Adam's changes

[unres.git] / source / wham / src-HCD-5D / Makefile_MPICH_ifort-okeanos

diff --git a/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos b/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
index 034a517..b04295c 100644 (file)
--- a/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
+++ b/source/wham/src-HCD-5D/Makefile_MPICH_ifort-okeanos
@@ -1,9 +1,9 @@
 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
 
@@ -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-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
@@ -135,7 +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-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