+++ /dev/null
-#
-# CMake project file for UNRES CSA DiL version
-#
-
-enable_language (Fortran)
-
-#================================
-# Set source file lists
-#================================
-set(UNRES_CSA_DiL_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
- refsys.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_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
-
-set(UNRES_CSA_DiL_PP_SRC
- bank.F
- cartder.F
- chainbuild.F
- checkder_p.F
- csa.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 "-std=legacy -cpp -c -I. ")
- set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
- set(FFLAGS2 "-std=legacy -cpp -c -I. ")
- set(FFLAGS3 "-std=legacy -cpp -c -I. " )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
-# Add MPI compiler flags
-if(UNRES_WITH_MPI)
- set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
- set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
- set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
- set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
-endif(UNRES_WITH_MPI)
-
-set_property(SOURCE ${UNRES_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-
-#=========================================
-# Settings for CSA force fields
-#=========================================
-
-if(UNRES_CSA_FF STREQUAL "CASP3" )
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "BETA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "CASP5")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "3P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-elseif(UNRES_CSA_FF STREQUAL "4P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-endif(UNRES_CSA_FF STREQUAL "CASP3")
-
-#=========================================
-# System specific flags
-#=========================================
-if(${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")
-
-#=========================================
-# add 64-bit specific preprocessor flags
-#=========================================
-if (architektura STREQUAL "64")
- set(CPPFLAGS "${CPPFLAGS} -DAMD64")
-endif (architektura STREQUAL "64")
-
-
-#=========================================
-# Apply preprocesor flags to *.F files
-#=========================================
-set_property(SOURCE ${UNRES_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
-
-
-#========================================
-# Setting binary name
-#========================================
-set(UNRES_BIN "unresCSA_DiL_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
-
-#=========================================
-# cinfo.f workaround for CMake
-#=========================================
-# get the current date
-TODAY(DATE)
-# generate cinfo.f
-
-set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
-FILE(WRITE ${CINFO}
-"C CMake generated file
- subroutine cinfo
- include 'COMMON.IOUNITS'
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-")
-
-CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
-CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
-CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
-CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
-CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
-CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
-CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
-
-FILE(APPEND ${CINFO}
-" 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_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
-
-#=========================================
-# Build the binary
-#=========================================
-add_executable(UNRES_BIN-CSA-DIL ${UNRES_CSA_DiL_SRCS} )
-set_target_properties(UNRES_BIN-CSA-DIL PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-set_property(TARGET UNRES_BIN-CSA-DIL PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
-
-#=========================================
-# Link libraries
-#=========================================
-# link MPI libraries
-target_link_libraries( UNRES_BIN-CSA-DIL ${MPI_Fortran_LIBRARIES} )
-
-#=========================================
-# Install Path
-#=========================================
-install(TARGETS UNRES_BIN-CSA-DIL DESTINATION ${CMAKE_INSTALL_PREFIX})
-
-
-#=========================================
-# 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,DFACMD, DFANUM,
- & 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, S1, S2
-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:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
- & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
- & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
- & sigc0(-ntyp:ntyp)
-C Parameters of the side-chain probability distribution
- common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp: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(-ntyp1:ntyp1),
- & onelet(-ntyp1:ntyp1)
- 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/torsionsc/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,-maxtor:maxtor,2),
- & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
- & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
- & vlor1(maxlor,maxtor,maxtor),
- & vlor2(maxlor,maxtor,maxtor),
- & vlor3(maxlor,maxtor,maxtor),
- & nterm(-maxtor:maxtor,-maxtor:maxtor,2),
