BIN = ~/bin
FC = ftn
-#OPT = -mcmodel=medium -shared-intel -O3 -dynamic
+OPT = -mcmodel=medium -shared-intel -O3 -dynamic
#OPT = -O3 -intel-static -mcmodel=medium
#OPT = -O3 -ip -w
-OPT = -g -CB -mcmodel=medium -shared-intel -dynamic
+#OPT = -g -CB -mcmodel=medium -shared-intel -dynamic
FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
cxread.o \
enecalc1.o \
energy_p_new.o \
+ boxshift.o \
gnmr1.o \
initialize_p.o \
molread_zs.o \
readrtns.o \
read_constr_homology.o \
arcos.o \
- cartder.o \
cartprint.o \
chainbuild.o \
geomout.o \
rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
all: no_option
- @echo "Specify force field: GAB, 4P or E0LL2Y"
+ @echo "Specify force field: GAB, 4P, E0LL2Y or NEWCORR"
no_option:
GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_GAB-SAXS-homology.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_GAB-HCD.exe
GAB_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM -DDFA
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
GAB_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_GAB-SAXS-homology-DFA.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_GAB-HCD-DFA.exe
4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM
4P: ${objects} ${objects_compar} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_4P-SAXS-homology.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_4P-HCD.exe
4P_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
- -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM -DDFA
+ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY -DWHAM -DDFA
4P_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_4P-SAXS-homology-DFA.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_4P-HCD-DFA.exe
-E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM
E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_E0LL2Y-SAXS-homology.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_E0LL2Y-HCD.exe
-E0LL2Y_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM -DDFA
+E0LL2Y_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DFOURBODY -DAMD64 -DWHAM -DDFA
E0LL2Y_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
gcc -o compinfo compinfo.c
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_E0LL2Y-SAXS-homology-DFA.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_E0LL2Y-HCD-DFA.exe
NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM
NEWCORR: ${objects} ${objects_compar} xdrf/libxdrf.a
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-homology-D.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_SC-HCD.exe
+
+NEWCORR5D: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG
+NEWCORR5D: ${objects} ${objects_compar} xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_SC-HCD5.exe
NEWCORR_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DDFA
NEWCORR_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
./compinfo
${FC} -c ${FFLAGS} cinfo.f
$(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
- ${LIBS} -o ${BIN}/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-homology-DFA-D.exe
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_SC-HCD-DFA-D.exe
+
+NEWCORR5D_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DDFA -DPGI -DISNAN -DAMD64 -DWHAM -DFIVEDIAG -DDFA
+NEWCORR5D_DFA: ${objects} ${objects_compar} dfa.o xdrf/libxdrf.a
+ gcc -o compinfo compinfo.c
+ ./compinfo
+ ${FC} -c ${FFLAGS} cinfo.f
+ $(FC) ${OPT} ${objects} ${objects_compar} dfa.o cinfo.o \
+ ${LIBS} -o ${BIN}/wham_ifort_MPICH-okeanos_SC-HCD5-DFA.exe
xdrf/libxdrf.a:
cd xdrf && make