| 46 |
|
# MPICH include path |
| 47 |
|
MPI_INC=@MPI_INC@ |
| 48 |
|
|
| 49 |
< |
# MPI F90 Module path |
| 50 |
< |
MPI_F90_MODS=@MPI_F90_MODS@ |
| 49 |
> |
# MODDIRFLAG |
| 50 |
> |
MODDIRFLAG=@MODDIRFLAG@ |
| 51 |
|
|
| 52 |
|
# Compiler dependent Fortran module |
| 53 |
|
FLIBS_EXTRA = @F90LIBS@ |
| 95 |
|
# C++ flags |
| 96 |
|
CXXFLAGS_C=@CXXFLAGS@ |
| 97 |
|
|
| 98 |
+ |
# C++ template flags |
| 99 |
+ |
OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@ |
| 100 |
+ |
|
| 101 |
+ |
# C++ namespace flags |
| 102 |
+ |
EXTRA_CC_FLAG=@EXTRA_CC_FLAG@ |
| 103 |
+ |
|
| 104 |
|
# Preprocessor flag for fortran |
| 105 |
|
PREPFLAG=@PREPFLAG@ |
| 106 |
|
|
| 124 |
|
# include paths starting with "." are all relative to the SUBDIRS!!! |
| 125 |
|
|
| 126 |
|
INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
| 127 |
< |
MPI_INCLUDES= -I$(MPI_INC) $(MPI_F90_MODS) |
| 127 |
> |
MPI_INCLUDES= -I$(MPI_INC) |
| 128 |
> |
F90_INCLUDES= -I/usr/local/include |
| 129 |
|
|
| 130 |
|
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP) |
| 131 |
< |
CXXFLAGS=$(CXXFLAGS_C) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
| 131 |
> |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
| 132 |
|
FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
| 133 |
< |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) |
| 133 |
> |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES) |
| 134 |
|
DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES) |
| 135 |
|
|
| 136 |
|
MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 137 |
|
MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 138 |
|
MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
| 139 |
|
|
| 140 |
< |
SRC_DIR := $(PWD) |
| 140 |
> |
SRC_DIR := .. |
| 141 |
|
|
| 142 |
|
# Then do the compile rules: |
| 143 |
|
|
| 163 |
|
|
| 164 |
|
C_FILES = \ |
| 165 |
|
$(DIR)/mpiForceField.c \ |
| 166 |
+ |
$(DIR)/MatVec3.c \ |
| 167 |
|
$(DIR)/fInfo.c |
| 168 |
|
|
| 169 |
|
CXX_FILES = \ |
| 174 |
|
$(DIR)/BondExtensions.cpp \ |
| 175 |
|
$(DIR)/DirectionalAtom.cpp \ |
| 176 |
|
$(DIR)/DumpWriter.cpp \ |
| 177 |
+ |
$(DIR)/DumpReader.cpp \ |
| 178 |
|
$(DIR)/Exclude.cpp \ |
| 179 |
|
$(DIR)/InitializeFromFile.cpp \ |
| 180 |
|
$(DIR)/LJFF.cpp \ |
| 181 |
|
$(DIR)/EAM_FF.cpp \ |
| 182 |
+ |
$(DIR)/WATER.cpp \ |
| 183 |
+ |
$(DIR)/RigidBody.cpp \ |
| 184 |
|
$(DIR)/SimInfo.cpp \ |
| 185 |
|
$(DIR)/SimSetup.cpp \ |
| 186 |
|
$(DIR)/StatWriter.cpp \ |
| 187 |
+ |
$(DIR)/StuntDouble.cpp \ |
| 188 |
|
$(DIR)/Integrator.cpp \ |
| 189 |
|
$(DIR)/Thermo.cpp \ |
| 190 |
|
$(DIR)/GhostBend.cpp \ |
| 194 |
|
$(DIR)/randomSPRNG.cpp \ |
| 195 |
|
$(DIR)/fortranWrappers.cpp \ |
| 196 |
|
$(DIR)/ForceFields.cpp \ |
| 185 |
– |
$(DIR)/mpiSimulation.cpp \ |
| 197 |
|
$(DIR)/Molecule.cpp \ |
| 198 |
|
$(DIR)/NPTf.cpp \ |
| 199 |
|
$(DIR)/NPTi.cpp \ |
| 200 |
< |
$(DIR)/NPTxym.cpp \ |
| 190 |
< |
$(DIR)/NPTzm.cpp \ |
| 200 |
> |
$(DIR)/NPTxyz.cpp \ |
| 201 |
|
$(DIR)/NVT.cpp \ |
| 202 |
|
$(DIR)/SimState.cpp \ |
| 203 |
|
$(DIR)/ZConstraint.cpp \ |
| 204 |
|
$(DIR)/ZConsWriter.cpp \ |
| 205 |
< |
$(DIR)/GenericData.cpp |
| 205 |
> |
$(DIR)/mdProfile.cpp \ |
| 206 |
> |
$(DIR)/GenericData.cpp \ |
| 207 |