- & nlor(-maxtor:maxtor,-maxtor:maxtor,2),
- & itortyp(-ntyp:ntyp),
- & ntortyp,
- & 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:maxtor,-maxtor:maxtor,2),
- &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
- &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
- & -maxtor:maxtor,2),
- &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
- & -maxtor:maxtor,2),
- & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
- & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
-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:maxtor),b2(2,-maxtor:maxtor)
- & ,cc(2,2,-maxtor:maxtor),
- & dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
- & ctilde(2,2,-maxtor:maxtor),
- & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor: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_MPICH_ifort
\ No newline at end of file
+++ /dev/null
-#################################################################################
-FC = mpixlf77
-OPT = -O4 -qarch=qp -qtune=qp -qnocr
-#OPT = -O3 -qarch=qp -qtune=qp -qdebug=function_trace
-#OPT = -O -qarch=qp -qtune=qp
-#OPT = -O0 -C -g -qarch=qp -qtune=qp #-qdebug=function_trace
-#-Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 \
-#-Mprefetch=distance:8,nta
-
-#OPT1 = -O -g -qarch=qp -qtune=qp
-#OPT1 = -O -g -qarch=qp -qtune=qp -qdebug=function_trace
-OPT1 = ${OPT}
-#OPT2 = -O2 -qarch=qp -qtune=qp
-#OPT2 = -O2 -qarch=qp -qtune=qp -qdebug=function_trace
-OPT2 = ${OPT}
-#OPTE = -O4 -qarch=qp -qtune=qp
-#OPTE = -O4 -qarch=qp -qtune=qp
-OPTE=${OPT}
-
-CFLAGS = -c
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
-FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include
-FFLAGS2 = -c ${OPT2} -I$(INSTALL_DIR)/include
-FFLAGSE = -c ${OPTE} -I$(INSTALL_DIR)/include
-
-LIBS = xdrf/libxdrf.a
-
-ARCH = LINUX
-PP = /lib/cpp -P
-
-all: no_option
- @echo "Specify force field: GAB, E0LL2Y, 4P or CASP3"
-
-.SUFFIXES: .F
-.F.o:
- ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
-
-object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
- matmult.o readrtns_csa.o parmread.o \
- pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
- cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
- gradient_p.o minimize_p.o sumsld.o \
- cored.o rmdd.o geomout_min.o readpdb.o \
- intcartderiv.o \
- MP.o printmat.o convert.o int_to_cart.o \
- dfa.o \
- together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
- indexx.o prng_32.o contact.o gen_rand_conf.o \
- sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
- distfit.o banach.o TMscore_subroutine.o minim_mult.o refsys.o
-
-no_option:
-
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/CSA/unres_csa-DL_xlf77_MPICH_GAB.exe
-LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
-GAB: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa-DL_xlf77_MPICH_E0LL2Y.exe
-E0LL2Y: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-4P: CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
- -DSPLITELE -DAMD64 -DLANG0 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/CSA/unres_csa-DL_xlf77_MPICH_4P.exe
-4P: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-clean:
- /bin/rm -f *.o && /bin/rm -f compinfo
-
-test.o: test.F
- ${FC} ${FFLAGS} ${CPPFLAGS} test.F
-
-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
-
-energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
-
-lagrangian_lesyng.o : lagrangian_lesyng.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
-
-MD_A-MTS.o : MD_A-MTS.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
-
-blas.o : blas.f
- ${FC} ${FFLAGS1} blas.f
-
-add.o : add.f
- ${FC} ${FFLAGS1} add.f
-
-eigen.o : eigen.f
- ${FC} ${FFLAGS2} eigen.f
-
-proc_proc.o: proc_proc.c
- ${CC} ${CFLAGS} proc_proc.c
+++ /dev/null
-###################################################################
-INSTALL_DIR = /users/software/mpich2-1.0.7
-
-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
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread
-
-ARCH = LINUX
-PP = /lib/cpp -P
-
-
-all: no_option
- @echo "Specify force field: GAB, E0LL2Y, 4P or CASP3"
-
-.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 refsys.o
-
-no_option:
-
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/CSA/unres_csa-DL_gfort_MPICH_GAB.exe
-GAB: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa-DL_gfort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI -DUNRES \
- -DSPLITELE -DAMD64 -DLANG0 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/CSA/unres_csa-DL_gfort_MPICH_4P.exe
-4P: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-clean:
- /bin/rm -f *.o && /bin/rm -f compinfo
-
-test.o: test.F
- ${FC} ${FFLAGS} ${CPPFLAGS} test.F
-
-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
-
-energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
-
-lagrangian_lesyng.o : lagrangian_lesyng.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
-
-MD_A-MTS.o : MD_A-MTS.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
-
-blas.o : blas.f
- ${FC} ${FFLAGS1} blas.f
-
-add.o : add.f
- ${FC} ${FFLAGS1} add.f
-
-eigen.o : eigen.f
- ${FC} ${FFLAGS2} eigen.f
-
-proc_proc.o: proc_proc.c
- ${CC} ${CFLAGS} proc_proc.c
