X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-HCD-5D%2FMakefile_MPICH_ifort-okeanos;h=c5e313374cba81f235f1c067d1e61b69030949fd;hb=915aca0187c1157b991cb5f13960e82e3007cca6;hp=034a517fd1f5753aff331456793370ac6bfa195d;hpb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;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 034a517..c5e3133 100644
--- a/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -1,10 +1,12 @@
 BIN = ~/bin
 FC = ftn
-#OPT = -mcmodel=medium -shared-intel -O3 -dynamic
+OPT = -mcmodel=medium -shared-intel -O2 -dynamic
+OPTE = -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
+FFLAGSE = ${OPTE} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 
 .f.o:
@@ -20,6 +22,7 @@ objects = \
 	cxread.o \
 	enecalc1.o \
 	energy_p_new.o \
+	boxshift.o \
 	gnmr1.o \
 	initialize_p.o \
 	molread_zs.o \
@@ -27,7 +30,6 @@ objects = \
 	readrtns.o \
 	read_constr_homology.o \
 	arcos.o \
-	cartder.o \
 	cartprint.o \
 	chainbuild.o \
 	geomout.o \
@@ -59,67 +61,67 @@ objects = \
 
 objects_compar = \
         readrtns_compar.o \
-        readpdb.o fitsq.o contact.o \
+        readpdb-mult.o fitsq.o contact.o \
         elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
         angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.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
@@ -127,7 +129,15 @@ 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-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
@@ -135,11 +145,24 @@ 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
 
+energy_p_new.o: energy_p_new.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new.F
+
+wham_calc1.o: wham_calc1.F
+	${FC} ${FFLAGSE} ${CPPFLAGS} wham_calc1.F
 
 clean:
 	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean