3e89b270fd
Notable features are the umbrella-integration based free energy estimator for eABF, and the traditional thermodynamic integration estimator now available for umbrella sampling, SMD, metadynamics. Also included are several small fixes. Below is a list of relevant commits in the Colvars repository since the last update. 321d06a 2017-10-10 Add macros to manage colvarscript commands [Giacomo Fiorin] 26c3bec 2017-10-09 Document coming availability of Lepton in LAMMPS [Giacomo Fiorin] cc8f249 2017-10-04 Clarify that SMP depends on code build [Giacomo Fiorin] 0b2ffac 2017-10-04 Summarize colvar definition options, clarify some details [Giacomo Fiorin] 28002e0 2017-10-01 Separate writing of restart file from other output (e.g. PMFs) [Giacomo Fiorin] 92f7c1d 2017-10-01 Deprecate colvarsTrajAppend [Giacomo Fiorin] 12a707f 2017-09-26 Accurate Jacobian calculation for RMSD variants [Jérôme Hénin] fe389c9 2017-09-21 Allow subtractAppliedForce with extended-L again [Jérôme Hénin] c050ce0 2017-09-18 Silence compiler warnings, remove Tabs [Giacomo Fiorin] cb41905 2017-01-11 Add base class for TI estimator in other biases than ABF [Giacomo Fiorin] a1bc676 2017-09-14 Avoid writing to unopened traj file [Jérôme Hénin] b58d8cd 2017-09-08 Function to check for overlapping groups [Jérôme Hénin] 1e5efec 2017-09-07 Check for overlapping groups in coordNum [Jérôme Hénin] 03a61a4 2017-04-06 Add UI-based estimator [fhh2626] ae43754 2017-08-17 Fix outputCenters parsing [Josh Vermaas] 1619e0e 2017-08-14 Delete static feature arrays in cvm destructor [Jérôme Hénin]
78 lines
2.1 KiB
Makefile
78 lines
2.1 KiB
Makefile
# Shared -*- makefile -*- for multiple architectures
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# # Detect settings from PYTHON package (if defined)
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# sinclude ../../src/Makefile.package.settings
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# ifeq ($(python_SYSINC),)
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# COLVARS_PYTHON_INCFLAGS =
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# else
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# COLVARS_PYTHON_INCFLAGS = -DCOLVARS_PYTHON $(python_SYSINC)
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# endif
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# Detect debug settings
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ifeq ($(COLVARS_DEBUG),)
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COLVARS_DEBUG_INCFLAGS =
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else
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COLVARS_DEBUG_INCFLAGS = -DCOLVARS_DEBUG
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endif
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COLVARS_INCFLAGS = $(COLVARS_DEBUG_INCFLAGS) $(COLVARS_PYTHON_INCFLAGS)
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.SUFFIXES:
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.SUFFIXES: .cpp .o
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COLVARS_SRCS = \
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colvaratoms.cpp \
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colvarbias_abf.cpp \
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colvarbias_alb.cpp \
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colvarbias.cpp \
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colvarbias_histogram.cpp \
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colvarbias_meta.cpp \
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colvarbias_restraint.cpp \
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colvarcomp_angles.cpp \
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colvarcomp_coordnums.cpp \
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colvarcomp.cpp \
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colvarcomp_distances.cpp \
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colvarcomp_protein.cpp \
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colvarcomp_rotations.cpp \
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colvar.cpp \
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colvardeps.cpp \
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colvargrid.cpp \
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colvarmodule.cpp \
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colvarparse.cpp \
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colvarproxy.cpp \
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colvarscript.cpp \
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colvartypes.cpp \
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colvarvalue.cpp
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LEPTON_SRCS = \
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lepton/src/CompiledExpression.cpp lepton/src/ExpressionTreeNode.cpp \
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lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp \
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lepton/src/Operation.cpp lepton/src/Parser.cpp
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LEPTON_OBJS = \
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lepton/src/CompiledExpression.o lepton/src/ExpressionTreeNode.o \
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lepton/src/ParsedExpression.o lepton/src/ExpressionProgram.o \
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lepton/src/Operation.o lepton/src/Parser.o
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COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS)
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%.o: %.cpp
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$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON -c -o $@ $<
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$(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS)
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$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS)
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Makefile.deps: $(COLVARS_SRCS)
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@echo > $@
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@for src in $^ ; do \
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obj=`basename $$src .cpp`.o ; \
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$(CXX) -MM $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON \
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-MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \
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done
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include Makefile.deps
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include Makefile.lepton.deps # Hand-generated
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