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root/group/trunk/OOPSE/libmdtools/Makefile.in
Revision: 1180
Committed: Thu May 20 20:24:07 2004 UTC (20 years, 1 month ago) by chrisfen
File size: 12903 byte(s)
Log Message:
Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration.  By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files.  Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.

File Contents

# Content
1 #####################################################
2 # Makefile for libmdtools (bundled with OOPSE) #
3 #####################################################
4 # You should not change anything here. #
5 #####################################################
6
7 # No make rules by default
8 .SUFFIXES : .c .cpp .F90 .hpp .h $(O)
9
10 # Extension of object files
11 O=@OBJEXT@
12
13 # Extension of executables
14 EXE=@EXEEXT@
15
16 # Bourn shell
17 SHELL=/bin/sh
18
19 # Path prefix for installation links
20 PREFIX=@prefix@
21
22 # List of subdirectories
23 SUBDIRS=@SUBDIRS@
24
25 # Location of the oopse home
26 OOPSE_HOME=@OOPSE_HOME@
27
28 FORCE_PARAM_DIR=@OOPSE_HOME@/share/forceFields/
29 SAMPLE_SIM_DIR=@OOPSE_HOME@/share/samples/
30
31 # SPRNG library path
32 SPRNG_LIBDIR=@SPRNG_LIBDIR@
33
34 # SPRNG library
35 SPRNG_LIB=@SPRNG_LIB@
36
37 # SPRNG include path
38 SPRNG_INC=@SPRNG_INC@
39
40 # MPICH library path
41 MPI_LIBDIR=@MPI_LIBDIR@
42
43 # MPICH library
44 MPI_LIB=@MPI_LIB@
45
46 # MPICH include path
47 MPI_INC=@MPI_INC@
48
49 # MODDIRFLAG
50 MODDIRFLAG=@MODDIRFLAG@
51
52 # Compiler dependent Fortran module
53 FLIBS_EXTRA = @F90LIBS@
54
55 # Location of yacc (or its substitution)
56 YACC=@YACC@
57
58 #location of lex
59 LEX=@LEX@
60
61 # C compiler
62 CC=@CC@
63
64 # C++ compiler
65
66 CXX=@CXX@
67
68 # F90 compiler
69 F90=@F90@
70
71 # ar
72 AR=@AR@
73
74 # ranlib
75 RANLIB=@RANLIB@
76
77 # rm
78 RM=rm -f
79
80 # soft link
81 LN_S=@LN_S@
82
83 # BSD install
84 INSTALL=@INSTALL@
85 INSTALL_PROGRAM=@INSTALL_PROGRAM@
86 INSTALL_DATA=@INSTALL_DATA@
87 MKINSTALLDIRS=@MKINSTALLDIRS@
88
89 # CPP flags
90 CPPFLAGS=@CPPFLAGS@
91
92 # C flags
93 CFLAGS_C=@CFLAGS@
94
95 # C++ flags
96 CXXFLAGS_C=@CXXFLAGS@
97
98 # C++ template flags
99 OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@
100
101 # C++ namespace flags
102 EXTRA_CC_FLAG=@EXTRA_CC_FLAG@
103
104 # Preprocessor flag for fortran
105 PREPFLAG=@PREPFLAG@
106
107 # Preprocessor define flag for fortran
108 PREPDEFFLAG=@PREPDEFFLAG@
109
110 # Fortran flags
111 FFLAGS_C=@FFLAGS@
112
113 # Fortran90 flags
114 F90FLAGS_C=@F90FLAGS@
115
116 # LDFLAGS
117 LDFLAGS=@LDFLAGS@
118
119 # First do compile-time flags:
120
121 DECLARE=-DFRC_PATH="$(FORCE_PARAM_DIR)"
122 MPI_DECLARE=-DIS_MPI
123
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)
