--- /dev/null
+1
+1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+6 12
+1.8739858087
+-4.7065846165
+1.5848862063
+4.0672666579
+-6.0591380187
+3.0643431520
+0.8219208176
+-1.3260919809
+-1.3769207948
+3.0913485066
+-2.7824087946
+1.1019434973
+0.9325962077
+-5.3048959103
+2.6931619733
+3.7869963924
+-6.3841417338
+3.0226205518
+1.6982713184
+-1.7851746741
+-2.1495973586
+4.4897355934
+-3.7651931134
+1.5424323655
+1.5916495951
+0.0182714345
+0.0719522343
+6.4616536439
+-5.5965735447
+-5.0378650228
+8.3650578500
+-4.2092470358
+-2.9452614790
+2.5593579481
+0.1284549586
+-3.5443092082
+2.4263523104
+-1.2398021568
+-6.0230891776
+-0.0052148560
+1.8112638616
+0.5451106539
+-3.9116990765
+3.5061824037
+-1.2444078989
+-0.9990089131
+0.9347054661
+-0.3467874261
+-0.3680116841
+-0.0162098564
+-1.6628195494
+1.4835288934
+-5.3856969295
+-5.8016623100
+4.1840859685
+3.6173741283
+-8.9887963985
+4.0758419110
+0.0241595601
+-1.2535821970
+-0.8697364203
+0.5123603911
+-0.1885101376
+-0.5675041967
+2.5406411125
+3.2948079145
+-3.7222934814
+-3.2620172999
+4.1136303280
+-1.3831051014
+-1.7156443178
+-0.0946094969
+0.4316182714
+-0.7102632321
+-0.6591735821
+0.4654115012
+1.3554763426
+-0.8975801628
+-1.8601043791
+4.3027064130
+2.4303529307
+-0.2726177469
+2.4745670970
+2.7729730845
+0.4263733698
+-0.0482827789
+2.8140874888
+1.3461008047
+-1.6174341213
+2.1755322473
+-0.0911492447
+6.3029273462
+-0.4763806718
+-5.7272601987
+1.5627865370
+7.2031179012
+-3.9334576528
+-2.8164269874
+5.4564301445
+2.2337789725
+-5.6182931497
+4.0546225603
+1.0060369248
+-0.0302601788
+-1.2969794997
+3.2458980165
+1.6431423497
+-1.4497069228
+0.5509575412
+5.0459347512
+-1.8320867675
+-0.9707118669
+2.8569811176
+1.3414736783
+-2.7595887955
+2.1049383009
+-0.8524109671
+3.8052173636
+0.8815401486
+-3.0484079772
+0.3577142647
+5.3714960929
+-2.5245491202
+-1.4811903340
+2.8124358529
+1.7933875465
+-3.3622360313
+2.0989289684
+0.4903368828
+0.6194060830
+2.3436543631
+1.1719665455
+-0.0857561709
+-0.4593221380
+0.4016327958
+1.5819737999
+-0.3863379171
+-0.3827200865
+0.0284352341
+0.5181532275
+0.7975616209
+0.3937759008
+0.4225672135
+-1.7776089414
+1.5248768711
+5.3697703008
+2.6900849191
+-2.7219230628
+-0.3721211670
+2.3902051187
+0.8949247235
+-1.0681299083
+1.6364325390
+3.8778641409
+-0.0114104693
+-0.0755905926
--- /dev/null
+v11 1.5042110253 1
+v21 2.4960272935 1
+v12 2.8811392539 1
+v22 2.0587390552 1
+v13 0.6157993704 1
+v23 -0.2364345048 1
+v14 0.0002844818 1
+v24 0.6506955228 1
+v15 0.9040301836 1
+v25 0.8568694351 1
+v16 1.0744209175 1
+v26 1.4854535195 1
+v17 1.4372624187 1
+v27 0.8030745051 1
+v18 0.2961162772 1
+v28 0.4483366176 1
+v19 0.8827707660 1
+v29 0.9841908625 1
+v110 0.8094751126 1
+v220 0.8223017679 1
+v111 1.0471727830 1
+v211 1.0792807241 1
+v112 0.8154397256 1
+v212 0.6001544387 1
+v113 0.6019098520 1
+v213 0.5595959902 1
+v114 0.3095508007 1
+v214 0.1067034591 1
+v115 0.1475373198 1
+v215 0.1727722952 1
+v116 -0.0205221855 1
+v216 0.0701980323 1
--- /dev/null
+32
+1.5042110253
+2.4960272935
+2.8811392539
+2.0587390552
+0.6157993704
+-0.2364345048
+0.0002844818
+0.6506955228
+0.9040301836
+0.8568694351
+1.0744209175
+1.4854535195
+1.4372624187
+0.8030745051
+0.2961162772
+0.4483366176
+0.8827707660
+0.9841908625
+0.8094751126
+0.8223017679
+1.0471727830
+1.0792807241
+0.8154397256
+0.6001544387
+0.6019098520
+0.5595959902
+0.3095508007
+0.1067034591
+0.1475373198
+0.1727722952
+-0.0205221855
+0.0701980323
common /shield/ VSolvSphere,VSolvSphere_div,buff_shield,
& long_r_sidechain(ntyp),
& short_r_sidechain(ntyp),fac_shield(maxres),
- & grad_shield_side(3,15,-1:maxres),grad_shield(3,-1:maxres),
- & grad_shield_loc(3,15,-1:maxres),
- & ishield_list(maxres),shield_list(15,maxres),
+ & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres),
+ & grad_shield_loc(3,maxcont,-1:maxres),
+ & ishield_list(maxres),shield_list(maxcont,maxres),
& ees0plist(maxcont,maxres)
-#INSTALL_DIR = /usr/local/mpich-1.2.0
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#
-#FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
-FC= ifort
-
-OPT = -O3 -ip -w
-#OPT = -g -CB
-#OPT = -g
-CFLAGS = -DSGI -c
-
-FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
-FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
-FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