+++ /dev/null
-###################################################################
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-
-
-FC= ifort
-
-OPT = -O3 -ip
-
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
-FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include
-FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include
-
-
-LIBS = -L$(INSTALL_DIR)/lib -lmpich
-
-ARCH = LINUX
-PP = /lib/cpp -P
-
-
-all: no_option
- @echo "Specify force field: GAB, E0LL2Y, 4P or CASP3"
-
-.SUFFIXES: .F
-.F.o:
- ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
-
-
-object = unres_csa.o arcos.o cartprint.o chainbuild.o initialize_p.o \
- matmult.o readrtns_csa.o parmread.o \
- pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
- cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
- gradient_p.o minimize_p.o sumsld.o \
- cored.o rmdd.o geomout_min.o readpdb.o \
- intcartderiv.o \
- MP.o printmat.o convert.o int_to_cart.o \
- dfa.o \
- together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
- indexx.o prng_32.o contact.o gen_rand_conf.o \
- sc_move.o test.o local_move.o rmsd.o fitsq.o elecont.o djacob.o \
- distfit.o banach.o TMscore_subroutine.o minim_mult.o refsys.o
-
-no_option:
-
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../bin/unres/CSA/unres_csa-DL_ifort_MPICH_GAB.exe
-LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich
-GAB: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
- -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa-DL_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-4P: CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI -DUNRES \
- -DSPLITELE -DAMD64 -DLANG0 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/CSA/unres_csa-DL_ifort_MPICH_4P.exe
-4P: ${object}
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-clean:
- /bin/rm -f *.o && /bin/rm -f compinfo
-
-test.o: test.F
- ${FC} ${FFLAGS} ${CPPFLAGS} test.F
-
-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
-
-energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
-
-lagrangian_lesyng.o : lagrangian_lesyng.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
-
-MD_A-MTS.o : MD_A-MTS.F
- ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
-
-blas.o : blas.f
- ${FC} ${FFLAGS1} blas.f
-
-add.o : add.f
- ${FC} ${FFLAGS1} add.f
-
-eigen.o : eigen.f
- ${FC} ${FFLAGS2} eigen.f
-
-proc_proc.o: proc_proc.c
- ${CC} ${CFLAGS} proc_proc.c
+++ /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=PIPOL*(1.0d0-DSIGN(1.0D0,X))
- 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 3233
- subroutine cinfo
- include 'COMMON.IOUNITS'
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.4 build 3233'
- write(iout,*)'compiled Thu Nov 27 10:08:50 2014'
- write(iout,*)'compiled by adam@mmka'
- write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-72-generic '
- write(iout,*)'OS version:',
- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
- write(iout,*)'flags:'
- write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
- write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip '
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
- write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
- write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich '
- write(iout,*)'ARCH = LINUX'
- write(iout,*)'PP = /lib/cpp -P'
- write(iout,*)'object = unres_csa.o arcos.o cartprint.o chainb...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/CSA/unres_csa-DL_...'
- write(iout,*)'LIBS = -lpthread -L$(INSTALL_DIR)/lib -lmpich'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa-...'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DISNAN -DMP -DMPI...'
- write(iout,*)'4P: BIN = ../../../bin/unres/CSA/unres_csa-DL_i...'
- write(iout,*)'++++ End of compile info ++++'
- 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=iabs(itype(i))
- do j=nnt,i-kkk
- itj=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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=iabs(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=iabs(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. iabs(itype(iii)).eq.1 .and. iabs(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=iabs(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=iabs(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=iabs(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)
- ichir1=isign(1,itype(i-2))
- ichir2=isign(1,itype(i))
- if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
- if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
- if (itype(i-1).eq.10) then
- itype1=isign(10,itype(i-2))
- ichir11=isign(1,itype(i-2))
- ichir12=isign(1,itype(i-2))
- itype2=isign(10,itype(i))
- ichir21=isign(1,itype(i))
- ichir22=isign(1,itype(i))
- endif
- 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,ichir1,ichir2)
- bthetk=bthet(k,it,ichir1,ichir2)
- if (it.eq.10) then
- athetk=athet(k,itype1,ichir11,ichir12)
- bthetk=bthet(k,itype2,ichir21,ichir22)
- endif
- 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,ichir1,ichir2)*y(2)
- &+athet(2,it,ichir1,ichir2)*y(1))*ss
- dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
- & +bthet(2,it,ichir1,ichir2)*z(1))*ss
