+ if (minim) then
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,varia,iretcode,nfun)
+ write(iout,*)'------------------------------------------------'
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun,
+ & '+ DIST eval',ieval
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call write_pdb(999,'full min',etot)
+ endif
+
+ call etotal(energy(0))
+ etot=energy(0)
+ call enerprint(energy(0))
+ call intout
+ call briefout(0,etot)
+ call secondary2(.true.)
+
+ return
+ 10 write (iout,'(a)') 'Error reading test structure.'
+ return
+ end
+
+
+
+
+ subroutine test__
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+c
+ include 'COMMON.DISTFIT'
+ integer if(2,2),ind
+ integer iff(maxres)
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision theta2(maxres),phi2(maxres),alph2(maxres),
+ & omeg2(maxres),
+ & theta1(maxres),phi1(maxres),alph1(maxres),
+ & omeg1(maxres)
+ double precision varia(maxvar),varia2(maxvar)
+c
+
+
+ read (inp,*,err=10,end=10) if(1,1),if(1,2),if(2,1),if(2,2)
+ write (iout,'(a4,4i5)') 'if =',if(1,1),if(1,2),if(2,1),if(2,2)
+ read (inp,*,err=10,end=10) (theta2(i),i=3,nres)
+ read (inp,*,err=10,end=10) (phi2(i),i=4,nres)
+ read (inp,*,err=10,end=10) (alph2(i),i=2,nres-1)
+ read (inp,*,err=10,end=10) (omeg2(i),i=2,nres-1)
+ do i=1,nres
+ theta2(i)=deg2rad*theta2(i)
+ phi2(i)=deg2rad*phi2(i)
+ alph2(i)=deg2rad*alph2(i)
+ omeg2(i)=deg2rad*omeg2(i)
+ enddo
+ do i=1,nres
+ theta1(i)=theta(i)
+ phi1(i)=phi(i)
+ alph1(i)=alph(i)
+ omeg1(i)=omeg(i)
+ enddo
+
+ do i=1,nres
+ mask(i)=1
+ enddo
+
+
+c------------------------
+ do i=1,nres
+ iff(i)=0
+ enddo
+ do j=1,2
+ do i=if(j,1),if(j,2)
+ iff(i)=1
+ enddo
+ enddo
+
+ call chainbuild
+ call geom_to_var(nvar,varia)
+ call write_pdb(1,'first structure',0d0)
+
+ call secondary(.true.)
+
+ call secondary2(.true.)
+
+ do j=1,nbfrag
+ if ( (bfrag(3,j).lt.bfrag(4,j) .or.
+ & bfrag(4,j)-bfrag(2,j).gt.4) .and.
+ & bfrag(2,j)-bfrag(1,j).gt.3 ) then
+ nn=nn+1
+
+ if (bfrag(3,j).lt.bfrag(4,j)) then
+ write(iout,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+ & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
+ & ,",",bfrag(3,j)-1,"-",bfrag(4,j)-1
+ else
+ write(iout,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+ & "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
+ & ,",",bfrag(4,j)-1,"-",bfrag(3,j)-1
+ endif
+ endif
+ enddo
+
+ do i=1,nres
+ theta(i)=theta2(i)
+ phi(i)=phi2(i)
+ alph(i)=alph2(i)
+ omeg(i)=omeg2(i)
+ enddo
+
+ call chainbuild
+ call geom_to_var(nvar,varia2)
+ call write_pdb(2,'second structure',0d0)
+
+
+
+c-------------------------------------------------------
+
+ ifun=-1
+ call contact_cp(varia,varia2,iff,ifun,7)
+ if (minim) then
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,varia,iretcode,nfun)
+ write(iout,*)'------------------------------------------------'
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun,
+ & '+ DIST eval',ifun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call write_pdb(999,'full min',etot)
+ endif
+
+ call etotal(energy(0))
+ etot=energy(0)
+ call enerprint(energy(0))
+ call intout
+ call briefout(0,etot)
+
+ return
+ 10 write (iout,'(a)') 'Error reading test structure.'
+ return
+ end
+
+c-------------------------------------------------
+c-------------------------------------------------
+
+ subroutine secondary(lprint)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+
+ integer ncont,icont(2,maxres*maxres/2),isec(maxres,3)
+ logical lprint,not_done
+ real dcont(maxres*maxres/2),d
+ real rcomp /7.0/
+ real rbeta /5.2/
+ real ralfa /5.2/
+ real r310 /6.6/
+ double precision xpi(3),xpj(3)
+
+
+
+ call chainbuild
+cd call write_pdb(99,'sec structure',0d0)
+ ncont=0
+ nbfrag=0
+ nhfrag=0
+ do i=1,nres
+ isec(i,1)=0
+ isec(i,2)=0
+ isec(i,3)=0
+ enddo
+
+ do i=2,nres-3
+ do k=1,3
+ xpi(k)=0.5d0*(c(k,i-1)+c(k,i))
+ enddo
+ do j=i+2,nres
+ do k=1,3
+ xpj(k)=0.5d0*(c(k,j-1)+c(k,j))
+ enddo
+cd d = (c(1,i)-c(1,j))*(c(1,i)-c(1,j)) +
+cd & (c(2,i)-c(2,j))*(c(2,i)-c(2,j)) +
+cd & (c(3,i)-c(3,j))*(c(3,i)-c(3,j))
+cd print *,'CA',i,j,d
+ d = (xpi(1)-xpj(1))*(xpi(1)-xpj(1)) +
+ & (xpi(2)-xpj(2))*(xpi(2)-xpj(2)) +
+ & (xpi(3)-xpj(3))*(xpi(3)-xpj(3))
+ if ( d.lt.rcomp*rcomp) then
+ ncont=ncont+1
+ icont(1,ncont)=i
+ icont(2,ncont)=j
+ dcont(ncont)=sqrt(d)
+ endif
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,*)
+ write (iout,'(a)') '#PP contact map distances:'
+ do i=1,ncont
+ write (iout,'(3i4,f10.5)')
+ & i,icont(1,i),icont(2,i),dcont(i)
+ enddo
+ endif
+
+c finding parallel beta
+cd write (iout,*) '------- looking for parallel beta -----------'
+ nbeta=0
+ nstrand=0
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if(dcont(i).le.rbeta .and. j1-i1.gt.4 .and.
+ & isec(i1,1).le.1.and.isec(j1,1).le.1.and.
+ & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and.
+ & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0)
+ & ) then
+ ii1=i1
+ jj1=j1
+cd write (iout,*) i1,j1,dcont(i)
+ not_done=.true.
+ do while (not_done)
+ i1=i1+1
+ j1=j1+1
+ do j=1,ncont
+ if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)
+ & .and. dcont(j).le.rbeta .and.
+ & isec(i1,1).le.1.and.isec(j1,1).le.1.and.
+ & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and.
+ & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0)
+ & ) goto 5
+ enddo
+ not_done=.false.
+ 5 continue
+cd write (iout,*) i1,j1,dcont(j),not_done
+ enddo
+ j1=j1-1
+ i1=i1-1
+ if (i1-ii1.gt.1) then
+ ii1=max0(ii1-1,1)
+ jj1=max0(jj1-1,1)
+ nbeta=nbeta+1
+ if(lprint)write(iout,*)'parallel beta',nbeta,ii1,i1,jj1,j1
+
+ nbfrag=nbfrag+1
+ bfrag(1,nbfrag)=ii1
+ bfrag(2,nbfrag)=i1
+ bfrag(3,nbfrag)=jj1
+ bfrag(4,nbfrag)=j1
+
+ do ij=ii1,i1
+ isec(ij,1)=isec(ij,1)+1
+ isec(ij,1+isec(ij,1))=nbeta
+ enddo
+ do ij=jj1,j1
+ isec(ij,1)=isec(ij,1)+1
+ isec(ij,1+isec(ij,1))=nbeta
+ enddo
+
+ if(lprint) then
+ nstrand=nstrand+1
+ if (nbeta.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-1,"..",i1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-1,"..",i1-1,"'"
+ endif
+ nstrand=nstrand+1
+ if (nbeta.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",jj1-1,"..",j1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",jj1-1,"..",j1-1,"'"
+ endif
+ write(12,'(a8,4i4)')
+ & "SetNeigh",ii1-1,i1-1,jj1-1,j1-1
+ endif
+ endif
+ endif
+ enddo
+
+c finding antiparallel beta
+cd write (iout,*) '--------- looking for antiparallel beta ---------'
+
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if (dcont(i).le.rbeta.and.
+ & isec(i1,1).le.1.and.isec(j1,1).le.1.and.
+ & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and.
+ & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0)
+ & ) then
+ ii1=i1
+ jj1=j1
+cd write (iout,*) i1,j1,dcont(i)
+
+ not_done=.true.
+ do while (not_done)
+ i1=i1+1
+ j1=j1-1
+ do j=1,ncont
+ if (i1.eq.icont(1,j).and.j1.eq.icont(2,j) .and.
+ & isec(i1,1).le.1.and.isec(j1,1).le.1.and.
+ & (isec(i1,2).ne.isec(j1,2).or.isec(i1,2)*isec(j1,2).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,3).or.isec(i1,3)*isec(j1,3).eq.0).and.
+ & (isec(i1,2).ne.isec(j1,3).or.isec(i1,2)*isec(j1,3).eq.0).and.
+ & (isec(i1,3).ne.isec(j1,2).or.isec(i1,3)*isec(j1,2).eq.0)
+ & .and. dcont(j).le.rbeta ) goto 6
+ enddo
+ not_done=.false.
+ 6 continue
+cd write (iout,*) i1,j1,dcont(j),not_done
+ enddo
+ i1=i1-1
+ j1=j1+1
+ if (i1-ii1.gt.1) then
+ if(lprint)write (iout,*)'antiparallel beta',
+ & nbeta,ii1-1,i1,jj1,j1-1
+
+ nbfrag=nbfrag+1
+ bfrag(1,nbfrag)=max0(ii1-1,1)
+ bfrag(2,nbfrag)=i1
+ bfrag(3,nbfrag)=jj1
+ bfrag(4,nbfrag)=max0(j1-1,1)
+
+ nbeta=nbeta+1
+ iii1=max0(ii1-1,1)
+ do ij=iii1,i1
+ isec(ij,1)=isec(ij,1)+1
+ isec(ij,1+isec(ij,1))=nbeta
+ enddo
+ jjj1=max0(j1-1,1)
+ do ij=jjj1,jj1
+ isec(ij,1)=isec(ij,1)+1
+ isec(ij,1+isec(ij,1))=nbeta
+ enddo
+
+
+ if (lprint) then
+ nstrand=nstrand+1
+ if (nstrand.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-2,"..",i1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",ii1-2,"..",i1-1,"'"
+ endif
+ nstrand=nstrand+1
+ if (nstrand.le.9) then
+ write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",j1-2,"..",jj1-1,"'"
+ else
+ write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'strand",nstrand,
+ & "' 'num = ",j1-2,"..",jj1-1,"'"
+ endif
+ write(12,'(a8,4i4)')
+ & "SetNeigh",ii1-2,i1-1,jj1-1,j1-2
+ endif
+ endif
+ endif
+ enddo
+
+ if (nstrand.gt.0.and.lprint) then
+ write(12,'(a27,$)') "DefPropRes 'sheet' 'strand1"
+ do i=2,nstrand
+ if (i.le.9) then
+ write(12,'(a9,i1,$)') " | strand",i
+ else
+ write(12,'(a9,i2,$)') " | strand",i
+ endif
+ enddo
+ write(12,'(a1)') "'"
+ endif
+
+
+c finding alpha or 310 helix
+
+ nhelix=0
+ do i=1,ncont
+ i1=icont(1,i)
+ j1=icont(2,i)
+ if (j1.eq.i1+3.and.dcont(i).le.r310
+ & .or.j1.eq.i1+4.and.dcont(i).le.ralfa ) then
+cd if (j1.eq.i1+3) write (iout,*) "found 1-4 ",i1,j1,dcont(i)
+cd if (j1.eq.i1+4) write (iout,*) "found 1-5 ",i1,j1,dcont(i)
+ ii1=i1
+ jj1=j1
+ if (isec(ii1,1).eq.0) then
+ not_done=.true.
+ else
+ not_done=.false.
+ endif
+ do while (not_done)
+ i1=i1+1
+ j1=j1+1
+ do j=1,ncont
+ if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10
+ enddo
+ not_done=.false.