-
-#BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
-#LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a
+#source /opt/pgi/linux86-64/13.7/mpi.csh
+###################################################################
+
+
+FC= mpif90
+OPT = -Minfo
+
+FFLAGS = -c ${OPT}
+FFLAGS1 = -c -g
+FFLAGS2 = -c -g -O0
+FFLAGSE = -c -fast -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3 -Minfo
+
+
+LIBS = xdrf/libxdrf.a
ARCH = LINUX
PP = /lib/cpp -P
-all: GAB
+all: no_option
+ @echo "give optin GAB or E0LL2Y"
.SUFFIXES: .F
.F.o:
${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
- eigen.o blas.o add.o entmcm.o \
- MP.o compare_s1.o \
+ eigen.o blas.o add.o entmcm.o minim_mcmf.o \
+ MP.o compare_s1.o prng_32.o \
banach.o rmsd.o elecont.o dihed_cons.o \
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
- surfatom.o sort.o muca_md.o rattle.o gauss.o energy_split-sep.o \
- q_measure.o gnmr1.o test.o ssMD.o permut.o distfit.o checkvar.o
+ surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
+ q_measure.o gnmr1.o test.o ssMD.o isnan.o permut.o together.o
no_option:
-GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
- -DSCCORPDB
-GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB.exe
-GAB: ${object} ../../lib/xdrf_em64/libxdrf.a
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
- -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
- cc -o compinfo compinfo.c
- ./compinfo | true
- ${FC} ${FFLAGS} cinfo.f
- ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-
-../../lib/xdrf_em64/libxdrf.a:
- cd ../../lib/xdrf_em64 && make
-
-4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe
-4P: ${object} xdrf/libxdrf.a
+GAB: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
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 \
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_E0LL2Y.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
xdrf/libxdrf.a:
cd xdrf && make
+
clean:
/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
proc_proc.o: proc_proc.c
${CC} ${CFLAGS} proc_proc.c
+
+isnan.o: isnan.f
+ ${FC} -Kieee -c isnan.f
+
--- /dev/null
+#source /opt/pgi/linux86-64/13.7/mpi.csh
+###################################################################
+
+
+FC= mpif90
+OPT = -fast
+
+FFLAGS = -c ${OPT}
+FFLAGS1 = -c -g
+FFLAGS2 = -c -g -O0
+FFLAGSE = -c -fast -Minline=name:scalar2,scalar,transpose2,matvec2,prodmat3
+
+
+LIBS = xdrf/libxdrf.a
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: no_option
+ @echo "give optin GAB or E0LL2Y"
+
+.SUFFIXES: .F
+.F.o:
+ ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+ matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.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 \
+ energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
+ cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
+ mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
+ eigen.o blas.o add.o entmcm.o minim_mcmf.o \
+ MP.o compare_s1.o prng.o \
+ banach.o rmsd.o elecont.o dihed_cons.o \
+ sc_move.o local_move.o \
+ intcartderiv.o lagrangian_lesyng.o\
+ stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
+ surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
+ q_measure.o gnmr1.o test.o ssMD.o isnan.o
+
+no_option:
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90_mpi_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+xdrf/libxdrf.a:
+ cd xdrf && make
+
+
+clean:
+ /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+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
+
+isnan.o: isnan.f
+ ${FC} -Kieee -c isnan.f
+
\ No newline at end of file
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 40360 9
+C 0 40360 18
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40360 build 9'
- write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
- write(iout,*)'compiled by adam@mmka'
+ write(iout,*)'Version 0.40360 build 18'
+ write(iout,*)'compiled Fri Nov 27 10:42:05 2015'
+ write(iout,*)'compiled by adasko@cuda1'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-72-generic '
+ write(iout,*)'OS release: 3.2.0-32-generic '
write(iout,*)'OS version:',
- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
+ & ' #51-Ubuntu SMP Wed Sep 26 21:33:09 UTC 2012 '
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 xdrf/libxdr...'
