--- trunk/OOPSE/libmdtools/Makefile.in	2003/09/22 21:23:25	780
+++ trunk/OOPSE/libmdtools/Makefile.in	2004/06/04 03:15:31	1234
@@ -36,19 +36,16 @@ SPRNG_INC=@SPRNG_INC@
 
 # SPRNG include path
 SPRNG_INC=@SPRNG_INC@
+ 
+# Compile MPI code?
+USE_MPI=@USE_MPI@
+  
+# MPI include path
+MPI_INC_DIR=@MPI_INC_DIR@
 
-# MPICH library path
-MPI_LIBDIR=@MPI_LIBDIR@
+# MPI include path
+MPI_F90_INC=@MPI_F90_INC@
 
-# MPICH library
-MPI_LIB=@MPI_LIB@
-
-# MPICH include path
-MPI_INC=@MPI_INC@
-
-# MPI F90 Module path
-MPI_F90_MODS=@MPI_F90_MODS@
-
 # Compiler dependent Fortran module
 FLIBS_EXTRA = @F90LIBS@
 
@@ -95,6 +92,12 @@ CXXFLAGS_C=@CXXFLAGS@
 # C++ flags
 CXXFLAGS_C=@CXXFLAGS@
 
+# C++ template flags
+OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@
+
+# C++ namespace flags
+EXTRA_CC_FLAG=@EXTRA_CC_FLAG@
+
 # Preprocessor flag for fortran
 PREPFLAG=@PREPFLAG@
 
@@ -102,8 +105,11 @@ FFLAGS_C=@F90FLAGS@
 PREPDEFFLAG=@PREPDEFFLAG@
 
 # Fortran flags
-FFLAGS_C=@F90FLAGS@
+FFLAGS_C=@FFLAGS@
 
+# Fortran90 flags
+F90FLAGS_C=@F90FLAGS@
+
 # LDFLAGS
 LDFLAGS=@LDFLAGS@
 
@@ -115,26 +121,28 @@ MPI_INCLUDES= -I$(MPI_INC) $(MPI_F90_MODS)
 # include paths starting with "." are all relative to the SUBDIRS!!!
 
 INCLUDES= -I.. -I../../libBASS $(SPRNG_INC)
-MPI_INCLUDES= -I$(MPI_INC) $(MPI_F90_MODS)
+MPI_INCLUDES= -I$(MPI_INC_DIR)
+MPI_F90_INCLUDES= -I$(MPI_F90_INC)
 
-CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP)
-CXXFLAGS=$(CXXFLAGS_C) $(INCLUDES) $(DECLARE) $(FUNCWRAP)
+CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) 
+CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE)
 FFLAGS=$(PREPFLAG) $(FFLAGS_C) 
+F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) -I../../libBASS
 DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES)
 
 MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE)
 MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE)
-MPI_FFLAGS=$(FFLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES)
+MPI_F90FLAGS=$(F90FLAGS) $(MPI_F90_INCLUDES) $(PREPDEFFLAG)$(MPI_DECLARE)
 
-SRC_DIR := $(PWD)
+SRC_DIR := ..
 
 # Then do the compile rules:
 
 obj/%.o: %.F90
-	cd obj; $(F90) $(FFLAGS) -c  $(SRC_DIR)/$<
+	cd obj; $(F90) $(F90FLAGS) -c  $(SRC_DIR)/$<
 
 MPIobj/%.o: %.F90
-	cd MPIobj; $(F90) $(MPI_FFLAGS) -c $(SRC_DIR)/$<
+	cd MPIobj; $(F90) $(MPI_F90FLAGS) -c $(SRC_DIR)/$<
 
 obj/%.o: %.cpp
 	cd obj; $(CXX) $(CXXFLAGS) -c $(SRC_DIR)/$<
@@ -152,62 +160,94 @@ C_FILES = \
 