+ 10 continue
+cd write (iout,*) i1,j1,not_done
+ enddo
+ j1=j1-1
+ if (j1-ii1.gt.4) then
+ nhelix=nhelix+1
+cd write (iout,*)'helix',nhelix,ii1,j1
+
+ nhfrag=nhfrag+1
+ hfrag(1,nhfrag)=ii1
+ hfrag(2,nhfrag)=max0(j1-1,1)
+
+ do ij=ii1,j1
+ isec(ij,1)=-1
+ enddo
+ if (lprint) then
+ write (iout,'(a6,i3,2i4)') "Helix",nhelix,ii1-1,j1-2
+ if (nhelix.le.9) then
+ write(12,'(a17,i1,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'helix",nhelix,
+ & "' 'num = ",ii1-1,"..",j1-2,"'"
+ else
+ write(12,'(a17,i2,a9,i3,a2,i3,a1)')
+ & "DefPropRes 'helix",nhelix,
+ & "' 'num = ",ii1-1,"..",j1-2,"'"
+ endif
+ endif
+ endif
+ endif
+ enddo
+
+ if (nhelix.gt.0.and.lprint) then
+ write(12,'(a26,$)') "DefPropRes 'helix' 'helix1"
+ do i=2,nhelix
+ if (nhelix.le.9) then
+ write(12,'(a8,i1,$)') " | helix",i
+ else
+ write(12,'(a8,i2,$)') " | helix",i
+ endif
+ enddo
+ write(12,'(a1)') "'"
+ endif
+
+ if (lprint) then
+ write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'"
+ write(12,'(a20)') "XMacStand ribbon.mac"
+ endif
+
+
+ return
+ end
+c----------------------------------------------------------------------------
+
+ subroutine write_pdb(npdb,titelloc,ee)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ character*50 titelloc1
+ character*(*) titelloc
+ character*3 zahl
+ character*5 liczba5
+ double precision ee
+ integer npdb,ilen
+ external ilen
+
+ titelloc1=titelloc
+ lenpre=ilen(prefix)
+ if (npdb.lt.1000) then
+ call numstr(npdb,zahl)
+ open(ipdb,file=prefix(:lenpre)//'@@'//zahl//'.pdb')
+ else
+ if (npdb.lt.10000) then
+ write(liczba5,'(i1,i4)') 0,npdb
+ else
+ write(liczba5,'(i5)') npdb
+ endif
+ open(ipdb,file=prefix(:lenpre)//'@@'//liczba5//'.pdb')
+ endif
+ call pdbout(ee,titelloc1,ipdb)
+ close(ipdb)
+ return
+ end
+
+c-----------------------------------------------------------
+ subroutine contact_cp2(var,var2,iff,ieval,in_pdb)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.MINIM'
+
+ character*50 linia
+ integer nf,ij(4)
+ double precision var(maxvar),var2(maxvar)
+ double precision time0,time1
+ integer iff(maxres),ieval
+ double precision theta1(maxres),phi1(maxres),alph1(maxres),
+ & omeg1(maxres)
+
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ nhpb0=nhpb
+ ind=0
+ do i=1,nres-3
+ do j=i+3,nres
+ ind=ind+1
+ if ( iff(i).eq.1.and.iff(j).eq.1 ) then
+ d0(ind)=DIST(i,j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else
+ w(ind)=0.0
+ endif
+ enddo
+ enddo
+ call hpb_partition
+
+ do i=1,nres
+ theta1(i)=theta(i)
+ phi1(i)=phi(i)
+ alph1(i)=alph(i)
+ omeg1(i)=omeg(i)
+ enddo
+
+ call var_to_geom(nvar,var2)
+
+ do i=1,nres
+ if ( iff(i).eq.1 ) then
+ theta(i)=theta1(i)
+ phi(i)=phi1(i)
+ alph(i)=alph1(i)
+ omeg(i)=omeg1(i)
+ endif
+ enddo
+
+ call chainbuild
+
+ NX=NRES-3
+ NY=((NRES-4)*(NRES-5))/2
+ call distfit(.true.,200)
+
+
+ ipot0=ipot
+ maxmin0=maxmin
+ maxfun0=maxfun
+ wstrain0=wstrain
+
+ ipot=6
+ maxmin=2000
+ maxfun=5000
+ call geom_to_var(nvar,var)
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+
+
+ iwsk=0
+ nf=0
+ if (iff(1).eq.1) then
+ iwsk=1
+ nf=nf+1
+ ij(nf)=0
+ endif
+ do i=2,nres
+ if ( iwsk.eq.0.and.iff(i-1).eq.0.and.iff(i).eq.1 ) then
+ iwsk=1
+ nf=nf+1
+ ij(nf)=i
+ endif
+ if ( iwsk.eq.1.and.iff(i-1).eq.1.and.iff(i).eq.0 ) then
+ iwsk=0
+ nf=nf+1
+ ij(nf)=i-1
+ endif
+ enddo
+ if (iff(nres).eq.1) then
+ nf=nf+1
+ ij(nf)=nres
+ endif
+
+
+cd write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+cd & "select",ij(1),"-",ij(2),
+cd & ",",ij(3),"-",ij(4)
+cd call write_pdb(in_pdb,linia,etot)
+
+
+ ipot=ipot0
+ maxmin=maxmin0
+ maxfun=maxfun0
+ call minimize(etot,var,iretcode,nfun)
+ ieval=nfun
+
+ nhpb= nhpb0
+ link_start=1
+ link_end=nhpb
+ wstrain=wstrain0
+
+ return
+ end
+c-----------------------------------------------------------
+ subroutine contact_cp(var,var2,iff,ieval,in_pdb)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.MINIM'
+
+ character*50 linia
+ integer nf,ij(4)
+ double precision energy(0:n_ene)
+ double precision var(maxvar),var2(maxvar)
+ double precision time0,time1
+ integer iff(maxres),ieval
+ double precision theta1(maxres),phi1(maxres),alph1(maxres),
+ & omeg1(maxres)
+ logical debug
+
+ debug=.false.
+c debug=.true.
+ if (ieval.eq.-1) debug=.true.
+
+
+c
+c store selected dist. constrains from 1st structure
+c
+#ifdef OSF
+c Intercept NaNs in the coordinates
+c write(iout,*) (var(i),i=1,nvar)
+ x_sum=0.D0
+ do i=1,nvar
+ x_sum=x_sum+var(i)
+ enddo
+ if (x_sum.ne.x_sum) then
+ write(iout,*)" *** contact_cp : Found NaN in coordinates"
+ call flush(iout)
+ print *," *** contact_cp : Found NaN in coordinates"
+ return
+ endif
+#endif
+
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ nhpb0=nhpb
+ ind=0
+ do i=1,nres-3
+ do j=i+3,nres
+ ind=ind+1
+ if ( iff(i).eq.1.and.iff(j).eq.1 ) then
+ d0(ind)=DIST(i,j)
+ w(ind)=10.0
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=10.0
+ dhpb(nhpb)=d0(ind)
+ else
+ w(ind)=0.0
+ endif
+ enddo
+ enddo
+ call hpb_partition
+
+ do i=1,nres
+ theta1(i)=theta(i)
+ phi1(i)=phi(i)
+ alph1(i)=alph(i)
+ omeg1(i)=omeg(i)
+ enddo
+
+c
+c freeze sec.elements from 2nd structure
+c
+ do i=1,nres
+ mask_phi(i)=1
+ mask_theta(i)=1
+ mask_side(i)=1
+ enddo
+
+ call var_to_geom(nvar,var2)
+ call secondary2(debug)
+ do j=1,nbfrag
+ do i=bfrag(1,j),bfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ do i=bfrag(3,j),bfrag(4,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ else
+ do i=bfrag(4,j),bfrag(3,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ endif
+ enddo
+ do j=1,nhfrag
+ do i=hfrag(1,j),hfrag(2,j)
+ mask(i)=0
+ mask_phi(i)=0
+ mask_theta(i)=0
+ enddo
+ enddo
+ mask_r=.true.
+
+c
+c copy selected res from 1st to 2nd structure
+c
+
+ do i=1,nres
+ if ( iff(i).eq.1 ) then
+ theta(i)=theta1(i)
+ phi(i)=phi1(i)
+ alph(i)=alph1(i)
+ omeg(i)=omeg1(i)
+ endif
+ enddo
+
+ if(debug) then
+c
+c prepare description in linia variable
+c
+ iwsk=0
+ nf=0
+ if (iff(1).eq.1) then
+ iwsk=1
+ nf=nf+1
+ ij(nf)=1
+ endif
+ do i=2,nres
+ if ( iwsk.eq.0.and.iff(i-1).eq.0.and.iff(i).eq.1 ) then
+ iwsk=1
+ nf=nf+1
+ ij(nf)=i
+ endif
+ if ( iwsk.eq.1.and.iff(i-1).eq.1.and.iff(i).eq.0 ) then
+ iwsk=0
+ nf=nf+1
+ ij(nf)=i-1
+ endif
+ enddo
+ if (iff(nres).eq.1) then
+ nf=nf+1
+ ij(nf)=nres
+ endif
+
+ write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)')
+ & "SELECT",ij(1)-1,"-",ij(2)-1,
+ & ",",ij(3)-1,"-",ij(4)-1
+
+ endif
+c
+c run optimization
+c
+ call contact_cp_min(var,ieval,in_pdb,linia,debug)
+
+ return
+ end
+
+ subroutine contact_cp_min(var,ieval,in_pdb,linia,debug)
+c
+c input : theta,phi,alph,omeg,in_pdb,linia,debug
+c output : var,ieval
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.MINIM'
+
+ character*50 linia
+ integer nf,ij(4)
+ double precision energy(0:n_ene)
+ double precision var(maxvar)
+ double precision time0,time1
+ integer ieval,info(3)
+ logical debug,fail,check_var,reduce,change
+
+ write(iout,'(a20,i6,a20)')
+ & '------------------',in_pdb,'-------------------'
+
+ if (debug) then
+ call chainbuild
+ call write_pdb(1000+in_pdb,'combined structure',0d0)
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ endif
+
+c
+c run optimization of distances
+c
+c uses d0(),w() and mask() for frozen 2D
+c
+ctest---------------------------------------------
+ctest NX=NRES-3
+ctest NY=((NRES-4)*(NRES-5))/2
+ctest call distfit(debug,5000)
+
+ do i=1,nres
+ mask_side(i)=0
+ enddo
+
+ ipot01=ipot
+ maxmin01=maxmin
+ maxfun01=maxfun
+c wstrain01=wstrain
+ wsc01=wsc
+ wscp01=wscp
+ welec01=welec
+ wvdwpp01=wvdwpp
+c wang01=wang
+ wscloc01=wscloc
+ wtor01=wtor
+ wtor_d01=wtor_d
+
+ ipot=6
+ maxmin=2000
+ maxfun=4000
+c wstrain=1.0
+ wsc=0.0
+ wscp=0.0
+ welec=0.0
+ wvdwpp=0.0
+c wang=0.0
+ wscloc=0.0
+ wtor=0.0
+ wtor_d=0.0
+
+ call geom_to_var(nvar,var)
+cde change=reduce(var)
+ if (check_var(var,info)) then
+ write(iout,*) 'cp_min error in input'
+ print *,'cp_min error in input'
+ return
+ endif
+
+cd call etotal(energy(0))
+cd call enerprint(energy(0))
+cd call check_eint
+
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+cdtest call minimize(etot,var,iretcode,nfun)
+cdtest write(iout,*)'SUMSL return code is',iretcode,' eval SDIST',nfun
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+
+cd call etotal(energy(0))
+cd call enerprint(energy(0))
+cd call check_eint
+
+ do i=1,nres
+ mask_side(i)=1
+ enddo
+
+ ipot=ipot01
+ maxmin=maxmin01
+ maxfun=maxfun01
+c wstrain=wstrain01
+ wsc=wsc01
+ wscp=wscp01
+ welec=welec01
+ wvdwpp=wvdwpp01
+c wang=wang01
+ wscloc=wscloc01
+ wtor=wtor01
+ wtor_d=wtor_d01
+ctest--------------------------------------------------
+
+ if(debug) then
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,a)')' Time for distfit ',time1-time0,' sec'
+ call write_pdb(2000+in_pdb,'distfit structure',0d0)
+ endif
+
+
+ ipot0=ipot
+ maxmin0=maxmin
+ maxfun0=maxfun
+ wstrain0=wstrain
+c
+c run soft pot. optimization
+c with constrains:
+c nhpb,ihpb(),jhpb(),forcon(),dhpb() and hpb_partition
+c and frozen 2D:
+c mask_phi(),mask_theta(),mask_side(),mask_r
+c
+ ipot=6
+ maxmin=2000
+ maxfun=4000
+
+cde change=reduce(var)
+cde if (check_var(var,info)) write(iout,*) 'error before soft'
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+
+ write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0,
+ & nfun/(time1-time0),' SOFT eval/s'
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(3000+in_pdb,'soft structure',etot)
+ endif
+c
+c run full UNRES optimization with constrains and frozen 2D
+c the same variables as soft pot. optimizatio
+c
+ ipot=ipot0
+ maxmin=maxmin0
+ maxfun=maxfun0
+c
+c check overlaps before calling full UNRES minim
+c
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call etotal(energy(0))
+#ifdef OSF
+ write(iout,*) 'N7 ',energy(0)
+ if (energy(0).ne.energy(0)) then
+ write(iout,*) 'N7 error - gives NaN',energy(0)
+ endif
+#endif
+ ieval=1
+ if (energy(1).eq.1.0d20) then
+ write (iout,'(a,1pe14.5)')'#N7_OVERLAP evdw=1d20',energy(1)
+ call overlap_sc(fail)
+ if(.not.fail) then
+ call etotal(energy(0))
+ ieval=ieval+1
+ write (iout,'(a,1pe14.5)')'#N7_OVERLAP evdw after',energy(1)
+ else
+ mask_r=.false.
