| 36 |
|
|
| 37 |
|
# SPRNG include path |
| 38 |
|
SPRNG_INC=@SPRNG_INC@ |
| 39 |
+ |
|
| 40 |
+ |
# Compile MPI code? |
| 41 |
+ |
USE_MPI=@USE_MPI@ |
| 42 |
+ |
|
| 43 |
+ |
# MPI include path |
| 44 |
+ |
MPI_INC_DIR=@MPI_INC_DIR@ |
| 45 |
|
|
| 46 |
< |
# MPICH library path |
| 47 |
< |
MPI_LIBDIR=@MPI_LIBDIR@ |
| 46 |
> |
# MPI include path |
| 47 |
> |
MPI_F90_INC=@MPI_F90_INC@ |
| 48 |
|
|
| 43 |
– |
# MPICH library |
| 44 |
– |
MPI_LIB=@MPI_LIB@ |
| 45 |
– |
|
| 46 |
– |
# MPICH include path |
| 47 |
– |
MPI_INC=@MPI_INC@ |
| 48 |
– |
|
| 49 |
– |
# MODDIRFLAG |
| 50 |
– |
MODDIRFLAG=@MODDIRFLAG@ |
| 51 |
– |
|
| 49 |
|
# Compiler dependent Fortran module |
| 50 |
|
FLIBS_EXTRA = @F90LIBS@ |
| 51 |
|
|
| 121 |
|
# include paths starting with "." are all relative to the SUBDIRS!!! |
| 122 |
|
|
| 123 |
|
INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
| 124 |
< |
MPI_INCLUDES= -I$(MPI_INC) |
| 125 |
< |
F90_INCLUDES= -I/usr/local/include |
| 124 |
> |
MPI_INCLUDES= -I$(MPI_INC_DIR) |
| 125 |
> |
MPI_F90_INCLUDES= -I$(MPI_F90_INC) |
| 126 |
|
|
| 127 |
< |
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP) |
| 128 |
< |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
| 127 |
> |
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) |
| 128 |
> |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) |
| 129 |
|
FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
| 130 |
< |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES) |
| 130 |
> |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) -I../../libBASS |
| 131 |
|
DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES) |
| 132 |
|
|
| 133 |
|
MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 134 |
|
MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 135 |
< |
MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
| 135 |
> |
MPI_F90FLAGS=$(F90FLAGS) $(MPI_F90_INCLUDES) $(PREPDEFFLAG)$(MPI_DECLARE) |
| 136 |
|
|
| 137 |
|
SRC_DIR := .. |
| 138 |
|
|
| 160 |
|
|
| 161 |
|
C_FILES = \ |
| 162 |
|
$(DIR)/mpiForceField.c \ |
| 163 |
< |
$(DIR)/MatVec3.c \ |
| 167 |
< |
$(DIR)/fInfo.c |
| 163 |
> |
$(DIR)/MatVec3.c |
| 164 |
|
|
| 165 |
|
CXX_FILES = \ |
| 166 |
|
$(DIR)/Atom.cpp \ |
| 215 |
|
$(DIR)/ZConsReader.cpp \ |
| 216 |
|
$(DIR)/ZConstraint.cpp \ |
| 217 |
|
$(DIR)/ZconsVisitor.cpp \ |
| 218 |
< |
$(DIR)/ZConsWriter.cpp |
| 218 |
> |
$(DIR)/Restraints.cpp \ |
| 219 |
> |
$(DIR)/ConstraintManager.cpp \ |
| 220 |
> |
$(DIR)/ConstraintAlgorithm.cpp \ |
| 221 |
> |
$(DIR)/Shake.cpp \ |
| 222 |
> |
$(DIR)/Rattle.cpp \ |
| 223 |
> |
$(DIR)/ShakeMin.cpp \ |
| 224 |
> |
$(DIR)/CallbackFunctor.cpp \ |
| 225 |
> |
$(DIR)/ConstraintElement.cpp \ |
| 226 |
> |
$(DIR)/ZConsWriter.cpp \ |
| 227 |
> |
$(DIR)/Vector3d.cpp \ |
| 228 |
> |
$(DIR)/Quaternion.cpp \ |
| 229 |
> |
$(DIR)/Mat3x3d.cpp \ |
| 230 |
> |
$(DIR)/Euler3.cpp \ |
| 231 |
> |
$(DIR)/Roll.cpp |
| 232 |
|
|
| 233 |
|
F90_FILES= \ |
| 234 |
|
$(DIR)/atype_module.F90 \ |
| 277 |
|
|
| 278 |
|
# Possible make targets: |
| 279 |
|
|
| 280 |
+ |
ifeq ($(USE_MPI),yes) |
| 281 |
|
all: libmdtools.a libmdtools_MPI.a |
| 282 |
+ |
else |
| 283 |
+ |
all: libmdtools.a |
| 284 |
+ |
endif |
| 285 |
+ |
|
| 286 |
|
|
| 287 |
|
libmdtools.a: $(OBJS) |
| 288 |
|
$(RM) $@ |
