X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMakefile_single_gfortran;fp=source%2Funres%2Fsrc_MD%2FMakefile_single_gfortran;h=8e393f892eff248aa7f000d070978bc964fa5e38;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=5a8871ca2118009abb057004896a0ec7623a138b;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/Makefile_single_gfortran b/source/unres/src_MD/Makefile_single_gfortran
index 5a8871c..8e393f8 100644
--- a/source/unres/src_MD/Makefile_single_gfortran
+++ b/source/unres/src_MD/Makefile_single_gfortran
@@ -1,24 +1,21 @@
 FC= gfortran
+FFLAGS = -c ${OPT} -I.
+FFLAGS1 = -c ${OPT1} -I.
 
 CC = cc
 
 CFLAGS = -DLINUX -DPGI -c
 
-#OPT =  -O6  
+OPT =  -O
 #OPT1 = -fbounds-check -g -O
 
-OPT =  -fbounds-check -g
+#OPT =  -fbounds-check -g
 OPT1 = -g
 
 # -Mvect <---slows down
 #        -Minline=name:matmat2 <---false convergence
 
-FFLAGS = -c ${OPT} -I.
-FFLAGS1 = -c ${OPT1} -I.
-
-BIN = ../bin/unres_gfortran_single.exe
-LIBS = -L../xdrf -lxdrf
-CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
+LIBS = -Lxdrf -lxdrf
 #-DMOMENT
 #-DCO_BIAS
 #-DCRYST_TOR
@@ -27,37 +24,52 @@ CPPFLAGS = -DLINUX -DUNRES -DG77 -DSPLITELE -DPROCOR
 ARCH = LINUX
 PP = /lib/cpp -P
 
-all: unres
+all: 
+	@echo "Specify force field: GAB or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
 	${FC} ${FFLAGS} ${CPPFLAGS} $*.F
 
 object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
-        matmult.o readrtns_CSA.o parmread.o gen_rand_conf.o printmat.o map.o \
+        matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \
         pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
         cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
 	energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
         cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
         mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
         eigen.o blas.o add.o entmcm.o minim_mcmf.o \
-        together.o csa.o minim_jlee.o shift.o diff12.o bank.o newconf.o ran.o \
-        indexx.o MP.o compare_s1.o prng_32.o \
-        test.o banach.o distfit.o rmsd.o elecont.o dihed_cons.o \
+        MP.o compare_s1.o prng_32.o \
+        banach.o rmsd.o elecont.o dihed_cons.o \
         sc_move.o local_move.o \
         intcartderiv.o lagrangian_lesyng.o\
 	stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
         surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
-        q_measure.o gnmr1.o proc_proc.o
+        q_measure.o gnmr1.o test.o
 
-unres: ${object}
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+	-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+GAB: BIN = ../../../bin/unres/MD/unres_gfortran_single_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
 	cc -o compinfo compinfo.c
-	./compinfo
+	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f
-	${FC}  ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DUNRES -DISNAN \
+	-DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfortran_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f
+	${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+xdrf/libxdrf.a:
+	cd xdrf && make
 
 clean:
-	/bin/rm *.o
+	/bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
 
 newconf.o: newconf.F
 	${FC} ${FFLAGS} ${CPPFLAGS} newconf.F