+ nhpb= nhpb0
+ link_start=1
+ link_end=nhpb
+ wstrain=wstrain0
+ return
+ endif
+ endif
+ call flush(iout)
+c
+cdte time0=MPI_WTIME()
+cde change=reduce(var)
+cde if (check_var(var,info)) then
+cde write(iout,*) 'error before mask dist'
+cde call var_to_geom(nvar,var)
+cde call chainbuild
+cde call write_pdb(10000+in_pdb,'before mask dist',etot)
+cde endif
+cdte call minimize(etot,var,iretcode,nfun)
+cdte write(iout,*)'SUMSL MASK DIST return code is',iretcode,
+cdte & ' eval ',nfun
+cdte ieval=ieval+nfun
+cdte
+cdte time1=MPI_WTIME()
+cdte write (iout,'(a,f6.2,f8.2,a)')
+cdte & ' Time for mask dist min.',time1-time0,
+cdte & nfun/(time1-time0),' eval/s'
+cdte call flush(iout)
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(4000+in_pdb,'mask dist',etot)
+ endif
+c
+c switch off freezing of 2D and
+c run full UNRES optimization with constrains
+c
+ mask_r=.false.
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+cde change=reduce(var)
+cde if (check_var(var,info)) then
+cde write(iout,*) 'error before dist'
+cde call var_to_geom(nvar,var)
+cde call chainbuild
+cde call write_pdb(11000+in_pdb,'before dist',etot)
+cde endif
+
+ call minimize(etot,var,iretcode,nfun)
+
+cde change=reduce(var)
+cde if (check_var(var,info)) then
+cde write(iout,*) 'error after dist',ico
+cde call var_to_geom(nvar,var)
+cde call chainbuild
+cde call write_pdb(12000+in_pdb+ico*1000,'after dist',etot)
+cde endif
+ write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun
+ ieval=ieval+nfun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for dist min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+cde call etotal(energy(0))
+cde write(iout,*) 'N7 after dist',energy(0)
+ call flush(iout)
+
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(in_pdb,linia,etot)
+ endif
+c
+c reset constrains
+c
+ nhpb= nhpb0
+ link_start=1
+ link_end=nhpb
+ wstrain=wstrain0
+
+ return
+ end
+c--------------------------------------------------------
+ subroutine softreg
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.VAR'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+ include 'COMMON.INTERACT'
+c
+ include 'COMMON.DISTFIT'
+ integer iff(maxres)
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision var(maxvar)
+ integer ieval
+c
+ logical debug,ltest,fail
+ character*50 linia
+c
+ linia='test'
+ debug=.true.
+ in_pdb=0
+
+
+
+c------------------------
+c
+c freeze sec.elements
+c
+ do i=1,nres
+ mask_phi(i)=1
+ mask_theta(i)=1
+ mask_side(i)=1
+ iff(i)=0
+ enddo
+
+ do j=1,nbfrag
+ do i=bfrag(1,j),bfrag(2,j)
+ mask_phi(i)=0
+ mask_theta(i)=0
+ iff(i)=1
+ enddo
+ if (bfrag(3,j).le.bfrag(4,j)) then
+ do i=bfrag(3,j),bfrag(4,j)
+ mask_phi(i)=0
+ mask_theta(i)=0
+ iff(i)=1
+ enddo
+ else
+ do i=bfrag(4,j),bfrag(3,j)
+ mask_phi(i)=0
+ mask_theta(i)=0
+ iff(i)=1
+ enddo
+ endif
+ enddo
+ do j=1,nhfrag
+ do i=hfrag(1,j),hfrag(2,j)
+ mask_phi(i)=0
+ mask_theta(i)=0
+ iff(i)=1
+ enddo
+ enddo
+ mask_r=.true.
+
+
+
+ nhpb0=nhpb
+c
+c store dist. constrains
+c
+ do i=1,nres-3
+ do j=i+3,nres
+ if ( iff(i).eq.1.and.iff(j).eq.1 ) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=0.1
+ dhpb(nhpb)=DIST(i,j)
+ endif
+ enddo
+ enddo
+ call hpb_partition
+
+ if (debug) then
+ call chainbuild
+ call write_pdb(100+in_pdb,'input reg. structure',0d0)
+ endif
+
+
+ ipot0=ipot
+ maxmin0=maxmin
+ maxfun0=maxfun
+ wstrain0=wstrain
+ wang0=wang
+c
+c run soft pot. optimization
+c
+ ipot=6
+ wang=3.0
+ maxmin=2000
+ maxfun=4000
+ call geom_to_var(nvar,var)
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+
+ write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0,
+ & nfun/(time1-time0),' SOFT eval/s'
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(300+in_pdb,'soft structure',etot)
+ endif
+c
+c run full UNRES optimization with constrains and frozen 2D
+c the same variables as soft pot. optimizatio
+c
+ ipot=ipot0
+ wang=wang0
+ maxmin=maxmin0
+ maxfun=maxfun0
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'SUMSL MASK DIST return code is',iretcode,
+ & ' eval ',nfun
+ ieval=nfun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')
+ & ' Time for mask dist min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(400+in_pdb,'mask & dist',etot)
+ endif
+c
+c switch off constrains and
+c run full UNRES optimization with frozen 2D
+c
+
+c
+c reset constrains
+c
+ nhpb_c=nhpb
+ nhpb=nhpb0
+ link_start=1
+ link_end=nhpb
+ wstrain=wstrain0
+
+
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'SUMSL MASK return code is',iretcode,' eval ',nfun
+ ieval=ieval+nfun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for mask min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(500+in_pdb,'mask 2d frozen',etot)
+ endif
+
+ mask_r=.false.
+
+
+c
+c run full UNRES optimization with constrains and NO frozen 2D
+c
+
+ nhpb=nhpb_c
+ link_start=1
+ link_end=nhpb
+ maxfun=maxfun0/5
+
+ do ico=1,5
+
+ wstrain=wstrain0/ico
+
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,'(a10,f6.3,a14,i3,a6,i5)')
+ & ' SUMSL DIST',wstrain,' return code is',iretcode,
+ & ' eval ',nfun
+ ieval=nfun
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')
+ & ' Time for dist min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+ if (debug) then
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(600+in_pdb+ico,'dist cons',etot)
+ endif
+
+ enddo
+c
+ nhpb=nhpb0
+ link_start=1
+ link_end=nhpb
+ wstrain=wstrain0
+ maxfun=maxfun0
+
+
+c
+ if (minim) then
+#ifdef MPI
+ time0=MPI_WTIME()
+#else
+ time0=tcpu()
+#endif
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,*)'------------------------------------------------'
+ write(iout,*)'SUMSL return code is',iretcode,' eval ',nfun,
+ & '+ DIST eval',ieval
+
+#ifdef MPI
+ time1=MPI_WTIME()
+#else
+ time1=tcpu()
+#endif
+ write (iout,'(a,f6.2,f8.2,a)')' Time for full min.',time1-time0,
+ & nfun/(time1-time0),' eval/s'
+
+
+ call var_to_geom(nvar,var)
+ call chainbuild
+ call write_pdb(999,'full min',etot)
+ endif
+
+ return
+ end
+
+
+ subroutine beta_slide(i1,i2,i3,i4,i5,ieval,ij)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+ include 'COMMON.CHAIN'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision var(maxvar)
+ integer jdata(5),isec(maxres)
+c
+ jdata(1)=i1
+ jdata(2)=i2
+ jdata(3)=i3
+ jdata(4)=i4
+ jdata(5)=i5
+
+ call secondary2(.false.)
+
+ do i=1,nres
+ isec(i)=0
+ enddo
+ do j=1,nbfrag
+ do i=bfrag(1,j),bfrag(2,j)
+ isec(i)=1
+ enddo
+ do i=bfrag(4,j),bfrag(3,j),sign(1,bfrag(3,j)-bfrag(4,j))
+ isec(i)=1
+ enddo
+ enddo
+ do j=1,nhfrag
+ do i=hfrag(1,j),hfrag(2,j)
+ isec(i)=2
+ enddo
+ enddo
+
+c
+c cut strands at the ends
+c
+ if (jdata(2)-jdata(1).gt.3) then
+ jdata(1)=jdata(1)+1
+ jdata(2)=jdata(2)-1
+ if (jdata(3).lt.jdata(4)) then
+ jdata(3)=jdata(3)+1
+ jdata(4)=jdata(4)-1
+ else
+ jdata(3)=jdata(3)-1
+ jdata(4)=jdata(4)+1
+ endif
+ endif
+
+cv call chainbuild
+cv call etotal(energy(0))
+cv etot=energy(0)
+cv write(iout,*) nnt,nct,etot
+cv call write_pdb(ij*100,'first structure',etot)
+cv write(iout,*) 'N16 test',(jdata(i),i=1,5)
+
+c------------------------
+c generate constrains
+c
+ ishift=jdata(5)-2
+ if(ishift.eq.0) ishift=-2
+ nhpb0=nhpb
+ call chainbuild
+ do i=jdata(1),jdata(2)
+ isec(i)=-1
+ if(jdata(4).gt.jdata(3))then
+ do j=jdata(3)+i-jdata(1)-2,jdata(3)+i-jdata(1)+2
+ isec(j)=-1
+cd print *,i,j,j+ishift
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=1000.0
+ dhpb(nhpb)=DIST(i,j+ishift)
+ enddo
+ else
+ do j=jdata(3)-i+jdata(1)+2,jdata(3)-i+jdata(1)-2,-1
+ isec(j)=-1
+cd print *,i,j,j+ishift
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=1000.0
+ dhpb(nhpb)=DIST(i,j+ishift)
+ enddo
+ endif
+ enddo
+
+ do i=nnt,nct-2
+ do j=i+2,nct
+ if(isec(i).gt.0.or.isec(j).gt.0) then
+cd print *,i,j
+ nhpb=nhpb+1
+ ihpb(nhpb)=i
+ jhpb(nhpb)=j
+ forcon(nhpb)=0.1
+ dhpb(nhpb)=DIST(i,j)
+ endif
+ enddo
+ enddo
+
+ call hpb_partition
+
+ call geom_to_var(nvar,var)
+ maxfun0=maxfun
+ wstrain0=wstrain
+ maxfun=4000/5
+
+ do ico=1,5
+
+ wstrain=wstrain0/ico
+
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,'(a10,f6.3,a14,i3,a6,i5)')
+ & ' SUMSL DIST',wstrain,' return code is',iretcode,
+ & ' eval ',nfun
+ ieval=ieval+nfun
+
+ enddo
+c
+ nhpb=nhpb0
+ call hpb_partition
+ wstrain=wstrain0
+ maxfun=maxfun0
+c
+cd print *,etot
+ wscloc0=wscloc
+ wscloc=10.0
+ call sc_move(nnt,nct,100,100d0,nft_sc,etot)
+ wscloc=wscloc0
+cv call chainbuild
+cv call etotal(energy(0))
+cv etot=energy(0)
+cv call write_pdb(ij*100+10,'sc_move',etot)
+cd call intout
+cd print *,nft_sc,etot
+
+ return
+ end
+
+ subroutine beta_zip(i1,i2,ieval,ij)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ include 'COMMON.FFIELD'
+ include 'COMMON.MINIM'
+ include 'COMMON.CHAIN'
+ double precision time0,time1
+ double precision energy(0:n_ene),ee
+ double precision var(maxvar)
+ character*10 test
+
+cv call chainbuild
+cv call etotal(energy(0))
+cv etot=energy(0)
+cv write(test,'(2i5)') i1,i2
+cv call write_pdb(ij*100,test,etot)
+cv write(iout,*) 'N17 test',i1,i2,etot,ij
+
+c
+c generate constrains
+c
+ nhpb0=nhpb
+ nhpb=nhpb+1
+ ihpb(nhpb)=i1
+ jhpb(nhpb)=i2
+ forcon(nhpb)=1000.0
+ dhpb(nhpb)=4.0
+
+ call hpb_partition
+
+ call geom_to_var(nvar,var)
+ maxfun0=maxfun
+ wstrain0=wstrain
+ maxfun=1000/5
+
+ do ico=1,5
+ wstrain=wstrain0/ico
+ call minimize(etot,var,iretcode,nfun)
+ write(iout,'(a10,f6.3,a14,i3,a6,i5)')
+ & ' SUMSL DIST',wstrain,' return code is',iretcode,
+ & ' eval ',nfun
+ ieval=ieval+nfun
+c do not comment the next line
+ call var_to_geom(nvar,var)
+cv call chainbuild
+cv call write_pdb(ij*100+ico,'dist cons',etot)
+ enddo
+
+ nhpb=nhpb0
+ call hpb_partition
+ wstrain=wstrain0
+ maxfun=maxfun0
+
+cv call etotal(energy(0))
+cv etot=energy(0)
+cv write(iout,*) 'N17 test end',i1,i2,etot,ij
+
+
+ return
+ end
--- /dev/null
+C $Date: 1994/10/05 16:41:52 $
+C $Revision: 2.2 $
+C
+C
+C
+ subroutine set_timers
+c
+ implicit none
+ double precision tcpu
+ include 'COMMON.TIME1'
+#ifdef MP
+ include 'mpif.h'
+#endif
+C Diminish the assigned time limit a little so that there is some time to
+C end a batch job
+c timlim=batime-150.0
+C Calculate the initial time, if it is not zero (e.g. for the SUN).