 C_FILES = \
 	$(DIR)/mpiForceField.c \
+	$(DIR)/MatVec3.c \
 	$(DIR)/fInfo.c
 
 CXX_FILES = \
-	$(DIR)/Atom.cpp \
+        $(DIR)/Atom.cpp \
+	$(DIR)/AtomVisitor.cpp \
 	$(DIR)/Bend.cpp \
 	$(DIR)/BendExtensions.cpp \
 	$(DIR)/Bond.cpp \
 	$(DIR)/BondExtensions.cpp \
+	$(DIR)/CGFamilyMinimizer.cpp \
+	$(DIR)/CompositeVisitor.cpp \
 	$(DIR)/DirectionalAtom.cpp \
+	$(DIR)/DUFF.cpp \
+	$(DIR)/DumpReader.cpp \
 	$(DIR)/DumpWriter.cpp \
+	$(DIR)/EAM_FF.cpp \
 	$(DIR)/Exclude.cpp \
+	$(DIR)/ForceFields.cpp \
+	$(DIR)/fortranWrappers.cpp \
+	$(DIR)/GenericData.cpp \
+	$(DIR)/GhostBend.cpp \
 	$(DIR)/InitializeFromFile.cpp \
-	$(DIR)/LJFF.cpp \
-	$(DIR)/EAM_FF.cpp \
-	$(DIR)/SimInfo.cpp \
-	$(DIR)/SimSetup.cpp \
-	$(DIR)/StatWriter.cpp \
 	$(DIR)/Integrator.cpp \
-	$(DIR)/Thermo.cpp \
-	$(DIR)/GhostBend.cpp \
-	$(DIR)/Torsion.cpp \
-	$(DIR)/TorsionExtensions.cpp \
-	$(DIR)/DUFF.cpp \
-	$(DIR)/randomSPRNG.cpp \
-	$(DIR)/fortranWrappers.cpp \
-	$(DIR)/ForceFields.cpp \
-	$(DIR)/mpiSimulation.cpp \
+	$(DIR)/LJFF.cpp \
+	$(DIR)/mdProfile.cpp \
 	$(DIR)/Molecule.cpp \
+	$(DIR)/mpiSimulation.cpp \
+	$(DIR)/NPT.cpp \
 	$(DIR)/NPTf.cpp \
 	$(DIR)/NPTi.cpp \
-	$(DIR)/NPTxym.cpp \
-	$(DIR)/NPTzm.cpp \
+	$(DIR)/NPTxyz.cpp \
 	$(DIR)/NVT.cpp \
+	$(DIR)/OOPSEMinimizer.cpp \
+	$(DIR)/OtherVisitor.cpp \
+	$(DIR)/PRCG.cpp \
+	$(DIR)/randomSPRNG.cpp \
+	$(DIR)/Restraints.cpp \
+	$(DIR)/RigidBody.cpp \
+	$(DIR)/RigidBodyVisitor.cpp \
+	$(DIR)/SDMinimizer.cpp \
+	$(DIR)/SimInfo.cpp \
+	$(DIR)/SimSetup.cpp \
 	$(DIR)/SimState.cpp \
+	$(DIR)/SkipList.cpp \
+	$(DIR)/StatWriter.cpp \
+	$(DIR)/StreamTokenizer.cpp \
+	$(DIR)/StuntDouble.cpp \
+	$(DIR)/Thermo.cpp \
+	$(DIR)/Torsion.cpp \
+	$(DIR)/TorsionExtensions.cpp \
+	$(DIR)/Utility.cpp \
+	$(DIR)/WATER.cpp \
+	$(DIR)/ZConsReader.cpp \
 	$(DIR)/ZConstraint.cpp \
-	$(DIR)/ZConsWriter.cpp \
-	$(DIR)/GenericData.cpp
+	$(DIR)/ZconsVisitor.cpp \
+	$(DIR)/Restraints.cpp	\
+	$(DIR)/ConstraintManager.cpp \
+	$(DIR)/ConstraintAlgorithm.cpp \
+	$(DIR)/Shake.cpp \
+	$(DIR)/Rattle.cpp \
+	$(DIR)/ShakeMin.cpp \
+	$(DIR)/CallbackFunctor.cpp \
+	$(DIR)/ConstraintElement.cpp \
+	$(DIR)/ZConsWriter.cpp
 