+ write(iout,*)'FC= mpif90'
+ write(iout,*)'OPT = -Minfo'
+ write(iout,*)'FFLAGS = -c ${OPT} '
+ write(iout,*)'FFLAGS1 = -c -g '
+ write(iout,*)'FFLAGS2 = -c -g -O0 '
+ write(iout,*)'FFLAGSE = -c -fast -Minline=name:scalar2,scala...'
+ write(iout,*)'LIBS = xdrf/libxdrf.a'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres-mult-sym...'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres-mult-syme...'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult-...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_pgf90_mp...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_pgf90...'
write(iout,*)'++++ End of compile info ++++'
return
end
INTEGER GROUP,I,IERR,ITS,J,JJ,M,N,NM,P,Q,R,S,SUBMAT,TAG
INTEGER IND(M)
C
- DOUBLE PRECISION D(N),E(3*N),E2(N),W(M),Z(NM,M)
+ DOUBLE PRECISION D(N),E(N),E2(N),W(M),Z(NM,M)
DOUBLE PRECISION RV1(N),RV2(N),RV3(N),RV4(N),RV6(N)
DOUBLE PRECISION ANORM,EPS2,EPS3,EPS4,NORM,ORDER,RHO,U,UK,V
DOUBLE PRECISION X0,X1,XU
enddo
VofOverlap=VSolvSphere/2.0d0*(1.0-costhet)*(1.0-cosphi)
- & /VSolvSphere_div
+ & /VSolvSphere_div*4.0d0
C now the gradient...
C grad_shield is gradient of Calfa for peptide groups
C write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist,
& "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"/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR",
+ & "ELIPTRAN", "EAFM", "ETHETCNSTR", " "/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
+ & "WLT", "WAFM", "WTHETCNSR", " "/
data nprint_ene /20/
data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0/
+ & 21,0,22,23,24,25/
end
c---------------------------------------------------------------------------
subroutine init_int_table
--- /dev/null
+ logical function isnan(a)
+ real a
+ if (a.ne.a) then
+ isnan = .true.
+ else
+ isnan = .false.
+ end if
+ return
+ end
+
\ No newline at end of file
character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
- integer rescode,iterter(maxres)
+ integer rescode,iterter(maxres),cou
logical fail
do i=1,maxres
iterter(i)=0
common /sschecks/ checkstop,transgrad
integer icheck,nicheck,jcheck,njcheck
- double precision echeck(-1:1),deps,ssx0,ljx0
+ double precision echeck(-1:1),deps,ssx0,ljx0,xi,yi,zi
c-------END TESTING CODE
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
- xi=mod(xi,boxxsize)
+ xi=dmod(xi,boxxsize)
if (xi.lt.0) xi=xi+boxxsize
- yi=mod(yi,boxysize)
+ yi=dmod(yi,boxysize)
if (yi.lt.0) yi=yi+boxysize
- zi=mod(zi,boxzsize)
+ zi=dmod(zi,boxzsize)
if (zi.lt.0) zi=zi+boxzsize
C define scaling factor for lipids
xj=c(1,nres+j)
yj=c(2,nres+j)
zj=c(3,nres+j)
- xj=mod(xj,boxxsize)
+ xj=dmod(xj,boxxsize)
if (xj.lt.0) xj=xj+boxxsize
- yj=mod(yj,boxysize)
+ yj=dmod(yj,boxysize)
if (yj.lt.0) yj=yj+boxysize
- zj=mod(zj,boxzsize)
+ zj=dmod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if ((zj.gt.bordlipbot)
&.and.(zj.lt.bordliptop)) then
projects / unres.git / commitdiff