+ stime=tcpu()
+#ifdef MPI
+ walltime=MPI_WTIME()
+ time_reduce=0.0d0
+ time_allreduce=0.0d0
+ time_bcast=0.0d0
+ time_gather=0.0d0
+ time_sendrecv=0.0d0
+ time_scatter=0.0d0
+ time_scatter_fmat=0.0d0
+ time_scatter_ginv=0.0d0
+ time_scatter_fmatmult=0.0d0
+ time_scatter_ginvmult=0.0d0
+ time_barrier_e=0.0d0
+ time_barrier_g=0.0d0
+ time_enecalc=0.0d0
+ time_sumene=0.0d0
+ time_lagrangian=0.0d0
+ time_sumgradient=0.0d0
+ time_intcartderiv=0.0d0
+ time_inttocart=0.0d0
+ time_ginvmult=0.0d0
+ time_fricmatmult=0.0d0
+ time_cartgrad=0.0d0
+ time_bcastc=0.0d0
+ time_bcast7=0.0d0
+ time_bcastw=0.0d0
+ time_intfcart=0.0d0
+ time_vec=0.0d0
+ time_mat=0.0d0
+ time_fric=0.0d0
+ time_stoch=0.0d0
+ time_fricmatmult=0.0d0
+ time_fsample=0.0d0
+#endif
+cd print *,' in SET_TIMERS stime=',stime
+ return
+ end
+C------------------------------------------------------------------------------
+ logical function stopx(nf)
+C This function returns .true. if one of the following reasons to exit SUMSL
+C occurs. The "reason" code is stored in WHATSUP passed thru a COMMON block:
+C
+C... WHATSUP = 0 - go on, no reason to stop. Stopx will return .false.
+C... 1 - Time up in current node;
+C... 2 - STOP signal was received from another node because the
+C... node's task was accomplished (parallel only);
+C... -1 - STOP signal was received from another node because of error;
+C... -2 - STOP signal was received from another node, because
+C... the node's time was up.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer nf
+ logical ovrtim
+#ifdef MP
+ include 'mpif.h'
+ include 'COMMON.INFO'
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+ integer Kwita
+
+cd print *,'Processor',MyID,' NF=',nf
+#ifndef MPI
+ if (ovrtim()) then
+C Finish if time is up.
+ stopx = .true.
+ WhatsUp=1
+#ifdef MPL
+ else if (mod(nf,100).eq.0) then
+C Other processors might have finished. Check this every 100th function
+C evaluation.
+C Master checks if any other processor has sent accepted conformation(s) to it.
+ if (MyID.ne.MasterID) call receive_mcm_info
+ if (MyID.eq.MasterID) call receive_conf
+cd print *,'Processor ',MyID,' is checking STOP: nf=',nf
+ call recv_stop_sig(Kwita)
+ if (Kwita.eq.-1) then
+ write (iout,'(a,i4,a,i5)') 'Processor',
+ & MyID,' has received STOP signal in STOPX; NF=',nf
+ write (*,'(a,i4,a,i5)') 'Processor',
+ & MyID,' has received STOP signal in STOPX; NF=',nf
+ stopx=.true.
+ WhatsUp=2
+ elseif (Kwita.eq.-2) then
+ write (iout,*)
+ & 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
+ write (*,*)
+ & 'Processor',MyID,' received TIMEUP-STOP signal in SUMSL.'
+ WhatsUp=-2
+ stopx=.true.
+ else if (Kwita.eq.-3) then
+ write (iout,*)
+ & 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
+ write (*,*)
+ & 'Processor',MyID,' received ERROR-STOP signal in SUMSL.'
+ WhatsUp=-1
+ stopx=.true.
+ else
+ stopx=.false.
+ WhatsUp=0
+ endif
+#endif
+ else
+ stopx = .false.
+ WhatsUp=0
+ endif
+#else
+ stopx=.false.
+#endif
+
+#ifdef OSF
+c Check for FOUND_NAN flag
+ if (FOUND_NAN) then
+ write(iout,*)" *** stopx : Found a NaN"
+ stopx=.true.
+ endif
+#endif
+
+ return
+ end
+C--------------------------------------------------------------------------
+ logical function ovrtim()
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ real*8 tcpu
+#ifdef MPI
+ include "mpif.h"
+ curtim = MPI_Wtime()-walltime
+#else
+ curtim= tcpu()
+#endif
+C curtim is the current time in seconds.
+c write (iout,*) "curtim",curtim," timlim",timlim," safety",safety
+ if (curtim .ge. timlim - safety) then
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,'(a,f10.2,a,f10.2,a,f10.2,a)')
+ & "***************** Elapsed time (",curtim,
+ & " s) is within the safety limit (",safety,
+ & " s) of the allocated time (",timlim," s). Terminating."
+ ovrtim=.true.
+ else
+ ovrtim=.false.
+ endif
+ return
+ end
+**************************************************************************
+ double precision function tcpu()
+ include 'COMMON.TIME1'
+#ifdef ES9000
+****************************
+C Next definition for EAGLE (ibm-es9000)
+ real*8 micseconds
+ integer rcode
+ tcpu=cputime(micseconds,rcode)
+ tcpu=(micseconds/1.0E6) - stime
+****************************
+#endif
+#ifdef SUN
+****************************
+C Next definitions for sun
+ REAL*8 ECPU,ETIME,ETCPU
+ dimension tarray(2)
+ tcpu=etime(tarray)
+ tcpu=tarray(1)
+****************************
+#endif
+#ifdef KSR
+****************************
+C Next definitions for ksr
+C this function uses the ksr timer ALL_SECONDS from the PMON library to
+C return the elapsed time in seconds
+ tcpu= all_seconds() - stime
+****************************
+#endif
+#ifdef SGI
+****************************
+C Next definitions for sgi
+ real timar(2), etime
+ seconds = etime(timar)
+Cd print *,'seconds=',seconds,' stime=',stime
+C usrsec = timar(1)
+C syssec = timar(2)
+ tcpu=seconds - stime
+****************************
+#endif
+
+#ifdef LINUX
+****************************
+C Next definitions for sgi
+ real timar(2), etime
+ seconds = etime(timar)
+Cd print *,'seconds=',seconds,' stime=',stime
+C usrsec = timar(1)
+C syssec = timar(2)
+ tcpu=seconds - stime
+****************************
+#endif
+
+
+#ifdef CRAY
+****************************
+C Next definitions for Cray
+C call date(curdat)
+C curdat=curdat(1:9)
+C call clock(curtim)
+C curtim=curtim(1:8)
+ cpusec = second()
+ tcpu=cpusec - stime
+****************************
+#endif
+#ifdef AIX
+****************************
+C Next definitions for RS6000
+ integer*4 i1,mclock
+ i1 = mclock()
+ tcpu = (i1+0.0D0)/100.0D0
+#endif
+#ifdef WINPGI
+****************************
+c next definitions for windows NT Digital fortran
+ real time_real
+ call cpu_time(time_real)
+ tcpu = time_real
+#endif
+#ifdef WINIFL
+****************************
+c next definitions for windows NT Digital fortran
+ real time_real
+ call cpu_time(time_real)
+ tcpu = time_real
+#endif
+
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine dajczas(rntime,hrtime,mintime,sectime)
+ include 'COMMON.IOUNITS'
+ real*8 rntime,hrtime,mintime,sectime
+ hrtime=rntime/3600.0D0
+ hrtime=aint(hrtime)
+ mintime=aint((rntime-3600.0D0*hrtime)/60.0D0)
+ sectime=aint((rntime-3600.0D0*hrtime-60.0D0*mintime)+0.5D0)
+ if (sectime.eq.60.0D0) then
+ sectime=0.0D0
+ mintime=mintime+1.0D0
+ endif
+ ihr=hrtime
+ imn=mintime
+ isc=sectime
+ write (iout,328) ihr,imn,isc
+ 328 FORMAT(//'***** Computation time: ',I4 ,' hours ',I2 ,
+ 1 ' minutes ', I2 ,' seconds *****')
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine print_detailed_timing
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+c time1=MPI_WTIME()
+ write (iout,'(80(1h=)/a/(80(1h=)))')
+ & "Details of FG communication time"
+ write (*,'(7(a40,1pe15.5/),40(1h-)/a40,1pe15.5/80(1h=))')
+ & "BROADCAST:",time_bcast,"REDUCE:",time_reduce,
+ & "GATHER:",time_gather,
+ & "SCATTER:",time_scatter,"SENDRECV:",time_sendrecv,
+ & "BARRIER ene",time_barrier_e,
+ & "BARRIER grad",time_barrier_g,
+ & "TOTAL:",
+ & time_bcast+time_reduce+time_gather+time_scatter+time_sendrecv
+ write (*,*) fg_rank,myrank,
+ & ': Total wall clock time',time1-walltime,' sec'
+ write (*,*) "Processor",fg_rank,myrank,
+ & ": BROADCAST time",time_bcast," REDUCE time",
+ & time_reduce," GATHER time",time_gather," SCATTER time",
+ & time_scatter,
+ & " SCATTER fmatmult",time_scatter_fmatmult,
+ & " SCATTER ginvmult",time_scatter_ginvmult,
+ & " SCATTER fmat",time_scatter_fmat,
+ & " SCATTER ginv",time_scatter_ginv,
+ & " SENDRECV",time_sendrecv,
+ & " BARRIER ene",time_barrier_e,
+ & " BARRIER GRAD",time_barrier_g,
+ & " BCAST7",time_bcast7," BCASTC",time_bcastc,
+ & " BCASTW",time_bcastw," ALLREDUCE",time_allreduce,
+ & " TOTAL",
+ & time_bcast+time_reduce+time_gather+time_scatter+
+ & time_sendrecv+time_barrier+time_bcastc
+ write (*,*) "Processor",fg_rank,myrank," enecalc",time_enecalc
+ write (*,*) "Processor",fg_rank,myrank," sumene",time_sumene
+ write (*,*) "Processor",fg_rank,myrank," intfromcart",
+ & time_intfcart
+ write (*,*) "Processor",fg_rank,myrank," vecandderiv",
+ & time_vec
+ write (*,*) "Processor",fg_rank,myrank," setmatrices",
+ & time_mat
+ write (*,*) "Processor",fg_rank,myrank," ginvmult",
+ & time_ginvmult
+ write (*,*) "Processor",fg_rank,myrank," fricmatmult",
+ & time_fricmatmult
+ write (*,*) "Processor",fg_rank,myrank," inttocart",
+ & time_inttocart
+ write (*,*) "Processor",fg_rank,myrank," sumgradient",
+ & time_sumgradient
+ write (*,*) "Processor",fg_rank,myrank," intcartderiv",
+ & time_intcartderiv
+ if (fg_rank.eq.0) then
+ write (*,*) "Processor",fg_rank,myrank," lagrangian",
+ & time_lagrangian
+ write (*,*) "Processor",fg_rank,myrank," cartgrad",
+ & time_cartgrad
+ endif
+ return
+ end
--- /dev/null
+#ifdef MPI
+ Subroutine together
+c feeds tasks for parallel processing
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ real ran1,ran2
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ real tcpu
+ double precision time_start,time_start_c,time0f,time0i
+ logical ovrtim,sync_iter,timeout,flag,timeout1
+ dimension muster(mpi_status_size)
+ dimension t100(0:100),indx(mxio)
+ dimension xout(maxvar),eout(mxch*(mxch+1)/2+1),ind(9)
+ dimension cout(2)
+ parameter (rad=1.745329252d-2)
+
+cccccccccccccccccccccccccccccccccccccccccccccccc
+ IF (ME.EQ.KING) THEN
+
+ time0f=MPI_WTIME()
+ ilastnstep=1
+ sync_iter=.false.
+ numch=1
+ nrmsdb=0
+ nrmsdb1=0
+ rmsdbc1c=rmsdbc1
+ nstep=0
+ call csa_read
+ call make_array
+
+ if(iref.ne.0) call from_int(1,0,idum)
+
+c To minimize input conformation (bank conformation)
+c Output to $mol.reminimized
+ if (irestart.lt.0) then
+ call read_bank(0,nft,cutdifr)
+ if (irestart.lt.-10) then
+ p_cut=nres*4.d0
+ call prune_bank(p_cut)
+ return
+ endif
+ call reminimize(jlee)
+ return
+ endif
+
+ if (irestart.eq.0) then
+ call initial_write
+ nbank=nconf
+ ntbank=nconf
+ if (ntbankm.eq.0) ntbank=0
+ nstep=0
+ nft=0
+ do i=1,mxio
+ ibank(i)=0
+ jbank(i)=0
+ enddo
+ else
+ call restart_write
+c!bankt call read_bankt(jlee,nft,cutdifr)
+ call read_bank(jlee,nft,cutdifr)
+ call read_rbank(jlee,adif)
+ if(iref.ne.0) call from_int(1,0,idum)
+ endif
+
+ nstmax=nstmax+nstep
+ ntrial=n1+n2+n3+n4+n5+n6+n7+n8
+ ntry=ntrial+1
+ ntry=ntry*nseed
+
+c ntrial : number of trial conformations per seed.
+c ntry : total number of trial conformations including seed conformations.