> |
$(DIR)/mpiSimulation.cpp \ |
| 208 |
> |
$(DIR)/Utility.cpp \ |
| 209 |
> |
$(DIR)/OOPSEMinimizer.cpp \ |
| 210 |
> |
$(DIR)/CGFamilyMinimizer.cpp \ |
| 211 |
> |
$(DIR)/PRCG.cpp \ |
| 212 |
> |
$(DIR)/SDMinimizer.cpp \ |
| 213 |
> |
$(DIR)/ZConsReader.cpp \ |
| 214 |
> |
$(DIR)/AtomVisitor.cpp \ |
| 215 |
> |
$(DIR)/CompositeVisitor.cpp \ |
| 216 |
> |
$(DIR)/OtherVisitor.cpp \ |
| 217 |
> |
$(DIR)/RigidBodyVisitor.cpp \ |
| 218 |
> |
$(DIR)/ZconsVisitor.cpp |
| 219 |
|
|
| 220 |
+ |
|
| 221 |
|
F90_FILES= \ |
| 222 |
|
$(DIR)/definitions_module.F90 \ |
| 223 |
|
$(DIR)/status_module.F90 \ |
| 224 |
|
$(DIR)/atype_module.F90 \ |
| 225 |
|
$(DIR)/calc_dipole_dipole.F90 \ |
| 226 |
+ |
$(DIR)/calc_charge_charge.F90 \ |
| 227 |
|
$(DIR)/calc_reaction_field.F90 \ |
| 228 |
|
$(DIR)/calc_LJ_FF.F90 \ |
| 229 |
|
$(DIR)/calc_eam.F90 \ |
| 236 |
|
$(DIR)/calc_gb.F90 \ |
| 237 |
|
$(DIR)/force_globals.F90 \ |
| 238 |
|
$(DIR)/mpiSimulation_module.F90 \ |
| 239 |
< |
$(DIR)/notifyCutoffs.F90 |
| 239 |
> |
$(DIR)/notifyCutoffs.F90 \ |
| 240 |
> |
$(DIR)/timing.F90 \ |
| 241 |
> |
$(DIR)/oopseMPI_module.F90 |
| 242 |
|
|
| 243 |
|
DIR:=. |
| 244 |
|
C_SRCS := $(C_FILES) |
| 378 |
|
obj/force_globals$(O) \ |
| 379 |
|
obj/vector_class$(O) |
| 380 |
|
|
| 381 |
+ |
obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 382 |
+ |
obj/definitions_module$(O) \ |
| 383 |
+ |
obj/atype_module$(O) \ |
| 384 |
+ |
obj/simulation_module$(O) \ |
| 385 |
+ |
obj/force_globals$(O) \ |
| 386 |
+ |
obj/vector_class$(O) |
| 387 |
+ |
|
| 388 |
|
obj/do_Forces$(O): ./do_Forces.F90 \ |
| 389 |
|
obj/definitions_module$(O) \ |
| 390 |
|
obj/atype_module$(O) \ |
| 416 |
|
obj/do_Forces$(O) \ |
| 417 |
|
obj/notifyCutoffs$(O) |
| 418 |
|
|
| 419 |
< |
|
| 420 |
< |
|
| 419 |
> |
obj/timing$(O): ./timing.F90 \ |
| 420 |
> |
obj/do_Forces$(O) |
| 421 |
|
|
| 422 |
|
|
| 423 |
|
|
| 429 |
|
|
| 430 |
|
MPIobj/status_module$(O): ./status_module.F90 |
| 431 |
|
|
| 432 |
< |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
| 432 |
> |
MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90 |
| 433 |
|
|
| 434 |
+ |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \ |
| 435 |
+ |
MPIobj/oopseMPI_module$(O) |
| 436 |
+ |
|
| 437 |
|
MPIobj/force_globals$(O): ./force_globals.F90 \ |
| 438 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 439 |
|
MPIobj/definitions_module$(O) |
| 502 |
|
MPIobj/force_globals$(O) \ |
| 503 |
|
MPIobj/vector_class$(O) |
| 504 |
|
|
| 505 |
+ |
MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 506 |
+ |
MPIobj/definitions_module$(O) \ |
| 507 |
+ |
MPIobj/atype_module$(O) \ |
| 508 |
+ |
MPIobj/simulation_module$(O) \ |
| 509 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
| 510 |
+ |
MPIobj/force_globals$(O) \ |
| 511 |
+ |
MPIobj/vector_class$(O) |
| 512 |
+ |
|
| 513 |
|
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
| 514 |
|
MPIobj/definitions_module$(O) \ |
| 515 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 543 |
|
MPIobj/do_Forces$(O) \ |
| 544 |
|
MPIobj/notifyCutoffs$(O) |
| 545 |
|
|
| 546 |
+ |
MPIobj/timing$(O): ./timing.F90 \ |
| 547 |
+ |
MPIobj/do_Forces$(O) \ |
| 548 |
+ |
MPIobj/mpiSimulation_module$(O) |