128 F90_INCLUDES= -I/usr/local/include
129
130 CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP)
131 CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP)
132 FFLAGS=$(PREPFLAG) $(FFLAGS_C)
133 F90FLAGS=$(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 := ..
141
142 # Then do the compile rules:
143
144 obj/%.o: %.F90
145 cd obj; $(F90) $(F90FLAGS) -c $(SRC_DIR)/$<
146
147 MPIobj/%.o: %.F90
148 cd MPIobj; $(F90) $(MPI_F90FLAGS) -c $(SRC_DIR)/$<
149
150 obj/%.o: %.cpp
151 cd obj; $(CXX) $(CXXFLAGS) -c $(SRC_DIR)/$<
152
153 MPIobj/%.o: %.cpp
154 cd MPIobj; $(CXX) $(MPI_CXXFLAGS) -c $(SRC_DIR)/$<
155
156 obj/%.o: %.c
157 cd obj; $(CC) $(CFLAGS) -c $(SRC_DIR)/$<
158
159 MPIobj/%.o: %.c
160 cd MPIobj; $(CC) $(MPI_CFLAGS) -c $(SRC_DIR)/$<
161
162 # Then list what we have to compile
163
164 C_FILES = \
165 $(DIR)/mpiForceField.c \
166 $(DIR)/MatVec3.c \
167 $(DIR)/fInfo.c
168
169 CXX_FILES = \
170 $(DIR)/Atom.cpp \
171 $(DIR)/Bend.cpp \
172 $(DIR)/BendExtensions.cpp \
173 $(DIR)/Bond.cpp \
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 \
191 $(DIR)/Torsion.cpp \
192 $(DIR)/TorsionExtensions.cpp \
193 $(DIR)/DUFF.cpp \
194 $(DIR)/randomSPRNG.cpp \
195 $(DIR)/fortranWrappers.cpp \
196 $(DIR)/ForceFields.cpp \
197 $(DIR)/Molecule.cpp \
198 $(DIR)/NPTf.cpp \
199 $(DIR)/NPTi.cpp \
200 $(DIR)/NPTxyz.cpp \
201 $(DIR)/NVT.cpp \
202 $(DIR)/SimState.cpp \
203 $(DIR)/ZConstraint.cpp \
204 $(DIR)/ZConsWriter.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 $(DIR)/Restraints.cpp