+
+ idum2=-123
+#ifdef G77
+ imax=2**30-1
+#else
+ imax=2**31-1
+#endif
+ ENDIF
+
+ call mpi_bcast(jend,1,mpi_integer,0,CG_COMM,ierr)
+cccccccccccccccccccccccccccccccccccccccc
+ do 300 jlee=1,jend
+cccccccccccccccccccccccccccccccccccccccc
+ 331 continue
+ IF (ME.EQ.KING) THEN
+ if(sync_iter) goto 333
+ idum=- ran2(idum2)*imax
+ if(jlee.lt.jstart) goto 300
+
+C Restart the random number generator for conformation generation
+
+ if(irestart.gt.0) then
+ idum2=idum2+nstep
+ if(idum2.le.0) idum2=-idum2+1
+ idum=- ran2(idum2)*imax
+ endif
+
+ idumm=idum
+ call vrndst(idumm)
+
+ open(icsa_seed,file=csa_seed,status="old")
+ write(icsa_seed,*) "jlee : ",jlee
+ close(icsa_seed)
+
+ call history_append
+ write(icsa_history,*) "number of procs is ",nodes
+ write(icsa_history,*) jlee,idum,idum2
+ close(icsa_history)
+
+cccccccccccccccccccccccccccccccccccccccccccccccc
+ 333 icycle=0
+
+ call history_append
+ write(icsa_history,*) "nbank is ",nbank
+ close(icsa_history)
+
+ if(irestart.eq.1) goto 111
+ if(irestart.eq.2) then
+ icycle=0
+ do i=1,nbank
+ ibank(i)=1
+ enddo
+ do i=nbank+1,nbank+nconf
+ ibank(i)=0
+ enddo
+ endif
+
+c start energy minimization
+ nconfr=max0(nconf+nadd,nodes-1)
+ if (sync_iter) nconf_in=0
+c king-emperor - feed input and sort output
+ write (iout,*) "NCONF_IN",nconf_in
+ m=0
+ if (nconf_in.gt.0) then
+c al 7/2/00 - added possibility to read in some of the initial conformations
+ do m=1,nconf_in
+ read (intin,'(i5)',end=11,err=12) iconf
+ 12 continue
+ write (iout,*) "write READ_ANGLES",iconf,m
+ call read_angles(intin,*11)
+ if (iref.eq.0) then
+ mm=m
+ else
+ mm=m+1
+ endif
+ do j=2,nres-1
+ dihang_in(1,j,1,mm)=theta(j+1)
+ dihang_in(2,j,1,mm)=phi(j+2)
+ dihang_in(3,j,1,mm)=alph(j)
+ dihang_in(4,j,1,mm)=omeg(j)
+ enddo
+ enddo ! m
+ goto 13
+ 11 write (iout,*) nconf_in," conformations requested, but only",
+ & m-1," found in the angle file."
+ nconf_in=m-1
+ 13 continue
+ m=nconf_in
+ write (iout,*) nconf_in,
+ & " initial conformations have been read in."
+ endif
+ if (iref.eq.0) then
+ if (nconfr.gt.nconf_in) then
+ call make_ranvar(nconfr,m,idum)
+ write (iout,*) nconfr-nconf_in,
+ & " conformations have been generated randomly."
+ endif
+ else
+ nconfr=nconfr*2
+ call from_int(nconfr,m,idum)
+c call from_pdb(nconfr,idum)
+ endif
+ write (iout,*) 'Exitted from make_ranvar nconfr=',nconfr
+ write (*,*) 'Exitted from make_ranvar nconfr=',nconfr
+ do m=1,nconfr
+ write (iout,*) 'Initial conformation',m
+ write(iout,'(8f10.4)') (rad2deg*dihang_in(1,j,1,m),j=2,nres-1)
+ write(iout,'(8f10.4)') (rad2deg*dihang_in(2,j,1,m),j=2,nres-1)
+ write(iout,'(8f10.4)') (rad2deg*dihang_in(3,j,1,m),j=2,nres-1)
+ write(iout,'(8f10.4)') (rad2deg*dihang_in(4,j,1,m),j=2,nres-1)
+ enddo
+ write(iout,*)'Calling FEEDIN NCONF',nconfr
+ time1i=MPI_WTIME()
+ call feedin(nconfr,nft)
+ write (iout,*) ' Time for first bank min.',MPI_WTIME()-time1i
+ call history_append
+ write(icsa_history,*) jlee,nft,nbank
+ write(icsa_history,851) (etot(i),i=1,nconfr)
+ write(icsa_history,850) (rmsn(i),i=1,nconfr)
+ write(icsa_history,850) (pncn(i),i=1,nconfr)
+ write(icsa_history,*)
+ close(icsa_history)
+ ELSE
+c To minimize input conformation (bank conformation)
+c Output to $mol.reminimized
+ if (irestart.lt.0) then
+ call reminimize(jlee)
+ return
+ endif
+ if (irestart.eq.1) goto 111
+c soldier - perform energy minimization
+ 334 call minim_jlee
+
+
+ ENDIF
+
+ccccccccccccccccccccccccccccccccccc
+c need to syncronize all procs
+ call mpi_barrier(CG_COMM,ierr)
+ if (ierr.ne.0) then
+ print *, ' cannot synchronize MPI'
+ stop
+ endif
+ccccccccccccccccccccccccccccccccccc
+
+ IF (ME.EQ.KING) THEN
+
+c print *,"ok after minim"
+ nstep=nstep+nconf
+ if(irestart.eq.2) then
+ nbank=nbank+nconf
+c ntbank=ntbank+nconf
+ if(ntbank.gt.ntbankm) ntbank=ntbankm
+ endif
+c print *,"ok before indexx"
+ if(iref.eq.0) then
+ call indexx(nconfr,etot,indx)
+ else
+c cc/al 7/6/00
+ do k=1,nconfr
+ indx(k)=k
+ enddo
+ call indexx(nconfr-nconf_in,rmsn(nconf_in+1),indx(nconf_in+1))
+ do k=nconf_in+1,nconfr
+ indx(k)=indx(k)+nconf_in
+ enddo
+c cc/al
+c call indexx(nconfr,rmsn,indx)
+ endif
+c print *,"ok after indexx"
+ do im=1,nconf
+ m=indx(im)
+ if (m.gt.mxio .or. m.lt.1) then
+ write (iout,*) 'Dimension ERROR in TOGEHER: IM',im,' M',m
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ jbank(im+nbank-nconf)=0
+ bene(im+nbank-nconf)=etot(m)
+ rene(im+nbank-nconf)=etot(m)
+c!bankt btene(im)=etot(m)
+c
+ brmsn(im+nbank-nconf)=rmsn(m)
+ bpncn(im+nbank-nconf)=pncn(m)
+ rrmsn(im+nbank-nconf)=rmsn(m)
+ rpncn(im+nbank-nconf)=pncn(m)
+ if (im+nbank-nconf.gt.mxio .or. im+nbank-nconf.lt.1) then
+ write (iout,*) 'Dimension ERROR in TOGEHER: IM',im,
+ & ' NBANK',nbank,' NCONF',nconf,' IM+NBANK-NCONF',im+nbank-nconf
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ bvar(i,j,k,im+nbank-nconf)=dihang(i,j,k,m)
+ rvar(i,j,k,im+nbank-nconf)=dihang(i,j,k,m)
+c!bankt btvar(i,j,k,im)=dihang(i,j,k,m)
+c
+ enddo
+ enddo
+ enddo
+ if(iref.eq.1) then
+ if(brmsn(im+nbank-nconf).gt.rmscut.or.
+ & bpncn(im+nbank-nconf).lt.pnccut) ibank(im+nbank-nconf)=9
+ endif
+ if(vdisulf) then
+ bvar_ns(im+nbank-nconf)=ns-2*nss
+ k=0
+ do i=1,ns
+ j=1
+ do while( iss(i).ne.ihpb(j)-nres .and.
+ & iss(i).ne.jhpb(j)-nres .and. j.le.nss)
+ j=j+1
+ enddo
+ if (j.gt.nss) then
+ k=k+1
+ bvar_s(k,im+nbank-nconf)=iss(i)
+ endif
+ enddo
+ endif
+ bvar_nss(im+nbank-nconf)=nss
+ do i=1,nss
+ bvar_ss(1,i,im+nbank-nconf)=ihpb(i)
+ bvar_ss(2,i,im+nbank-nconf)=jhpb(i)
+ enddo
+ enddo
+ ENDIF
+
+ 111 continue
+
+ IF (ME.EQ.KING) THEN
+
+ call find_max
+ call find_min
+
+ if (tm_score) then
+ call get_diff_p
+ else
+ call get_diff
+ endif
+ if(nbank.eq.nconf.and.irestart.eq.0) then
+ adif=avedif
+ endif
+
+ write (iout,*) "AVEDIF",avedif
+ cutdif=adif/cut1
+ ctdif1=adif/cut2
+
+cd print *,"adif,xctdif,cutdifr"
+cd print *,adif,xctdif,cutdifr
+ nst=ntotal/ntrial/nseed
+ xctdif=(cutdif/ctdif1)**(-1.0/nst)
+ if(irestart.ge.1) call estimate_cutdif(adif,xctdif,cutdifr)
+c print *,"ok after estimate"
+
+ irestart=0
+
+ call write_rbank(jlee,adif,nft)
+ call write_bank(jlee,nft)
+c!bankt call write_bankt(jlee,nft)
+c call write_bank1(jlee)
+ call history_append
+ write(icsa_history,*) "xctdif: ", xctdif,nst,adif/cut1,ctdif1
+ write(icsa_history,851) (bene(i),i=1,nbank)
+ write(icsa_history,850) (brmsn(i),i=1,nbank)
+ write(icsa_history,850) (bpncn(i),i=1,nbank)
+ close(icsa_history)
+ 850 format(10f8.3)
+ 851 format(5e15.6)
+
+ ifar=nseed/4*3+1
+ ifar=nseed+1
+ ENDIF
+
+
+ finished=.false.
+ iter = 0
+ irecv = 0
+ isent =0
+ ifrom= 0
+ time0i=MPI_WTIME()
+ time1i=time0i
+ time_start_c=time0i
+ if (.not.sync_iter) then
+ time_start=time0i
+ nft00=nft
+ else
+ sync_iter=.false.
+ endif
+ nft00_c=nft
+ nft0i=nft
+ccccccccccccccccccccccccccccccccccccccc
+ do while (.not. finished)
+ccccccccccccccccccccccccccccccccccccccc
+crc print *,"iter ", iter,' isent=',isent
+
+ IF (ME.EQ.KING) THEN
+c start energy minimization
+
+ if (isent.eq.0) then
+c king-emperor - select seeds & make var & feed input
+cd print *,'generating new conf',ntrial,MPI_WTIME()
+ call select_is(nseed,ifar,idum)
+
+ open(icsa_seed,file=csa_seed,status="old")
+ write(icsa_seed,39)
+ & jlee,icycle,nstep,(is(i),bene(is(i)),i=1,nseed)
+ close(icsa_seed)
+ call history_append
+ write(icsa_history,40) jlee,icycle,nstep,cutdif,ibmin,ibmax,
+ * ebmin,ebmax,nft,iuse,nbank,ntbank
+ close(icsa_history)
+
+
+
+ call make_var(ntry,idum,iter)
+cd print *,'new trial generated',ntrial,MPI_WTIME()
+ time2i=MPI_WTIME()
+ write (iout,'(a20,i4,f12.2)')
+ & 'Time for make trial',iter+1,time2i-time1i
+ endif
+
+crc write(iout,*)'1:Calling FEEDIN NTRY',NTRY,' ntrial',ntrial
+crc call feedin(ntry,nft)
+
+ isent=isent+1
+ if (isent.ge.nodes.or.iter.gt.0) then
+ct print *,'waiting ',MPI_WTIME()
+ irecv=irecv+1
+ call recv(0,ifrom,xout,eout,ind,timeout)
+ct print *,' ',irecv,' received from',ifrom,MPI_WTIME()
+
+ if(tm_score) then
+ nft=nft+ind(3)
+ movernx(irecv)=iabs(ind(5))
+ call getx(ind,xout,eout,cout,rad,iw_pdb,irecv)
+ if(vdisulf) then
+ nss_out(irecv)=nss
+ do i=1,nss
+ iss_out(i,irecv)=ihpb(i)
+ jss_out(i,irecv)=jhpb(i)
+ enddo
+ endif
+ if(iw_pdb.gt.0)
+ & call write_csa_pdb(xout,eout,nft,irecv,iw_pdb)
+ endif
+
+ if(tm_score.and.eout(1).lt.ebmax) then
+ if(iref.eq.0 .or.