 F90_FILES= \
-	$(DIR)/definitions_module.F90 \
-	$(DIR)/status_module.F90 \
-	$(DIR)/atype_module.F90 \
+        $(DIR)/atype_module.F90 \
+	$(DIR)/calc_charge_charge.F90 \
 	$(DIR)/calc_dipole_dipole.F90 \
-	$(DIR)/calc_reaction_field.F90 \
-	$(DIR)/calc_LJ_FF.F90 \
 	$(DIR)/calc_eam.F90 \
+	$(DIR)/calc_gb.F90 \
+	$(DIR)/calc_LJ_FF.F90 \
+	$(DIR)/calc_reaction_field.F90 \
 	$(DIR)/calc_sticky_pair.F90 \
+	$(DIR)/definitions_module.F90 \
 	$(DIR)/do_Forces.F90 \
-	$(DIR)/vector_class.F90 \
-	$(DIR)/simulation_module.F90 \
-	$(DIR)/wrappers.F90 \
-	$(DIR)/neighborLists.F90 \
-	$(DIR)/calc_gb.F90 \
 	$(DIR)/force_globals.F90 \
 	$(DIR)/mpiSimulation_module.F90 \
-	$(DIR)/notifyCutoffs.F90
+	$(DIR)/neighborLists.F90 \
+	$(DIR)/notifyCutoffs.F90 \
+	$(DIR)/oopseMPI_module.F90 \
+	$(DIR)/simulation_module.F90 \
+	$(DIR)/status_module.F90 \
+	$(DIR)/switch_module.F90 \
+	$(DIR)/timing.F90 \
+	$(DIR)/vector_class.F90 \
+	$(DIR)/wrappers.F90
 
 DIR:=.
 C_SRCS   :=     $(C_FILES)
@@ -233,8 +273,13 @@ all: libmdtools.a libmdtools_MPI.a
 
 # Possible make targets:
 
+ifeq ($(USE_MPI),yes)
 all: libmdtools.a libmdtools_MPI.a
+else
+all: libmdtools.a
+endif
 
+
 libmdtools.a: $(OBJS)
 	$(RM) $@
 	$(AR) cr $@ $(OBJS)
@@ -324,11 +369,13 @@ obj/simulation_module$(O): ./simulation_module.F90 \
 	obj/vector_class$(O) \
 	obj/force_globals$(O) \
 	obj/atype_module$(O) \
+	obj/switch_module$(O) \
 	obj/neighborLists$(O)
 
 obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \
 	obj/definitions_module$(O) \
 	obj/atype_module$(O) \
+	obj/switch_module$(O) \
 	obj/simulation_module$(O) \
 	obj/vector_class$(O) \
 	obj/force_globals$(O)
@@ -338,6 +385,7 @@ obj/calc_reaction_field$(O): ./calc_reaction_field.F90
 	obj/vector_class$(O) \
 	obj/atype_module$(O) \
 	obj/simulation_module$(O) \
+	obj/status_module$(O) \
 	obj/force_globals$(O)
 
 obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \
@@ -345,11 +393,21 @@ obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \
 	obj/atype_module$(O) \
 	obj/simulation_module$(O) \
 	obj/force_globals$(O) \
+	obj/status_module$(O) \
 	obj/vector_class$(O)
 
+obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \
+	obj/definitions_module$(O) \
+	obj/atype_module$(O) \
+	obj/simulation_module$(O) \
+	obj/force_globals$(O) \
+	obj/status_module$(O) \
+	obj/vector_class$(O)
+
 obj/do_Forces$(O): ./do_Forces.F90 \
 	obj/definitions_module$(O) \
 	obj/atype_module$(O) \
+	obj/switch_module$(O) \
 	obj/simulation_module$(O) \
 	obj/neighborLists$(O) \
 	obj/calc_LJ_FF$(O) \
@@ -358,6 +416,7 @@ obj/do_Forces$(O): ./do_Forces.F90 \
 	obj/calc_reaction_field$(O) \
 	obj/calc_gb$(O) \
 	obj/force_globals$(O) \
+	obj/status_module$(O) \
 	obj/vector_class$(O)
 
 obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
@@ -367,6 +426,7 @@ obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
 	obj/calc_eam$(O) \
 	obj/calc_dipole_dipole$(O) \
 	obj/calc_reaction_field$(O) \
+	obj/switch_module$(O) \
 	obj/do_Forces$(O) 
 
 obj/wrappers$(O): ./wrappers.F90 \
@@ -378,11 +438,11 @@ obj/wrappers$(O): ./wrappers.F90 \
 	obj/do_Forces$(O) \
 	obj/notifyCutoffs$(O) 
 