220
221 F90_FILES= \
222 $(DIR)/definitions_module.F90 \
223 $(DIR)/status_module.F90 \
224 $(DIR)/atype_module.F90 \
225 $(DIR)/switch_module.F90 \
226 $(DIR)/calc_dipole_dipole.F90 \
227 $(DIR)/calc_charge_charge.F90 \
228 $(DIR)/calc_reaction_field.F90 \
229 $(DIR)/calc_LJ_FF.F90 \
230 $(DIR)/calc_eam.F90 \
231 $(DIR)/calc_sticky_pair.F90 \
232 $(DIR)/do_Forces.F90 \
233 $(DIR)/vector_class.F90 \
234 $(DIR)/simulation_module.F90 \
235 $(DIR)/wrappers.F90 \
236 $(DIR)/neighborLists.F90 \
237 $(DIR)/calc_gb.F90 \
238 $(DIR)/force_globals.F90 \
239 $(DIR)/mpiSimulation_module.F90 \
240 $(DIR)/notifyCutoffs.F90 \
241 $(DIR)/timing.F90 \
242 $(DIR)/oopseMPI_module.F90
243
244 DIR:=.
245 C_SRCS := $(C_FILES)
246 CXX_SRCS := $(CXX_FILES)
247 F90_SRCS := $(F90_FILES)
248 SRCS := $(C_SRCS) $(CXX_SRCS) $(F90_SRCS)
249
250 DIR:=obj
251 C_OBJS := $(C_FILES:.c=.o)
252 CXX_OBJS := $(CXX_FILES:.cpp=.o)
253 F90_OBJS := $(F90_FILES:.F90=.o)
254 OBJS := $(C_OBJS) $(CXX_OBJS) $(F90_OBJS)
255
256 DIR:=MPIobj
257 C_MPIOBJS := $(C_FILES:.c=.o)
258 CXX_MPIOBJS := $(CXX_FILES:.cpp=.o)
259 F90_MPIOBJS := $(F90_FILES:.F90=.o)
260 MPIOBJS := $(C_MPIOBJS) $(CXX_MPIOBJS) $(F90_MPIOBJS)
261
262 LIBSUBDIRS = \
263 obj \
264 MPIobj
265
266 # Possible make targets:
267
268 all: libmdtools.a libmdtools_MPI.a
269
270 libmdtools.a: $(OBJS)
271 $(RM) $@
272 $(AR) cr $@ $(OBJS)
273 $(RANLIB) $@
274
275 libmdtools_MPI.a: $(MPIOBJS)
276 $(RM) $@
277 $(AR) cr $@ $(MPIOBJS)
278 $(RANLIB) $@
279
280 .PHONY : clean
281
282 clean : dummy
283 for i in $(LIBSUBDIRS); do \
284 (cd $$i; $(RM) *.o *.mod) || exit 1; \
285 done
286 $(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp
287
288 distclean : dummy
289 for i in $(LIBSUBDIRS); do \
290 (cd $$i; $(RM) *.o *.mod) || exit 1; \
291 done
292 $(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp
293
294 depend : Make.dep
295
296 Make.dep :
297 echo "Only C dependencies are made automagically!"
298 echo "# DO NOT DELETE THIS LINE - used by make depend" > Make.dep
299 $(CC) $(DEPFLAGS) -MM $(C_SRCS) \
300 | sed 's/\.o:/\$$(O)\ :/g' > Make.temp
301 $(CXX) $(DEPFLAGS) -MM $(CXX_SRCS) \
302 | sed 's/\.o:/\$$(O)\ :/g' >> Make.temp
303 cat Make.temp | sed 's/^[a-zA-Z0-9]/obj\/&/g' >> Make.dep
304 cat Make.temp | sed 's/^[a-zA-Z0-9]/MPIobj\/&/g' >> Make.dep
305 # ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90
306 # ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90
307 # cat Make.ftemp | sed 's/\.o:/\$$(O)\ :/g' >> Make.dep
308 $(RM) Make.ftemp Make.temp
309
310 install : dummy
311
312 links : dummy
313
314 tests : dummy
315
316 dummy :
317
318 include Make.dep
319
320 obj/definitions_module$(O): ./definitions_module.F90
321
322 obj/vector_class$(O): ./vector_class.F90
323
324 obj/status_module$(O): ./status_module.F90
325
326 obj/force_globals$(O): ./force_globals.F90 \
327 obj/definitions_module$(O)
328
329 obj/neighborLists$(O): ./neighborLists.F90 \
330 obj/definitions_module$(O)
331
332 obj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \
333 obj/definitions_module$(O) \
334 obj/simulation_module$(O) \
335 obj/force_globals$(O)
336
337 obj/calc_eam$(O): ./calc_eam.F90 \
338 obj/definitions_module$(O) \