+ & (rmsn(irecv).le.rmscut.and.pncn(irecv).ge.pnccut))
+ & call refresh_bank_master_tmscore(ifrom,eout(1),irecv)
+ endif
+ else
+ ifrom=ifrom+1
+ endif
+
+ct print *,'sending to',ifrom,MPI_WTIME()
+ call send(isent,ifrom,iter)
+ct print *,isent,' sent ',MPI_WTIME()
+
+c store results -----------------------------------------------
+ if ((isent.ge.nodes.or.iter.gt.0).and..not.tm_score) then
+ nft=nft+ind(3)
+ movernx(irecv)=iabs(ind(5))
+ call getx(ind,xout,eout,cout,rad,iw_pdb,irecv)
+ if(vdisulf) then
+ nss_out(irecv)=nss
+ do i=1,nss
+ iss_out(i,irecv)=ihpb(i)
+ jss_out(i,irecv)=jhpb(i)
+ enddo
+ endif
+ if(iw_pdb.gt.0)
+ & call write_csa_pdb(xout,eout,nft,irecv,iw_pdb)
+ endif
+c--------------------------------------------------------------
+ if (isent.eq.ntry) then
+ time1i=MPI_WTIME()
+ write (iout,'(a18,f12.2,a14,f10.2)')
+ & 'Nonsetup time ',time1i-time_start_c,
+ & ' sec, Eval/s =',(nft-nft00_c)/(time1i-time_start_c)
+ write (iout,'(a14,i4,f12.2,a14,f10.2)')
+ & 'Time for iter ',iter+1,time1i-time0i,
+ & ' sec, Eval/s =',(nft-nft0i)/(time1i-time0i)
+ time0i=time1i
+ nft0i=nft
+ cutdif=cutdif*xctdif
+ if(cutdif.lt.ctdif1) cutdif=ctdif1
+ if (iter.eq.0) then
+ print *,'UPDATING ',ntry-nodes+1,irecv
+ write(iout,*) 'UPDATING ',ntry-nodes+1
+ iter=iter+1
+c----------------- call update(ntry-nodes+1) -------------------
+ nstep=nstep+ntry-nseed-(nodes-1)
+ if (tm_score) then
+ctm call refresh_bank(ntry)
+ call print_mv_stat
+ do i=0,mxmv
+ do j=1,3
+ nstatnx_tot(i,j)=nstatnx_tot(i,j)+nstatnx(i,j)
+ nstatnx(i,j)=0
+ enddo
+ enddo
+ else
+ call refresh_bank(ntry-nodes+1)
+ endif
+c!bankt call refresh_bankt(ntry-nodes+1)
+ else
+c----------------- call update(ntry) ---------------------------
+ iter=iter+1
+ print *,'UPDATING ',ntry,irecv
+ write(iout,*) 'UPDATING ',ntry
+ nstep=nstep+ntry-nseed
+ if (tm_score) then
+ctm call refresh_bank(ntry)
+ call print_mv_stat
+ do i=0,mxmv
+ do j=1,3
+ nstatnx_tot(i,j)=nstatnx_tot(i,j)+nstatnx(i,j)
+ nstatnx(i,j)=0
+ enddo
+ enddo
+ else
+ call refresh_bank(ntry)
+ endif
+c!bankt call refresh_bankt(ntry)
+ endif
+c-----------------------------------------------------------------
+
+ call write_bank(jlee,nft)
+c!bankt call write_bankt(jlee,nft)
+ call find_min
+
+ time1i=MPI_WTIME()
+ write (iout,'(a20,i4,f12.2)')
+ & 'Time for refresh ',iter,time1i-time0i
+
+ if(ebmin.lt.estop) finished=.true.
+ if(icycle.gt.icmax) then
+ call write_bank1(jlee)
+ do i=1,nbank
+c ibank(i)=2
+ ibank(i)=1
+ enddo
+ nbank=nbank+nconf
+ if(nbank.gt.nbankm) then
+ nbank=nbank-nconf
+ finished=.true.
+ else
+crc goto 333
+ sync_iter=.true.
+ endif
+ endif
+ if(nstep.gt.nstmax) finished=.true.
+
+ if(finished.or.sync_iter) then
+ do ij=1,nodes-1
+ call recv(1,ifrom,xout,eout,ind,timeout)
+ if (timeout) then
+ nstep=nstep+ij-1
+ print *,'ERROR worker is not responding'
+ write(iout,*) 'ERROR worker is not responding'
+ time1i=MPI_WTIME()-time_start_c
+ print *,'End of cycle, master time for ',iter,' iters ',
+ & time1i,'sec, Eval/s ',(nft-nft00_c)/time1i
+ write (iout,*) 'End of cycle, master time for ',iter,
+ & ' iters ',time1i,' sec'
+ write (iout,*) 'Total eval/s ',(nft-nft00_c)/time1i
+ print *,'UPDATING ',ij-1
+ write(iout,*) 'UPDATING ',ij-1
+ call flush(iout)
+ call refresh_bank(ij-1)
+c!bankt call refresh_bankt(ij-1)
+ goto 1002
+ endif
+c print *,'node ',ifrom,' finished ',ij,nft
+ write(iout,*) 'node ',ifrom,' finished ',ij,nft
+ call flush(iout)
+ nft=nft+ind(3)
+ movernx(ij)=iabs(ind(5))
+ call getx(ind,xout,eout,cout,rad,iw_pdb,ij)
+ if(vdisulf) then
+ nss_out(ij)=nss
+ do i=1,nss
+ iss_out(i,ij)=ihpb(i)
+ jss_out(i,ij)=jhpb(i)
+ enddo
+ endif
+ if(iw_pdb.gt.0)
+ & call write_csa_pdb(xout,eout,nft,ij,iw_pdb)
+ enddo
+ nstep=nstep+nodes-1
+crc print *,'---------bcast finished--------',finished
+ time1i=MPI_WTIME()-time_start_c
+ print *,'End of cycle, master time for ',iter,' iters ',
+ & time1i,'sec, Eval/s ',(nft-nft00_c)/time1i
+ write (iout,*) 'End of cycle, master time for ',iter,
+ & ' iters ',time1i,' sec'
+ write (iout,*) 'Total eval/s ',(nft-nft00_c)/time1i
+
+ctimeout call mpi_bcast(finished,1,mpi_logical,0,CG_COMM,ierr)
+ctimeout call mpi_bcast(sync_iter,1,mpi_logical,0,
+ctimeout & CG_COMM,ierr)
+ do ij=1,nodes-1
+ tstart=MPI_WTIME()
+ call mpi_issend(finished,1,mpi_logical,ij,idchar,
+ & CG_COMM,ireq,ierr)
+ call mpi_issend(sync_iter,1,mpi_logical,ij,idchar,
+ & CG_COMM,ireq2,ierr)
+ flag=.false.
+ timeout1=.false.
+ do while(.not. (flag .or. timeout1))
+ call MPI_TEST(ireq2,flag,muster,ierr)
+ tend1=MPI_WTIME()
+ if(tend1-tstart.gt.60) then
+ print *,'ERROR worker ',ij,' is not responding'
+ write(iout,*) 'ERROR worker ',ij,' is not responding'
+ timeout1=.true.
+ endif
+ enddo
+ if(timeout1) then
+ write(iout,*) 'worker ',ij,' NOT OK ',tend1-tstart
+ timeout=.true.
+ else
+ write(iout,*) 'worker ',ij,' OK ',tend1-tstart
+ endif
+ enddo
+ print *,'UPDATING ',nodes-1,ij
+ write(iout,*) 'UPDATING ',nodes-1
+ call refresh_bank(nodes-1)
+c!bankt call refresh_bankt(nodes-1)
+ 1002 continue
+ call write_bank(jlee,nft)
+c!bankt call write_bankt(jlee,nft)
+ call find_min
+
+ do i=0,mxmv
+ do j=1,3
+ nstatnx_tot(i,j)=nstatnx_tot(i,j)+nstatnx(i,j)
+ nstatnx(i,j)=0
+ enddo
+ enddo
+
+ write(iout,*)'### Total stats:'
+ do i=0,mxmv
+ if(nstatnx_tot(i,1).ne.0) then
+ if (i.le.9) then
+ write(iout,'(a5,i1,a7,i6,a7,i4,a5,i4,a5,f5.1)')
+ & '### N',i,' total=',nstatnx_tot(i,1),
+ & ' close=',nstatnx_tot(i,2),' far=',nstatnx_tot(i,3),'%acc',
+ & (nstatnx_tot(i,2)+nstatnx_tot(i,3))*100.0/nstatnx_tot(i,1)
+ else
+ write(iout,'(a4,i2,a7,i6,a7,i4,a5,i4,a5,f5.1)')
+ & '###N',i,' total=',nstatnx_tot(i,1),
+ & ' close=',nstatnx_tot(i,2),' far=',nstatnx_tot(i,3),'%acc',
+ & (nstatnx_tot(i,2)+nstatnx_tot(i,3))*100.0/nstatnx_tot(i,1)
+ endif
+ else
+ if (i.le.9) then
+ write(iout,'(a5,i1,a7,i6,a7,i4,a5,i4,a5,f5.1)')
+ & '### N',i,' total=',nstatnx_tot(i,1),
+ & ' close=',nstatnx_tot(i,2),' far=',nstatnx_tot(i,3),
+ & ' %acc',0.0
+ else
+ write(iout,'(a4,i2,a7,i6,a7,i4,a5,i4,a5,f5.1)')
+ & '###N',i,' total=',nstatnx_tot(i,1),
+ & ' close=',nstatnx_tot(i,2),' far=',nstatnx_tot(i,3),
+ & ' %acc',0.0
+ endif
+ endif
+ enddo
+
+ endif
+ if(sync_iter) goto 331
+
+ 39 format(2i3,i7,5(i4,f8.3,1x),19(/,13x,5(i4,f8.3,1x)))
+ 40 format(2i2,i8,f8.1,2i4,2(1pe14.5),i10,3i4)
+ 43 format(10i8)
+ 44 format('jlee =',i3,':',4f10.1,' E =',f15.5,i7,i10)
+
+ isent=0
+ irecv=0
+ endif
+ ELSE
+ if (tm_score) then
+ call get_diff_p
+ endif
+c soldier - perform energy minimization
+ call minim_jlee
+ print *,'End of minim, proc',me,'time ',MPI_WTIME()-time_start
+ write (iout,*) 'End of minim, proc',me,'time ',
+ & MPI_WTIME()-time_start
+ call flush(iout)
+ctimeout call mpi_bcast(finished,1,mpi_logical,0,CG_COMM,ierr)
+ctimeout call mpi_bcast(sync_iter,1,mpi_logical,0,CG_COMM,ierr)
+ call mpi_recv(finished,1,mpi_logical,0,idchar,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(sync_iter,1,mpi_logical,0,idchar,
+ * CG_COMM,muster,ierr)
+ if(sync_iter) goto 331
+ ENDIF
+
+ccccccccccccccccccccccccccccccccccccccc
+ enddo
+ccccccccccccccccccccccccccccccccccccccc
+
+ IF (ME.EQ.KING) THEN
+ call history_append
+ write(icsa_history,40) jlee,icycle,nstep,cutdif,ibmin,ibmax,
+ * ebmin,ebmax,nft,iuse,nbank,ntbank
+
+ write(icsa_history,44) jlee,0.0,0.0,0.0,
+ & 0.0,ebmin,nstep,nft
+ write(icsa_history,*)
+ close(icsa_history)
+
+ time1i=MPI_WTIME()-time_start
+ print *,'End of RUN, master time ',
+ & time1i,'sec, Eval/s ',(nft-nft00)/time1i
+ write (iout,*) 'End of RUN, master time ',
+ & time1i,' sec'
+ write (iout,*) 'Total eval/s ',(nft-nft00)/time1i
+
+ if(timeout) then
+ write(iout,*) '!!!! ERROR worker was not responding'
+ write(iout,*) '!!!! cannot finish work normally'
+ write(iout,*) 'Processor0 is calling MPI_ABORT'
+ print *,'!!!! ERROR worker was not responding'
+ print *,'!!!! cannot finish work normally'
+ print *,'Processor0 is calling MPI_ABORT'
+ call flush(iout)
+ call mpi_abort(mpi_comm_world, 111, ierr)
+ endif
+ ENDIF
+
+cccccccccccccccccccccccccccccc
+ 300 continue
+cccccccccccccccccccccccccccccc
+
+ return
+ end
+#else
+ Subroutine together
+c feeds tasks for parallel processing
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ write (iout,*) "Unsupported option for the serial version"
+ return
+ end
+#endif
+#ifdef MPI
+c-------------------------------------------------
+ subroutine feedin(nconf,nft)
+c sends out starting conformations and receives results of energy minimization
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'mpif.h'
+ dimension xin(maxvar),xout(maxvar),eout(mxch*(mxch+1)/2+1),
+ * cout(2),ind(9),info(12)
+ dimension muster(mpi_status_size)
+ include 'COMMON.SETUP'
+ parameter (rad=1.745329252d-2)
+
+ print *,'FEEDIN: NCONF=',nconf
+ mm=0
+cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+ if (nconf .lt. nodes-1) then
+ write (*,*) 'FATAL ERROR in FEEDIN, nconf < nodes -1',
+ & nconf,nodes-1
+ write (iout,*) 'FATAL ERROR in FEEDIN, nconf < nodes -1',
+ & nconf,nodes-1
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+ do n=1,nconf
+c pull out external and internal variables for next start
+ call putx(xin,n,rad)
+! write (iout,*) 'XIN from FEEDIN N=',n
+! write(iout,'(8f10.4)') (xin(j),j=1,nvar)
+ mm=mm+1
+ if (mm.lt.nodes) then
+c feed task to soldier
+! print *, ' sending input for start # ',n
+ info(1)=n
+ info(2)=-1
+ info(3)=0
+ info(4)=0
+ info(5)=0
+ info(6)=0
+ call mpi_send(info,12,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call mpi_send(xin,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ else
+c find an available soldier
+ call mpi_recv(ind,9,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+! print *, ' receiving output from start # ',ind(1)
+ man=muster(mpi_source)
+c receive final energies and variables
+ nft=nft+ind(3)
+ call mpi_recv(eout,1,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+! print *,eout
+#ifdef CO_BIAS
+ call mpi_recv(co,1,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ write (iout,'(a15,f3.2,$)') ' BIAS by contact order*100 ',co
+#endif
+ call mpi_recv(xout,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+! print *,nvar , ierr