- if (it.eq.10) then
- dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
- &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
- dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
- & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
- endif
- 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(iabs(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(iabs(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(iabs(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(iabs(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,iabs(it))-0.5D0*contr(j,iii)+emin
- if(adexp.ne.adexp) adexp=1.0
- expfac=dexp(adexp)
-#else
- expfac=dexp(bsc(j,iabs(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,iabs(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))
- if (iabs(itype(i)).eq.20) then
- iblock=2
- else
- iblock=1
- endif
- 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,iblock)
- v1ij=v1(j,itori,itori1,iblock)
- v2ij=v2(j,itori,itori1,iblock)
- 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,iblock)
- 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,iblock)
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'etor',i,etors_ii-v0(itori,itori1,iblock)
- 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,iblock),j=1,6),
- & (v2(j,itori,itori1,iblock),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))
- iblock=1
- if (iabs(itype(i+1)).eq.20) iblock=2
- 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,iblock)
- v1cij=v1c(1,j,itori,itori1,itori2,iblock)
- v1sij=v1s(1,j,itori,itori1,itori2,iblock)
- v2cij=v1c(2,j,itori,itori1,itori2,iblock)
- v2sij=v1s(2,j,itori,itori1,itori2,iblock)
- 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,iblock)
- do l=1,k-1
- v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
- v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
- v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
- v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
- 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(2),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=iabs(itype(2))
- phi(4)=gen_phi(4,iabs(itype(2)),abs(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=abs(itype(i-1))
- it2=abs(itype(i-2))
- it=abs(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=abs(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=abs(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=abs(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,1,1)*y(k)
- & +bthet(k,it,1,1)*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=abs(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=abs(itype(i))
- itypi1=abs(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*50 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
- do ichir1=-1,1
- do ichir2=-1,1
- athet(j,i,ichir1,ichir2)=0.0D0
- bthet(j,i,ichir1,ichir2)=0.0D0
- enddo
- enddo
- 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=-maxtor,maxtor
- itortyp(i)=0
- do iblock=1,2
- do j=-maxtor,maxtor
- do k=1,maxterm
- v1(k,j,i,iblock)=0.0D0
- v2(k,j,i,iblock)=0.0D0
- enddo
- enddo
- enddo
- enddo
- do iblock=1,2
- do i=-maxtor,maxtor
- do j=-maxtor,maxtor
- do k=-maxtor,maxtor
- do l=1,maxtermd_1
- v1c(1,l,i,j,k,iblock)=0.0D0
- v1s(1,l,i,j,k,iblock)=0.0D0
- v1c(2,l,i,j,k,iblock)=0.0D0
- v1s(2,l,i,j,k,iblock)=0.0D0
- enddo !l
- do l=1,maxtermd_2
- do m=1,maxtermd_2
- v2c(m,l,i,j,k,iblock)=0.0D0
- v2s(m,l,i,j,k,iblock)=0.0D0
- enddo !m
- enddo !l
- enddo !k
- enddo !j
- enddo !i
- enddo !i
- 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 /
- &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
- &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
- &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
- data onelet /
- &'z','p','k','r','h','d','e','n','q','s','t','g',
- &'a','y','w','v','l','i','f','m','c','x',
- &'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:max_fg_procs),
- & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
- & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
- &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
- & ielend_all(maxres,0:max_fg_procs-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:max_fg_procs-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:max_fg_procs),
- & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
- & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
- &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
- & ielend_all(maxres,0:max_fg_procs-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:max_fg_procs-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:max_fg_procs),
- & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
- & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
- &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
- & ielend_all(maxres,0:max_fg_procs-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:max_fg_procs-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$$$ endif
-
-c The actual move, on residue i
- iretcode=move_res(min,max,i) ! Discard iretcode
- i=i+1
-
- if (i.le.j) then
- min=PHImin
- max=PHImax
-c$$$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) ! 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