339 obj/atype_module$(O) \
340 obj/simulation_module$(O) \
341 obj/vector_class$(O) \
342 obj/force_globals$(O) \
343 obj/status_module$(O)
344
345 obj/calc_gb$(O): ./calc_gb.F90 \
346 obj/definitions_module$(O) \
347 obj/simulation_module$(O) \
348 obj/force_globals$(O)
349
350 obj/atype_module$(O): ./atype_module.F90 \
351 obj/definitions_module$(O) \
352 obj/vector_class$(O)
353
354 obj/simulation_module$(O): ./simulation_module.F90 \
355 obj/definitions_module$(O) \
356 obj/vector_class$(O) \
357 obj/force_globals$(O) \
358 obj/atype_module$(O) \
359 obj/neighborLists$(O)
360
361 obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \
362 obj/definitions_module$(O) \
363 obj/atype_module$(O) \
364 obj/simulation_module$(O) \
365 obj/vector_class$(O) \
366 obj/force_globals$(O)
367
368 obj/calc_reaction_field$(O): ./calc_reaction_field.F90 \
369 obj/definitions_module$(O) \
370 obj/vector_class$(O) \
371 obj/atype_module$(O) \
372 obj/simulation_module$(O) \
373 obj/force_globals$(O)
374
375 obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \
376 obj/definitions_module$(O) \
377 obj/atype_module$(O) \
378 obj/simulation_module$(O) \
379 obj/force_globals$(O) \
380 obj/vector_class$(O)
381
382 obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \
383 obj/definitions_module$(O) \
384 obj/atype_module$(O) \
385 obj/simulation_module$(O) \
386 obj/force_globals$(O) \
387 obj/vector_class$(O)
388
389 obj/do_Forces$(O): ./do_Forces.F90 \
390 obj/definitions_module$(O) \
391 obj/atype_module$(O) \
392 obj/switch_module$(O) \
393 obj/simulation_module$(O) \
394 obj/neighborLists$(O) \
395 obj/calc_LJ_FF$(O) \
396 obj/calc_sticky_pair$(O) \
397 obj/calc_dipole_dipole$(O) \
398 obj/calc_reaction_field$(O) \
399 obj/calc_gb$(O) \
400 obj/force_globals$(O) \
401 obj/vector_class$(O)
402
403 obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
404 obj/definitions_module$(O) \
405 obj/atype_module$(O) \
406 obj/calc_LJ_FF$(O) \
407 obj/calc_eam$(O) \
408 obj/calc_dipole_dipole$(O) \
409 obj/calc_reaction_field$(O) \
410 obj/do_Forces$(O)
411
412 obj/wrappers$(O): ./wrappers.F90 \
413 obj/definitions_module$(O) \
414 obj/atype_module$(O) \
415 obj/simulation_module$(O) \
416 obj/calc_sticky_pair$(O) \
417 obj/calc_gb$(O) \
418 obj/do_Forces$(O) \
419 obj/notifyCutoffs$(O)
420
421 obj/timing$(O): ./timing.F90 \
422 obj/do_Forces$(O)
423
424
425
426 #MPI dependencies:
427
428 MPIobj/definitions_module$(O): ./definitions_module.F90
429
430 MPIobj/vector_class$(O): ./vector_class.F90
431
432 MPIobj/status_module$(O): ./status_module.F90
433
434 MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90
435
436 MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \
437 MPIobj/oopseMPI_module$(O)
438
439 MPIobj/force_globals$(O): ./force_globals.F90 \
440 MPIobj/mpiSimulation_module$(O) \
441 MPIobj/definitions_module$(O)
442
443 MPIobj/neighborLists$(O): ./neighborLists.F90 \
444 MPIobj/definitions_module$(O) \
445 MPIobj/mpiSimulation_module$(O)
446
447 MPIobj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \
448 MPIobj/definitions_module$(O) \
449 MPIobj/simulation_module$(O) \
450 MPIobj/mpiSimulation_module$(O) \