+c feed next task to soldier
+! print *, ' sending input for start # ',n
+ info(1)=n
+ info(2)=-1
+ info(3)=0
+ info(4)=0
+ info(5)=0
+ info(6)=0
+ info(7)=0
+ info(8)=0
+ info(9)=0
+ call mpi_send(info,12,mpi_integer,man,idint,CG_COMM,
+ * ierr)
+ call mpi_send(xin,nvar,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+c retrieve latest results
+ call getx(ind,xout,eout,cout,rad,iw_pdb,ind(1))
+ if(iw_pdb.gt.0)
+ & call write_csa_pdb(xout,eout,nft,ind(1),iw_pdb)
+ endif
+ enddo
+cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+c no more input
+cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+ do j=1,nodes-1
+c wait for a soldier
+ call mpi_recv(ind,9,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+crc if (ierr.ne.0) go to 30
+! print *, ' receiving output from start # ',ind(1)
+ man=muster(mpi_source)
+c receive final energies and variables
+ nft=nft+ind(3)
+ call mpi_recv(eout,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+! print *,eout
+#ifdef CO_BIAS
+ call mpi_recv(co,1,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ write (iout,'(a15,f3.2,$)') ' BIAS by contact order*100 ',co
+#endif
+crc if (ierr.ne.0) go to 30
+ call mpi_recv(xout,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+! print *,nvar , ierr
+crc if (ierr.ne.0) go to 30
+c halt soldier
+ info(1)=0
+ info(2)=-1
+ info(3)=0
+ info(4)=0
+ info(5)=0
+ info(6)=0
+ call mpi_send(info,12,mpi_integer,man,idint,CG_COMM,
+ * ierr)
+c retrieve results
+ call getx(ind,xout,eout,cout,rad,iw_pdb,ind(1))
+ if(iw_pdb.gt.0)
+ & call write_csa_pdb(xout,eout,nft,ind(1),iw_pdb)
+ enddo
+cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
+ return
+ 10 print *, ' dispatching error'
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ 20 print *, ' communication error'
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ 30 print *, ' receiving error'
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ return
+ end
+cccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine getx(ind,xout,eout,cout,rad,iw_pdb,k)
+c receives and stores data from soldiers
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.CONTACTS'
+ dimension ind(9),xout(maxvar),eout(mxch*(mxch+1)/2+1)
+cjlee
+ double precision przes(3),obr(3,3)
+ logical non_conv
+cjlee
+ iw_pdb=2
+ if (k.gt.mxio .or. k.lt.1) then
+ write (iout,*)
+ & 'ERROR - dimensions of ANGMIN have been exceeded K=',k
+ call mpi_abort(mpi_comm_world,ierror,ierrcode)
+ endif
+c store ind()
+ do j=1,9
+ indb(k,j)=ind(j)
+ enddo
+c store energies
+ etot(k)=eout(1)
+c retrieve dihedral angles etc
+ call var_to_geom(nvar,xout)
+ do j=2,nres-1
+ dihang(1,j,1,k)=theta(j+1)
+ dihang(2,j,1,k)=phi(j+2)
+ dihang(3,j,1,k)=alph(j)
+ dihang(4,j,1,k)=omeg(j)
+ enddo
+ dihang(2,nres-1,1,k)=0.0d0
+cjlee
+ if(iref.eq.0) then
+ iw_pdb=1
+cd write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4)')
+cd & ind(2),' e ',ind(3),ind(1),' etot ',etot(k),' mv ',
+cd & ind(5),ind(4)
+ return
+ endif
+ call chainbuild
+c call dihang_to_c(dihang(1,1,1,k))
+c call fitsq(rms,c(1,1),crefjlee(1,1),nres,przes,obr,non_conv)
+c call fitsq(rms,c(1,2),crefjlee(1,2),nres-1,przes,obr,non_conv)
+c call fitsq(rms,c(1,nstart_seq),crefjlee(1,nstart_sup),
+c & nsup,przes,obr,non_conv)
+c rmsn(k)=dsqrt(rms)
+
+ call rmsd_csa(rmsn(k))
+ call contact(.false.,ncont,icont,co)
+ pncn(k)=contact_fract(ncont,ncont_ref,icont,icont_ref)
+
+cd write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a5
+cd & ,0pf5.2,a5,f5.1,a,f6.3,a4,i3,i4)')
+cd & ind(2),' e ',ind(3),ind(1),' etot ',etot(k),' rms ',
+cd & rmsn(k),' %NC ',pncn(k)*100,' cont.order',co,' mv ',
+cd & ind(5),ind(4)
+
+
+ if (rmsn(k).gt.rmscut.or.pncn(k).lt.pnccut) iw_pdb=0
+ return
+ end
+cccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine putx(xin,n,rad)
+c gets starting variables
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ dimension xin(maxvar)
+
+c pull out starting values for variables
+! write (iout,*)'PUTX: N=',n
+ do m=1,numch
+! write (iout,'(8f10.4)') (dihang_in(1,j,m,n),j=2,nres-1)
+! write (iout,'(8f10.4)') (dihang_in(2,j,m,n),j=2,nres-1)
+! write (iout,'(8f10.4)') (dihang_in(3,j,m,n),j=2,nres-1)
+! write (iout,'(8f10.4)') (dihang_in(4,j,m,n),j=2,nres-1)
+ do j=2,nres-1
+ theta(j+1)=dihang_in(1,j,m,n)
+ phi(j+2)=dihang_in(2,j,m,n)
+ alph(j)=dihang_in(3,j,m,n)
+ omeg(j)=dihang_in(4,j,m,n)
+ enddo
+ enddo
+c set up array of variables
+ call geom_to_var(nvar,xin)
+! write (iout,*) 'xin in PUTX N=',n
+! call intout
+! write (iout,'(8f10.4)') (xin(i),i=1,nvar)
+ return
+ end
+c--------------------------------------------------------
+ subroutine putx2(xin,iff,n)
+c gets starting variables
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ dimension xin(maxvar),iff(maxres)
+
+c pull out starting values for variables
+ do m=1,numch
+ do j=2,nres-1
+ theta(j+1)=dihang_in2(1,j,m,n)
+ phi(j+2)=dihang_in2(2,j,m,n)
+ alph(j)=dihang_in2(3,j,m,n)
+ omeg(j)=dihang_in2(4,j,m,n)
+ enddo
+ enddo
+c set up array of variables
+ call geom_to_var(nvar,xin)
+
+ do i=1,nres
+ iff(i)=iff_in(i,n)
+ enddo
+ return
+ end
+
+c-------------------------------------------------------
+ subroutine prune_bank(p_cut)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+c---------------------------
+c This subroutine prunes bank conformations using p_cut
+c---------------------------
+
+ nprune=0
+ nprune=nprune+1
+ m=1
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang(i,j,k,nprune)=bvar(i,j,k,m)
+ enddo
+ enddo
+ enddo
+ bene(nprune)=bene(m)
+ brmsn(nprune)=brmsn(m)
+ bpncn(nprune)=bpncn(m)
+
+ do m=2,nbank
+ ddmin=9.d190
+ do ip=1,nprune
+ call get_diff12(dihang(1,1,1,ip),bvar(1,1,1,m),diff)
+ if(diff.lt.p_cut) goto 100
+ if(diff.lt.ddmin) ddmin=diff
+ enddo
+ nprune=nprune+1
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang(i,j,k,nprune)=bvar(i,j,k,m)
+ enddo
+ enddo
+ enddo
+ bene(nprune)=bene(m)
+ brmsn(nprune)=brmsn(m)
+ bpncn(nprune)=bpncn(m)
+ 100 continue
+ write (iout,*) 'Pruning :',m,nprune,p_cut,ddmin
+ enddo
+ nbank=nprune
+ print *, 'Pruning :',m,nprune,p_cut
+ call write_bank(0,0)
+
+ return
+ end
+c-------------------------------------------------------
+
+ subroutine reminimize(jlee)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.TIME1'
+ include 'COMMON.SETUP'
+c---------------------------
+c This subroutine re-minimizes bank conformations:
+c---------------------------
+
+ ntry=nbank
+
+ call find_max
+ call find_min
+
+ if (me.eq.king) then
+ open(icsa_history,file=csa_history,status="old")
+ write(icsa_history,*) "Re-minimization",nodes,"nodes"
+ write(icsa_history,851) (bene(i),i=1,nbank)
+ write(icsa_history,40) jlee,icycle,nstep,cutdif,ibmin,ibmax,
+ * ebmin,ebmax,nft,iuse,nbank,ntbank
+ close(icsa_history)
+ do index=1,ntry
+ do k=1,numch
+ do j=2,nres-1
+ do i=1,4
+ dihang_in(i,j,k,index)=bvar(i,j,k,index)
+ enddo
+ enddo
+ enddo
+ enddo
+ nft=0
+ call feedin(ntry,nft)
+ else
+ call minim_jlee
+ endif
+
+ call find_max
+ call find_min
+
+ if (me.eq.king) then
+ do i=1,ntry
+ call replace_bvar(i,i)
+ enddo
+ open(icsa_history,file=csa_history,status="old")
+ write(icsa_history,40) jlee,icycle,nstep,cutdif,ibmin,ibmax,
+ * ebmin,ebmax,nft,iuse,nbank,ntbank
+ write(icsa_history,851) (bene(i),i=1,nbank)
+ close(icsa_history)
+ call write_bank_reminimized(jlee,nft)
+ endif
+
+ 40 format(2i2,i8,f8.1,2i4,2(1pe14.5),i10,3i4)
+ 851 format(5e15.6)
+ 850 format(5e15.10)
+c 850 format(10f8.3)
+
+ return
+ end
+c-------------------------------------------------------
+ subroutine send(n,mm,it)
+c sends out starting conformation for minimization
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'mpif.h'
+ dimension xin(maxvar),xout(maxvar),eout(mxch*(mxch+1)/2+1),
+ * cout(2),ind(8),xin2(maxvar),iff(maxres),info(12)
+ dimension muster(mpi_status_size)
+ include 'COMMON.SETUP'
+ parameter (rad=1.745329252d-2)
+
+ if (isend2(n).eq.0) then
+c pull out external and internal variables for next start
+ call putx(xin,n,rad)
+ info(1)=n
+ info(2)=it
+ info(3)=movenx(n)
+ info(4)=nss_in(n)
+ info(5)=parent(1,n)
+ info(6)=parent(2,n)
+
+ if (movenx(n).eq.14.or.movenx(n).eq.17) then
+ info(7)=idata(1,n)
+ info(8)=idata(2,n)
+ else if (movenx(n).eq.16) then
+ info(7)=idata(1,n)
+ info(8)=idata(2,n)
+ info(10)=idata(3,n)
+ info(11)=idata(4,n)
+ info(12)=idata(5,n)
+ else
+ info(7)=0
+ info(8)=0
+ info(10)=0
+ info(11)=0
+ info(12)=0
+ endif
+
+ if (movenx(n).eq.15) then
+ info(9)=parent(3,n)
+ else
+ info(9)=0
+ endif
+ call mpi_send(info,12,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call mpi_send(xin,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ else
+c distfit & minimization for n7 move
+ info(1)=-n
+ info(2)=it
+ info(3)=movenx(n)
+ info(4)=nss_in(n)
+ info(5)=parent(1,n)
+ info(6)=parent(2,n)
+ info(7)=0
+ info(8)=0
+ info(9)=0
+ call mpi_send(info,12,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call putx2(xin,iff,isend2(n))
+ call mpi_send(xin,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(iff,nres,mpi_integer,mm,
+ * idint,CG_COMM,ierr)
+ call putx(xin2,n,rad)
+ call mpi_send(xin2,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ endif
+ if (vdisulf.and.nss_in(n).ne.0) then
+ call mpi_send(iss_in(1,n),nss_in(n),mpi_integer,mm,
+ * idint,CG_COMM,ierr)
+ call mpi_send(jss_in(1,n),nss_in(n),mpi_integer,mm,
+ * idint,CG_COMM,ierr)
+ endif
+ return
+ end
+c-------------------------------------------------
+
+ subroutine recv(ihalt,man,xout,eout,ind,tout)
+c receives results of energy minimization
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'mpif.h'
+ dimension xin(maxvar),xout(maxvar),eout(mxch*(mxch+1)/2+1),
+ * cout(2),ind(9),info(12)
+ dimension muster(mpi_status_size)
+ include 'COMMON.SETUP'
+ logical tout,flag
+ double precision twait,tstart,tend1
+ parameter(twait=600.0d0)
+
+c find an available soldier
+ tout=.false.
+ flag=.false.
+ tstart=MPI_WTIME()
+ do while(.not. (flag .or. tout))
+ call MPI_IPROBE(mpi_any_source,idint,CG_COMM,flag,
+ * muster,ierr)
+ tend1=MPI_WTIME()
+ if(tend1-tstart.gt.twait .and. ihalt.eq.1) tout=.true.
+c_error if(tend1-tstart.gt.twait) tout=.true.