-c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
- imov=2
- i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov)
- 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"/
- character*1 toronelet(-2:2) /"p","a","G","A","P"/
- 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,1,1),j=1,2),
- & (bthet(j,i,1,1),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
- do i=1,ntyp
- athet(1,i,1,-1)=athet(1,i,1,1)
- athet(2,i,1,-1)=athet(2,i,1,1)
- bthet(1,i,1,-1)=-bthet(1,i,1,1)
- bthet(2,i,1,-1)=-bthet(2,i,1,1)
- athet(1,i,-1,1)=-athet(1,i,1,1)
- athet(2,i,-1,1)=-athet(2,i,1,1)
- bthet(1,i,-1,1)=bthet(1,i,1,1)
- bthet(2,i,-1,1)=bthet(2,i,1,1)
- enddo
- do i=-ntyp,-1
- a0thet(i)=a0thet(-i)
- athet(1,i,-1,-1)=athet(1,-i,1,1)
- athet(2,i,-1,-1)=-athet(2,-i,1,1)
- bthet(1,i,-1,-1)=bthet(1,-i,1,1)
- bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
- athet(1,i,-1,1)=athet(1,-i,1,1)
- athet(2,i,-1,1)=-athet(2,-i,1,1)
- bthet(1,i,-1,1)=-bthet(1,-i,1,1)
- bthet(2,i,-1,1)=bthet(2,-i,1,1)
- athet(1,i,1,-1)=-athet(1,-i,1,1)
- athet(2,i,1,-1)=athet(2,-i,1,1)
- bthet(1,i,1,-1)=bthet(1,-i,1,1)
- bthet(2,i,1,-1)=-bthet(2,-i,1,1)
- theta0(i)=theta0(-i)
- sig0(i)=sig0(-i)
- sigc0(i)=sigc0(-i)
- do j=0,3
- polthet(j,i)=polthet(j,-i)
- enddo
- do j=1,3
- gthet(j,i)=gthet(j,-i)
- enddo
- 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,1,1),j=1,2),(bthet(j,i,1,1),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,1,1),j=1,2),
- $ (10*bthet(j,i,1,1),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,1,1),j=1,2),
- & (bthet(j,i,1,1),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)
- censc(1,1,-i)=censc(1,1,i)
- censc(2,1,-i)=censc(2,1,i)
- censc(3,1,-i)=-censc(3,1,i)
-
- 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)
- censc(1,j,-i)=censc(1,j,i)
- censc(2,j,-i)=censc(2,j,i)
- censc(3,j,-i)=-censc(3,j,i)
-C BSC is amplitude of Gaussian
- 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
- if (((k.eq.3).and.(l.ne.3))
- & .or.((l.eq.3).and.(k.ne.3))) then
- gaussc(k,l,j,-i)=-akl
- gaussc(l,k,j,-i)=-akl
- else
- gaussc(k,l,j,-i)=akl
- gaussc(l,k,j,-i)=akl
- endif
- 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)
- do iblock=1,2
- do i=-ntyp,-1
- itortyp(i)=-itortyp(-i)
- enddo
-c write (iout,*) 'ntortyp',ntortyp
- do i=0,ntortyp-1
- do j=-ntortyp+1,ntortyp-1
- read (itorp,*,end=113,err=113) nterm(i,j,iblock),
- & nlor(i,j,iblock)
- nterm(-i,-j,iblock)=nterm(i,j,iblock)
- nlor(-i,-j,iblock)=nlor(i,j,iblock)
- v0ij=0.0d0
- si=-1.0d0
- do k=1,nterm(i,j,iblock)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
- & v2(k,i,j,iblock)
- v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
- v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
- v0ij=v0ij+si*v1(k,i,j,iblock)
- si=-si
-c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
-c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
-c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
- enddo
- do k=1,nlor(i,j,iblock)
- 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,iblock)=v0ij
- v0(-i,-j,iblock)=v0ij
- enddo
- 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,iblock)
- write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
- & v2(k,i,j,iblock)
- enddo
- write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j,iblock)
- 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 iblock=1,2
- do i=0,ntortyp-1
- do j=-ntortyp+1,ntortyp-1
- do k=-ntortyp+1,ntortyp-1
- read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-c write (iout,*) "OK onelett",
-c & i,j,k,t1,t2,t3
-
- if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
- & .or. t3.ne.toronelet(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,iblock),
- & ntermd_2(i,j,k,iblock)
- ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
- ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
- read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
- & ntermd_1(i,j,k,iblock))
- read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1,
- & ntermd_1(i,j,k,iblock))
- read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1,
- & ntermd_1(i,j,k,iblock))
- read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1,
- & ntermd_1(i,j,k,iblock))
-C Matrix of D parameters for one dimesional foureir series
- do l=1,ntermd_1(i,j,k,iblock)
- v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
- v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
- v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
- v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
-c write(iout,*) "whcodze" ,
-c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
- enddo
- read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
- & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
- & v2s(m,l,i,j,k,iblock),
- & m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
-C Matrix of D parameters for two dimesional fourier series
- do l=1,ntermd_2(i,j,k,iblock)
- do m=1,l-1
- v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
- v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
- v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
- v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