451 MPIobj/force_globals$(O)
452
453 MPIobj/calc_gb$(O): ./calc_gb.F90 \
454 MPIobj/definitions_module$(O) \
455 MPIobj/simulation_module$(O) \
456 MPIobj/mpiSimulation_module$(O) \
457 MPIobj/force_globals$(O)
458
459 MPIobj/calc_eam$(O): ./calc_eam.F90 \
460 MPIobj/definitions_module$(O) \
461 MPIobj/atype_module$(O) \
462 MPIobj/simulation_module$(O) \
463 MPIobj/mpiSimulation_module$(O) \
464 MPIobj/vector_class$(O) \
465 MPIobj/force_globals$(O) \
466 MPIobj/status_module$(O)
467
468 MPIobj/atype_module$(O): ./atype_module.F90 \
469 MPIobj/definitions_module$(O) \
470 MPIobj/vector_class$(O)
471
472 MPIobj/simulation_module$(O): ./simulation_module.F90 \
473 MPIobj/definitions_module$(O) \
474 MPIobj/atype_module$(O) \
475 MPIobj/vector_class$(O) \
476 MPIobj/force_globals$(O) \
477 MPIobj/mpiSimulation_module$(O) \
478 MPIobj/atype_module$(O) \
479 MPIobj/neighborLists$(O)
480
481 MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \
482 MPIobj/definitions_module$(O) \
483 MPIobj/atype_module$(O) \
484 MPIobj/simulation_module$(O) \
485 MPIobj/mpiSimulation_module$(O) \
486 MPIobj/atype_module$(O) \
487 MPIobj/vector_class$(O) \
488 MPIobj/force_globals$(O)
489
490 MPIobj/calc_reaction_field$(O): ./calc_reaction_field.F90 \
491 MPIobj/definitions_module$(O) \
492 MPIobj/atype_module$(O) \
493 MPIobj/simulation_module$(O) \
494 MPIobj/mpiSimulation_module$(O) \
495 MPIobj/vector_class$(O) \
496 MPIobj/atype_module$(O) \
497 MPIobj/force_globals$(O)
498
499 MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \
500 MPIobj/definitions_module$(O) \
501 MPIobj/atype_module$(O) \
502 MPIobj/simulation_module$(O) \
503 MPIobj/mpiSimulation_module$(O) \
504 MPIobj/force_globals$(O) \
505 MPIobj/vector_class$(O)
506
507 MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \
508 MPIobj/definitions_module$(O) \
509 MPIobj/atype_module$(O) \
510 MPIobj/simulation_module$(O) \
511 MPIobj/mpiSimulation_module$(O) \
512 MPIobj/force_globals$(O) \
513 MPIobj/vector_class$(O)
514
515 MPIobj/do_Forces$(O): ./do_Forces.F90 \
516 MPIobj/definitions_module$(O) \
517 MPIobj/mpiSimulation_module$(O) \
518 MPIobj/atype_module$(O) \
519 MPIobj/switch_module$(O) \
520 MPIobj/simulation_module$(O) \
521 MPIobj/neighborLists$(O) \
522 MPIobj/calc_LJ_FF$(O) \
523 MPIobj/calc_sticky_pair$(O) \
524 MPIobj/calc_dipole_dipole$(O) \
525 MPIobj/calc_reaction_field$(O) \
526 MPIobj/calc_gb$(O) \
527 MPIobj/force_globals$(O) \
528 MPIobj/vector_class$(O)
529
530 MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
531 MPIobj/definitions_module$(O) \
532 MPIobj/atype_module$(O) \
533 MPIobj/calc_LJ_FF$(O) \
534 MPIobj/calc_eam$(O) \
535 MPIobj/calc_dipole_dipole$(O) \
536 MPIobj/calc_reaction_field$(O) \
537 MPIobj/do_Forces$(O)
538
539 MPIobj/wrappers$(O): ./wrappers.F90 \
540 MPIobj/definitions_module$(O) \
541 MPIobj/mpiSimulation_module$(O) \
542 MPIobj/atype_module$(O) \
543 MPIobj/simulation_module$(O) \
544 MPIobj/calc_sticky_pair$(O) \
545 MPIobj/calc_gb$(O) \
546 MPIobj/do_Forces$(O) \
547 MPIobj/notifyCutoffs$(O)
548
549 MPIobj/timing$(O): ./timing.F90 \
550 MPIobj/do_Forces$(O) \
551 MPIobj/mpiSimulation_module$(O)