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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

# User Rev Content
1 gezelter 747 #####################################################
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 gezelter 826 # MODDIRFLAG
50     MODDIRFLAG=@MODDIRFLAG@
51    
52 gezelter 747 # 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 gezelter 840 # C++ template flags
99     OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@
100    
101     # C++ namespace flags
102     EXTRA_CC_FLAG=@EXTRA_CC_FLAG@
103    
104 gezelter 747 # Preprocessor flag for fortran
105     PREPFLAG=@PREPFLAG@
106    
107     # Preprocessor define flag for fortran
108     PREPDEFFLAG=@PREPDEFFLAG@
109    
110     # Fortran flags
111 gezelter 785 FFLAGS_C=@FFLAGS@
112 gezelter 747
113 gezelter 785 # Fortran90 flags
114     F90FLAGS_C=@F90FLAGS@
115    
116 gezelter 747 # 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 $(SPRNG_INC)
127 gezelter 940 MPI_INCLUDES= -I$(MPI_INC)
128 chuckv 858 F90_INCLUDES= -I/usr/local/include
129 gezelter 747
130     CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP)
131 gezelter 840 CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP)
132 gezelter 747 FFLAGS=$(PREPFLAG) $(FFLAGS_C)
133 chuckv 858 F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES)
134 gezelter 747 DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES)
135    
136     MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE)
137     MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE)
138 gezelter 785 MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES)
139 gezelter 747
140 gezelter 829 SRC_DIR := ..
141 gezelter 747
142     # Then do the compile rules:
143    
144     obj/%.o: %.F90
145 gezelter 785 cd obj; $(F90) $(F90FLAGS) -c $(SRC_DIR)/$<
146 gezelter 747
147     MPIobj/%.o: %.F90
148 gezelter 785 cd MPIobj; $(F90) $(MPI_F90FLAGS) -c $(SRC_DIR)/$<
149 gezelter 747
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 gezelter 1097 $(DIR)/MatVec3.c \
167 gezelter 747 $(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 mmeineke 804 $(DIR)/DumpReader.cpp \
178 gezelter 747 $(DIR)/Exclude.cpp \
179     $(DIR)/InitializeFromFile.cpp \
180     $(DIR)/LJFF.cpp \
181     $(DIR)/EAM_FF.cpp \
182 chrisfen 999 $(DIR)/WATER.cpp \
183 gezelter 1097 $(DIR)/RigidBody.cpp \
184 gezelter 747 $(DIR)/SimInfo.cpp \
185     $(DIR)/SimSetup.cpp \
186     $(DIR)/StatWriter.cpp \
187 gezelter 1097 $(DIR)/StuntDouble.cpp \
188 gezelter 747 $(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 gezelter 761 $(DIR)/NPTf.cpp \
199     $(DIR)/NPTi.cpp \
200 mmeineke 812 $(DIR)/NPTxyz.cpp \
201 gezelter 761 $(DIR)/NVT.cpp \
202 gezelter 747 $(DIR)/SimState.cpp \
203     $(DIR)/ZConstraint.cpp \
204     $(DIR)/ZConsWriter.cpp \
205 mmeineke 887 $(DIR)/mdProfile.cpp \
206 gezelter 940 $(DIR)/GenericData.cpp \
207 tim 1031 $(DIR)/mpiSimulation.cpp \
208 tim 1032 $(DIR)/Utility.cpp \
209 tim 1064 $(DIR)/OOPSEMinimizer.cpp \
210     $(DIR)/CGFamilyMinimizer.cpp \
211     $(DIR)/PRCG.cpp \
212 tim 1074 $(DIR)/SDMinimizer.cpp \
213 tim 1118 $(DIR)/ZConsReader.cpp \
214     $(DIR)/AtomVisitor.cpp \
215     $(DIR)/CompositeVisitor.cpp \
216     $(DIR)/OtherVisitor.cpp \
217     $(DIR)/RigidBodyVisitor.cpp \
218 chrisfen 1180 $(DIR)/ZconsVisitor.cpp \
219     $(DIR)/Restraints.cpp
220 gezelter 747
221     F90_FILES= \
222     $(DIR)/definitions_module.F90 \
223     $(DIR)/status_module.F90 \
224     $(DIR)/atype_module.F90 \
225 gezelter 1150 $(DIR)/switch_module.F90 \
226 gezelter 747 $(DIR)/calc_dipole_dipole.F90 \
227 gezelter 940 $(DIR)/calc_charge_charge.F90 \
228 gezelter 747 $(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 chuckv 858 $(DIR)/notifyCutoffs.F90 \
241 gezelter 940 $(DIR)/timing.F90 \
242     $(DIR)/oopseMPI_module.F90
243 gezelter 747
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 gezelter 940 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 gezelter 747 obj/do_Forces$(O): ./do_Forces.F90 \
390     obj/definitions_module$(O) \
391     obj/atype_module$(O) \
392 gezelter 1150 obj/switch_module$(O) \
393 gezelter 747 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$(O)
420    
421 mmeineke 891 obj/timing$(O): ./timing.F90 \
422     obj/do_Forces$(O)
423 gezelter 747
424    
425    
426     #MPI dependencies:
427    
428     MPIobj/definitions_module$(O): ./definitions_module.F90
429    
430     MPIobj/vector_class$(O): ./vector_class.F90
431    
432     MPIobj/status_module$(O): ./status_module.F90
433    
434 chuckv 858 MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90
435 gezelter 747
436 chuckv 858 MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \
437     MPIobj/oopseMPI_module$(O)
438    
439 gezelter 747 MPIobj/force_globals$(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$(O)
506    
507 gezelter 940 MPIobj/calc_charge_charge$(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 gezelter 747 MPIobj/do_Forces$(O): ./do_Forces.F90 \
516     MPIobj/definitions_module$(O) \
517     MPIobj/mpiSimulation_module$(O) \
518     MPIobj/atype_module$(O) \
519 gezelter 1150 MPIobj/switch_module$(O) \
520 gezelter 747 MPIobj/simulation_module$(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$(O)
548    
549 mmeineke 891 MPIobj/timing$(O): ./timing.F90 \
550     MPIobj/do_Forces$(O) \
551     MPIobj/mpiSimulation_module$(O)