- enddo!m
- enddo!l
- enddo!k
- enddo!j
- enddo!i
- enddo!iblock
- if (lprint) then
- write (iout,*)
- write (iout,*) 'Constants for double torsionals'
- do iblock=1,2
- do i=1,ntortyp
- do j=-ntortyp,ntortyp
- do k=-ntortyp,ntortyp
- write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
- & ' nsingle',ntermd_1(i,j,k,iblock),
- & ' ndouble',ntermd_2(i,j,k,iblock)
- write (iout,*)
- write (iout,*) 'Single angles:'
- do l=1,ntermd_1(i,j,k,iblock)
- write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
- & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
- & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock)
- enddo
- write (iout,*)
- write (iout,*) 'Pairs of angles:'
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
- do l=1,ntermd_2(i,j,k,iblock)
- write (iout,'(i5,20f10.5)')
- & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
- enddo
- write (iout,*)
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
- do l=1,ntermd_2(i,j,k,iblock)
- write (iout,'(i5,20f10.5)')
- & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
- & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
- enddo
- write (iout,*)
- enddo
- 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=0,nloctyp-1
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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,
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- .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)
- double precision e1(3),e2(3),e3(3)
- logical fail
- 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 2/15/2013 by Adam: corrected insertion of the last dummy residue
- call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
- do j=1,3
- c(j,nres)=c(j,nres-1)-3.8d0*e2(j)
- enddo
- 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 2/15/2013 by Adam: corrected insertion of the first dummy residue
- call refsys(2,3,4,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
- do j=1,3
- c(j,1)=c(j,2)-3.8d0*e2(j)
- enddo
- 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)
-C 9/29/12 Adam: Correction for zero SC-SC bond length
- if (itype(i).ne.10 .and. itype(i).ne.21. and. di.eq.0.0d0)
- & di=dsc(itype(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
-C Following 2 lines for diagnostics; comment out if not needed
- write (iout,*) "Before sideadd"
- call intout
- 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
-C 10/03/12 Adam: Recalculate coordinates with new side chain positions
- call chainbuild
-C Following 2 lines for diagnostics; comment out if not needed
- write (iout,*) "After sideadd"
- call intout
- 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(iabs(itype(i)))
- vbld_inv(i+nres)=dsc_inv(iabs(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 (iabs(itype(i+1)).ne.20) then
-#else
- else if (iabs(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
- if (itype(i).le.0) omeg(i)=-omeg(i)
- 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.
- 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
- subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-c this subroutine calculates unity vectors of a local reference system
-c defined by atoms (i2), (i3), and (i4). the x axis is the axis from
-c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
-c (i2), (i3), and (i4). z axis is directed according to the sign of the
-c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms
-c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
-c form a linear fragment. returns vectors e1, e2, and e3.
- logical fail
- double precision e1(3),e2(3),e3(3)
- double precision u(3),z(3)
- include 'COMMON.IOUNITS'
- include "COMMON.CHAIN"
- data coinc /1.0d-13/,align /1.0d-13/
- fail=.false.
- s1=0.0d0
- s2=0.0d0
- do 1 i=1,3
- zi=c(i,i2)-c(i,i3)
- ui=c(i,i4)-c(i,i3)
- s1=s1+zi*zi
- s2=s2+ui*ui
- z(i)=zi
- 1 u(i)=ui
- s1=sqrt(s1)
- s2=sqrt(s2)
- if (s1.gt.coinc) goto 2
- write (iout,1000) i2,i3,i1
- fail=.true.
- return
- 2 if (s2.gt.coinc) goto 4
- write(iout,1000) i3,i4,i1
- fail=.true.
- return
- 4 s1=1.0/s1
- s2=1.0/s2
- v1=z(2)*u(3)-z(3)*u(2)
- v2=z(3)*u(1)-z(1)*u(3)
- v3=z(1)*u(2)-z(2)*u(1)
- anorm=sqrt(v1*v1+v2*v2+v3*v3)
- if (anorm.gt.align) goto 6
- write (iout,1010) i2,i3,i4,i1
- fail=.true.
- return
- 6 anorm=1.0/anorm
- e3(1)=v1*anorm
- e3(2)=v2*anorm
- e3(3)=v3*anorm
- e1(1)=z(1)*s1
- e1(2)=z(2)*s1
- e1(3)=z(3)*s1
- e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
- e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
- e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
- 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
- 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
- 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=-ntyp1,ntyp1
-cc write(iout,*),i,ucase(nam),restyp(i)
- if (ucase(nam).eq.restyp(i)) then
- rescode=i
- return
- endif
- enddo
-
- else
-
- do i=-ntyp1,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(iabs(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=iabs(itype(i))
- itypi1=iabs(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=iabs(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)
- dimension cout(2)
-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