X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-okeanos;h=b04295c0e0c6da0a419dcf0baa0da3ea1ebce512;hb=323646722ac21fc2b215014807f1cb4abeafa1f6;hp=28f86e7e6ae2e1f9a3ecb6f3d79409c6cd20e9f2;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git

diff --git a/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos b/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
index 28f86e7..b04295c 100644
--- a/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -20,6 +20,7 @@ objects = \
 	cxread.o \
 	enecalc1.o \
 	energy_p_new.o \
+	boxshift.o \
 	gnmr1.o \
 	initialize_p.o \
 	molread_zs.o \
@@ -27,7 +28,6 @@ objects = \
 	readrtns.o \
 	read_constr_homology.o \
 	arcos.o \
-	cartder.o \
 	cartprint.o \
 	chainbuild.o \
 	geomout.o \
@@ -65,61 +65,61 @@ objects_compar = \
         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
@@ -127,7 +127,15 @@ 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.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
@@ -135,7 +143,15 @@ 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.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