corrections

[unres.git] / source / wham / src-HCD / Makefile-tryton

diff --git a/source/wham/src-HCD/Makefile-tryton b/source/wham/src-HCD/Makefile-tryton
new file mode 100644 (file)
index 0000000..b595c21
--- /dev/null
+++ b/source/wham/src-HCD/Makefile-tryton
@@ -0,0 +1,162 @@
+BIN = ~/unres/bin
+FC = mpif90 -fc=ifort
+OPT = -mcmodel=medium -shared-intel -O3
+#OPT = -O3 -intel-static -mcmodel=medium 
+#OPT = -O3 -ip -w 
+#OPT = -g -CB -mcmodel=medium -shared-intel
+FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
+LIBS = -L$(INSTALL_DIR)/lib -lmpi xdrf/libxdrf.a
+
+.f.o:
+       ${FC} ${FFLAGS} $*.f
+
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+objects = \
+       wham_multparm.o \
+       bxread.o \
+       xread.o \
+       cxread.o \
+       enecalc1.o \
+       energy_p_new.o \
+       boxshift.o \
+       gnmr1.o \
+       initialize_p.o \
+       molread_zs.o \
+       openunits.o \
+       readrtns.o \
+       read_constr_homology.o \
+       arcos.o \
+       cartprint.o \
+       chainbuild.o \
+       geomout.o \
+       icant.o \
+       intcor.o \
+       int_from_cart.o \
+       refsys.o \
+       make_ensemble1.o \
+       matmult.o \
+       misc.o \
+       mygetenv.o \
+       parmread.o \
+       permut.o \
+       seq2chains.o \
+       chain_symmetry.o \
+       iperm.o \
+       pinorm.o \
+       printmat.o \
+       proc_proc.o \
+       rescode.o \
+       setup_var.o \
+       slices.o \
+       store_parm.o \
+       timing.o \
+       wham_calc1.o \
+       PMFprocess.o \
+       ssMD.o \
+       oligomer.o 
+
+objects_compar = \
+        readrtns_compar.o \
+        readpdb.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, E0LL2Y or NEWCORR"
+
+no_option:
+
+GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+       -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_MPICH-tryton-HCD.exe
+
+GAB_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+       -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_MPICH-tryton-HCD-DFA.exe
+
+4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+       -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_MPICH-tryton-HCD.exe
+
+4P_DFA: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+       -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_MPICH-tryton-HCD-DFA.exe
+
+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_MPICH-tryton-HCD.exe
+
+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_MPICH-tryton-HCD-DFA.exe
+
+NEWCORR: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DNEWCORR -DCORRCD -DPGI -DISNAN -DAMD64 -DWHAM
+NEWCORR: ${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-tryton-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} -Wl,-M -o ${BIN}/wham_ifort_MPICH-tryton-HCD5-D.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
+       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-tryton-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-tryton-HCD5-DFA.exe
+
+xdrf/libxdrf.a:
+       cd xdrf && make
+
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+