+obj/timing$(O): ./timing.F90 \
+	obj/do_Forces$(O)
 
 
 
-
-
 #MPI dependencies:
 
 MPIobj/definitions_module$(O): ./definitions_module.F90
@@ -391,7 +451,10 @@ MPIobj/mpiSimulation_module$(O): ./mpiSimulation_modul
 
 MPIobj/status_module$(O): ./status_module.F90
 
-MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90
+MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90
+
+MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \
+	MPIobj/oopseMPI_module$(O)
 
 MPIobj/force_globals$(O): ./force_globals.F90 \
 	MPIobj/mpiSimulation_module$(O) \
@@ -433,11 +496,13 @@ MPIobj/simulation_module$(O): ./simulation_module.F90 
 	MPIobj/force_globals$(O) \
 	MPIobj/mpiSimulation_module$(O) \
 	MPIobj/atype_module$(O) \
+	MPIobj/switch_module$(O) \
 	MPIobj/neighborLists$(O)
 
 MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \
 	MPIobj/definitions_module$(O) \
 	MPIobj/atype_module$(O) \
+	MPIobj/switch_module$(O) \
 	MPIobj/simulation_module$(O) \
 	MPIobj/mpiSimulation_module$(O) \
 	MPIobj/atype_module$(O) \
@@ -451,6 +516,7 @@ MPIobj/calc_reaction_field$(O): ./calc_reaction_field.
 	MPIobj/mpiSimulation_module$(O) \
 	MPIobj/vector_class$(O) \
 	MPIobj/atype_module$(O) \
+	MPIobj/status_module$(O) \
 	MPIobj/force_globals$(O)
 
 MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \
@@ -459,12 +525,23 @@ MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F9
 	MPIobj/simulation_module$(O) \
 	MPIobj/mpiSimulation_module$(O) \
 	MPIobj/force_globals$(O) \
+	MPIobj/status_module$(O) \
 	MPIobj/vector_class$(O)
 
+MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \
+	MPIobj/definitions_module$(O) \
+	MPIobj/atype_module$(O) \
+	MPIobj/simulation_module$(O) \
+	MPIobj/mpiSimulation_module$(O) \
+	MPIobj/force_globals$(O) \
+	MPIobj/status_module$(O) \
+	MPIobj/vector_class$(O)
+
 MPIobj/do_Forces$(O): ./do_Forces.F90 \
 	MPIobj/definitions_module$(O) \
 	MPIobj/mpiSimulation_module$(O) \
 	MPIobj/atype_module$(O) \
+	MPIobj/switch_module$(O) \
 	MPIobj/simulation_module$(O) \
 	MPIobj/neighborLists$(O) \
 	MPIobj/calc_LJ_FF$(O) \
@@ -473,6 +550,7 @@ MPIobj/do_Forces$(O): ./do_Forces.F90 \
 	MPIobj/calc_reaction_field$(O) \
 	MPIobj/calc_gb$(O) \
 	MPIobj/force_globals$(O) \
+	MPIobj/status_module$(O) \
 	MPIobj/vector_class$(O)
 
 MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
@@ -482,6 +560,7 @@ MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \
 	MPIobj/calc_eam$(O) \
 	MPIobj/calc_dipole_dipole$(O) \
 	MPIobj/calc_reaction_field$(O) \
+	MPIobj/switch_module$(O) \
 	MPIobj/do_Forces$(O) 
 
 MPIobj/wrappers$(O): ./wrappers.F90 \
@@ -494,3 +573,6 @@ MPIobj/wrappers$(O): ./wrappers.F90 \
 	MPIobj/do_Forces$(O) \
 	MPIobj/notifyCutoffs$(O)  
 
+MPIobj/timing$(O): ./timing.F90 \
+	MPIobj/do_Forces$(O) \
+	MPIobj/mpiSimulation_module$(O)