+ enddo
+ if (tout) then
+ write(iout,*) 'ERROR = timeout for recv ',tend1-tstart
+ call flush(iout)
+ return
+ endif
+ man=muster(mpi_source)
+
+ctimeout call mpi_recv(ind,9,mpi_integer,mpi_any_source,idint,
+ctimeout * CG_COMM,muster,ierr)
+! print *, ' receiving output from start # ',ind(1)
+ct print *,'receiving ',MPI_WTIME()
+ctimeout man=muster(mpi_source)
+ call mpi_recv(ind,9,mpi_integer,man,idint,
+ * CG_COMM,muster,ierr)
+ctimeout
+c receive final energies and variables
+ call mpi_recv(eout,1,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+! print *,eout
+#ifdef CO_BIAS
+ call mpi_recv(co,1,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ write (iout,'(a15,f3.2,$)') ' BIAS by contact order*100 ',co
+#endif
+ call mpi_recv(xout,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+! print *,nvar , ierr
+ if(vdisulf) nss=ind(6)
+ if(vdisulf.and.nss.ne.0) then
+ call mpi_recv(ihpb,nss,mpi_integer,
+ * man,idint,CG_COMM,muster,ierr)
+ call mpi_recv(jhpb,nss,mpi_integer,
+ * man,idint,CG_COMM,muster,ierr)
+ endif
+c halt soldier
+ if(ihalt.eq.1) then
+c print *,'sending halt to ',man
+ write(iout,*) 'sending halt to ',man
+ info(1)=0
+ info(2)=0
+ call mpi_send(info,12,mpi_integer,man,idint,CG_COMM,ierr)
+ endif
+ return
+ end
+
+c----------------------------------------------------------
+ subroutine history_append
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+
+#if defined(AIX) || defined(PGI)
+ open(icsa_history,file=csa_history,position="append")
+#else
+ open(icsa_history,file=csa_history,access="append")
+#endif
+ return
+ end
+#endif
--- /dev/null
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C U N R E S C
+C C
+C Program to carry out conformational search of proteins in an united-residue C
+C approximation. C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+
+
+#ifdef MPI
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+#endif
+ include 'COMMON.TIME1'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+c include 'COMMON.REMD'
+c include 'COMMON.MD'
+ include 'COMMON.SBRIDGE'
+ double precision hrtime,mintime,sectime
+ character*64 text_mode_calc(-2:14) /'test',
+ & 'SC rotamer distribution',
+ & 'Energy evaluation or minimization',
+ & 'Regularization of PDB structure',
+ & 'Threading of a sequence on PDB structures',
+ & 'Monte Carlo (with minimization) ',
+ & 'Energy minimization of multiple conformations',
+ & 'Checking energy gradient',
+ & 'Entropic sampling Monte Carlo (with minimization)',
+ & 'Energy map',
+ & 'CSA calculations',
+ & 'Not used 9',
+ & 'Not used 10',
+ & 'Soft regularization of PDB structure',
+ & 'Mesoscopic molecular dynamics (MD) ',
+ & 'Not used 13',
+ & 'Replica exchange molecular dynamics (REMD)'/
+ external ilen
+
+c call memmon_print_usage()
+
+ call init_task
+ if (me.eq.king)
+ & write(iout,*)'### LAST MODIFIED 11/03/09 1:19PM by czarek'
+ if (me.eq.king) call cinfo
+C Read force field parameters and job setup data
+ call readrtns
+ call flush(iout)
+C
+ if (me.eq.king .or. .not. out1file) then
+ write (iout,'(2a/)')
+ & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
+ & ' calculation.'
+ if (minim) write (iout,'(a)')
+ & 'Conformations will be energy-minimized.'
+ write (iout,'(80(1h*)/)')
+ endif
+ call flush(iout)
+C
+c if (modecalc.eq.-2) then
+c call test
+c stop
+c else if (modecalc.eq.-1) then
+c write(iout,*) "call check_sc_map next"
+c call check_bond
+c stop
+c endif
+#ifdef MPI
+ if (fg_rank.gt.0) then
+C Fine-grain slaves just do energy and gradient components.
+ call ergastulum ! slave workhouse in Latin
+ else
+#endif
+ if (modecalc.eq.0) then
+ call exec_eeval_or_minim
+c else if (modecalc.eq.1) then
+c call exec_regularize
+c else if (modecalc.eq.2) then
+c call exec_thread
+c else if (modecalc.eq.3 .or. modecalc .eq.6) then
+c call exec_MC
+ else if (modecalc.eq.4) then
+ call exec_mult_eeval_or_minim
+ else if (modecalc.eq.5) then
+ call exec_checkgrad
+c else if (ModeCalc.eq.7) then
+c call exec_map
+ else if (ModeCalc.eq.8) then
+ call exec_CSA
+c else if (modecalc.eq.11) then
+c call exec_softreg
+c else if (modecalc.eq.12) then
+c call exec_MD
+c else if (modecalc.eq.14) then
+c call exec_MREMD
+ else
+ write (iout,'(a)') 'This calculation type is not supported',
+ & ModeCalc
+ endif
+#ifdef MPI
+ endif
+C Finish task.
+ if (fg_rank.eq.0) call finish_task
+c call memmon_print_usage()
+#ifdef TIMING
+ call print_detailed_timing
+#endif
+ call MPI_Finalize(ierr)
+ stop 'Bye Bye...'
+#else
+ call dajczas(tcpu(),hrtime,mintime,sectime)
+ stop '********** Program terminated normally.'
+#endif
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_eeval_or_minim
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+c include 'COMMON.REMD'
+c include 'COMMON.MD'
+ include 'COMMON.SBRIDGE'
+ common /srutu/ icall
+ double precision energy(0:n_ene)
+ double precision energy_long(0:n_ene),energy_short(0:n_ene)
+ double precision varia(maxvar)
+ if (indpdb.eq.0) call chainbuild
+c time00=MPI_Wtime()
+ call chainbuild_cart
+c if (split_ene) then
+c print *,"Processor",myrank," after chainbuild"
+c icall=1
+c call etotal_long(energy_long(0))
+c write (iout,*) "Printing long range energy"
+c call enerprint(energy_long(0))
+c call etotal_short(energy_short(0))
+c write (iout,*) "Printing short range energy"
+c call enerprint(energy_short(0))
+c do i=0,n_ene
+c energy(i)=energy_long(i)+energy_short(i)
+c write (iout,*) i,energy_long(i),energy_short(i),energy(i)
+c enddo
+c write (iout,*) "Printing long+short range energy"
+c call enerprint(energy(0))
+c endif
+ call etotal(energy(0))
+c time_ene=MPI_Wtime()-time00
+ write (iout,*) "Time for energy evaluation",time_ene
+ print *,"after etotal"
+ etota = energy(0)
+ etot =etota
+ call enerprint(energy(0))
+c call hairpin(.true.,nharp,iharp)
+c call secondary2(.true.)
+ if (minim) then
+
+ if (dccart) then
+ print *, 'Calling MINIM_DC'
+c time1=MPI_WTIME()
+ call minim_dc(etot,iretcode,nfun)
+ else
+ if (indpdb.ne.0) then
+ call bond_regular
+ call chainbuild
+ endif
+ call geom_to_var(nvar,varia)
+ print *,'Calling MINIMIZE.'
+c time1=MPI_WTIME()
+ call minimize(etot,varia,iretcode,nfun)
+ endif
+ print *,'SUMSL return code is',iretcode,' eval ',nfun
+c evals=nfun/(MPI_WTIME()-time1)
+ print *,'# eval/s',evals
+ print *,'refstr=',refstr
+c call hairpin(.true.,nharp,iharp)
+c call secondary2(.true.)
+ call etotal(energy(0))
+ etot = energy(0)
+ call enerprint(energy(0))
+
+ call intout
+ call briefout(0,etot)
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ write (iout,'(a,i3)') 'SUMSL return code:',iretcode
+ write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
+ write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
+ else
+ print *,'refstr=',refstr
+ if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call briefout(0,etot)
+ endif
+ if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outmol2) call mol2out(etot,titel(:32))
+ return
+ end
+
+ subroutine exec_checkgrad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+c include 'COMMON.REMD'
+ include 'COMMON.MD_'
+ include 'COMMON.SBRIDGE'
+ common /srutu/ icall
+ double precision energy(0:max_ene)
+c do i=2,nres
+c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
+c if (itype(i).ne.10)
+c & vbld(i+nres)=vbld(i+nres)+ran_number(-0.001d0,0.001d0)
+c enddo
+ if (indpdb.eq.0) call chainbuild
+c do i=0,nres
+c do j=1,3
+c dc(j,i)=dc(j,i)+ran_number(-0.2d0,0.2d0)
+c enddo
+c enddo
+c do i=1,nres-1
+c if (itype(i).ne.10) then
+c do j=1,3
+c dc(j,i+nres)=dc(j,i+nres)+ran_number(-0.2d0,0.2d0)
+c enddo
+c endif
+c enddo
+c do j=1,3
+c dc(j,0)=ran_number(-0.2d0,0.2d0)
+c enddo
+ usampl=.true.
+ totT=1.d0
+ eq_time=0.0d0
+c call read_fragments
+c read(inp,*) t_bath
+c call rescale_weights(t_bath)
+ call chainbuild_cart
+ call cartprint
+ call intout
+ icall=1
+ call etotal(energy(0))
+ etot = energy(0)
+ call enerprint(energy(0))
+ write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
+ print *,'icheckgrad=',icheckgrad
+ goto (10,20,30) icheckgrad
+ 10 call check_ecartint
+ return
+ 20 call check_cartgrad
+ return
+ 30 call check_eint
+ return
+ end
+c---------------------------------------------------------------------------
+ subroutine exec_CSA
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+C Conformational Space Annealling programmed by Jooyoung Lee.
+C This method works only with parallel machines!
+#ifdef MPI
+ call together
+#else
+ write (iout,*) "CSA works on parallel machines only"
+#endif
+ return
+ end
+c---------------------------------------------------------------------------
+#ifdef MPI
+ subroutine exec_mult_eeval_or_minim
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'mpif.h'
+ integer muster(mpi_status_size)
+ include 'COMMON.SETUP'
+ include 'COMMON.TIME1'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.GEO'
+ include 'COMMON.HEADER'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ double precision varia(maxvar)
+ integer ind(6)
+ double precision energy(0:n_ene)
+ logical eof
+ eof=.false.
+
+ if(me.ne.king) then
+ call minim_mcmf
+ return
+ endif
+
+ close (intin)
+ open(intin,file=intinname,status='old')
+ write (istat,'(a5,100a12)')"# ",
+ & (wname(print_order(i)),i=1,nprint_ene)
+ if (refstr) then
+ write (istat,'(a5,100a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),
+ & "ETOT total","RMSD","nat.contact","nnt.contact",
+ & "cont.order","TMscore"
+ else
+ write (istat,'(a5,100a12)')"# ",
+ & (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
+ endif
+
+ if (.not.minim) then
+ do while (.not. eof)
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=1100,err=1100) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ write (iout,'(a,i7)') 'Conformation #',iconf
+ call etotal(energy(0))
+ call briefout(iconf,energy(0))
+ call enerprint(energy(0))
+ etot=energy(0)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ enddo
+1100 continue
+ goto 1101
+ endif
+
+ mm=0
+ imm=0
+ nft=0
+ ene0=0.0d0
+ n=0
+ iconf=0
+ do while (.not. eof)
+ mm=mm+1
+ if (mm.lt.nodes) then
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=11,err=11) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ ene0=0.0d0
+ call mpi_send(ind,6,mpi_integer,mm,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,mm,
+ * idreal,CG_COMM,ierr)
+c print *,'task ',n,' sent to worker ',mm,nvar
+ else
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+c print *,'receiving result from worker ',man,' (',iii1,iii,')'
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+c print *,'result received from worker ',man,' sending now'
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(iconf,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+
+ imm=imm-1
+ if (read_cart) then
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
+ call read_x(intin,*11)
+c Broadcast the order to compute internal coordinates to the slaves.
+ if (nfgtasks.gt.1)
+ & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call int_from_cart1(.false.)
+ else
+ read (intin,'(i5)',end=11,err=11) iconf
+ call read_angles(intin,*11)
+ call geom_to_var(nvar,varia)
+ call chainbuild
+ endif
+ n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
+ imm=imm+1
+ ind(1)=1
+ ind(2)=n
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,man,idint,CG_COMM,
+ * ierr)
+ call mpi_send(varia,nvar,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ call mpi_send(ene0,1,mpi_double_precision,man,
+ * idreal,CG_COMM,ierr)
+ nf_mcmf=nf_mcmf+ind(4)
+ nmin=nmin+1
+ endif
+ enddo
+11 continue
+ do j=1,imm
+ call mpi_recv(ind,6,mpi_integer,mpi_any_source,idint,
+ * CG_COMM,muster,ierr)
+ man=muster(mpi_source)
+ call mpi_recv(varia,nvar,mpi_double_precision,
+ * man,idreal,CG_COMM,muster,ierr)
+ call mpi_recv(ene,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+ call mpi_recv(ene0,1,
+ * mpi_double_precision,man,idreal,
+ * CG_COMM,muster,ierr)
+
+ call var_to_geom(nvar,varia)
+ call chainbuild
+ call etotal(energy(0))
+ iconf=ind(2)
+ write (iout,*)
+ write (iout,*)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
+
+ etot=energy(0)
+ call enerprint(energy(0))
+ call briefout(iconf,etot)
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+ call calc_tmscore(tm,.true.)
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot,
+ & rms,frac,frac_nn,co,tm
+ else
+ write (istat,'(i5,100(f12.3))') iconf,
+ & (energy(print_order(i)),i=1,nprint_ene),etot
+ endif
+ nmin=nmin+1
+ enddo
+1101 continue
+ do i=1, nodes-1
+ ind(1)=0
+ ind(2)=0
+ ind(3)=0
+ ind(4)=0
+ ind(5)=0
+ ind(6)=0
+ call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
+ * ierr)
+ enddo
+ return
+ end
+#else
+ subroutine exec_mult_eeval_or_minim
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ write (iout,*) "Unsupported option in serial version"
+ return
+ end
+#endif
+c---------------------------------------------------------------------------
+
projects / unres.git / commitdiff