source: src/Fragmentation/Makefile.am@ e9f307

Candidate_v1.7.0 stable
Last change on this file since e9f307 was 999eaf, checked in by Frederik Heber <frederik.heber@…>, 5 years ago

Added EvaluateStabilityAction to estimate a molecule's stability.

  • removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
  • outputs a CSV file with entries per bond.
  • extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
  • DOCU: Added subsection on this action to section homology.
  • TEST: Added regression test case.
  • Property mode set to 100644
File size: 6.4 KB
RevLine 
[a9b86d]1# PLEASE adhere to the alphabetical ordering in this Makefile!
2# Also indentation by a single tab
3
4FRAGMENTATIONSOURCE = \
[999eaf]5 Fragmentation/Evaluation/StabilityEvaluator.cpp \
[d9dbef]6 Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp \
[ca8bea]7 Fragmentation/Exporters/ExportGraph_ToFiles.cpp \
[786d28]8 Fragmentation/Exporters/ExportGraph_ToJobs.cpp \
[ca8bea]9 Fragmentation/Exporters/ExportGraph.cpp \
[c3df23]10 Fragmentation/Exporters/HydrogenPool.cpp \
[bac32f]11 Fragmentation/Exporters/SaturatedBond.cpp \
[7d5fcd]12 Fragmentation/Exporters/SaturatedFragment.cpp \
[a1d1dd]13 Fragmentation/Exporters/SaturationDistanceMaximizer.cpp \
[f54930]14 Fragmentation/Exporters/SphericalPointDistribution.cpp \
[6393ff]15 Fragmentation/Exporters/SphericalPointDistribution_getConnections.cpp \
[f54930]16 Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp \
[d713ce]17 Fragmentation/Homology/AtomFragmentsMap.cpp \
[8387e0]18 Fragmentation/Homology/FragmentEdge.cpp \
19 Fragmentation/Homology/FragmentNode.cpp \
[4694df]20 Fragmentation/Homology/HomologyContainer.cpp \
[7b6b21f]21 Fragmentation/Homology/HomologyGraph.cpp \
[730d7a]22 Fragmentation/AdaptivityMap.cpp \
[212c179]23 Fragmentation/BondsPerShortestPath.cpp \
[a9b86d]24 Fragmentation/EnergyMatrix.cpp \
25 Fragmentation/ForceMatrix.cpp \
[246e13]26 Fragmentation/Fragmentation.cpp \
[d9a032]27 Fragmentation/fragmentation_helpers.cpp \
[dadc74]28 Fragmentation/Graph.cpp \
[a9b86d]29 Fragmentation/helpers.cpp \
30 Fragmentation/HessianMatrix.cpp \
[0331ee]31 Fragmentation/Interfragmenter.cpp \
[f0674a]32 Fragmentation/KeySet.cpp \
[a03d25]33 Fragmentation/MatrixContainer.cpp \
[f67817f]34 Fragmentation/PowerSetGenerator.cpp \
[dcbb5d]35 Fragmentation/SortIndex.cpp \
[a03d25]36 Fragmentation/UniqueFragments.cpp
[a9b86d]37
38FRAGMENTATIONHEADER = \
[999eaf]39 Fragmentation/Evaluation/StabilityEvaluator.hpp \
[d9dbef]40 Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp \
[ca8bea]41 Fragmentation/Exporters/ExportGraph_ToFiles.hpp \
[786d28]42 Fragmentation/Exporters/ExportGraph_ToJobs.hpp \
[ca8bea]43 Fragmentation/Exporters/ExportGraph.hpp \
[c3df23]44 Fragmentation/Exporters/HydrogenPool.hpp \
[bac32f]45 Fragmentation/Exporters/SaturatedBond.hpp \
[7d5fcd]46 Fragmentation/Exporters/SaturatedFragment.hpp \
[a1d1dd]47 Fragmentation/Exporters/SaturationDistanceMaximizer.hpp \
[e895f7]48 Fragmentation/Exporters/SphericalPointDistribution.hpp \
[d713ce]49 Fragmentation/Homology/AtomFragmentsMap.hpp \
[8387e0]50 Fragmentation/Homology/FragmentEdge.hpp \
51 Fragmentation/Homology/FragmentNode.hpp \
[4694df]52 Fragmentation/Homology/HomologyContainer.hpp \
[7b6b21f]53 Fragmentation/Homology/HomologyGraph.hpp \
[730d7a]54 Fragmentation/AdaptivityMap.hpp \
[f96874]55 Fragmentation/AtomMask.hpp \
[212c179]56 Fragmentation/BondsPerShortestPath.hpp \
[a9b86d]57 Fragmentation/defs.hpp \
[041a79]58 Fragmentation/EdgesPerFragment.hpp \
[a9b86d]59 Fragmentation/EnergyMatrix.hpp \
60 Fragmentation/ForceMatrix.hpp \
[246e13]61 Fragmentation/Fragmentation.hpp \
[f67817f]62 Fragmentation/fragmentation_helpers.hpp \
[dadc74]63 Fragmentation/Graph.hpp \
64 Fragmentation/helpers.cpp \
[a9b86d]65 Fragmentation/helpers.hpp \
66 Fragmentation/HessianMatrix.hpp \
[262ecc]67 Fragmentation/HydrogenSaturation_enum.hpp \
[0331ee]68 Fragmentation/Interfragmenter.hpp \
[f0674a]69 Fragmentation/KeySet.hpp \
[a03d25]70 Fragmentation/MatrixContainer.hpp \
[f96874]71 Fragmentation/Mask.hpp \
72 Fragmentation/MoleculeMask.hpp \
[f67817f]73 Fragmentation/PowerSetGenerator.hpp \
[dcbb5d]74 Fragmentation/SortIndex.hpp \
[a03d25]75 Fragmentation/UniqueFragments.hpp
[a9b86d]76
[fbf143]77lib_LTLIBRARIES += \
78 libMolecuilderFragmentation_KeysetsContainer.la
[fe0355]79noinst_LTLIBRARIES += \
80 libMolecuilderFragmentation.la \
81 libMolecuilderFragmentation_getFromKeyset.la \
82 libMolecuilderFragmentation_getFromKeysetStub.la
[214240]83libMolecuilderFragmentation_la_includedir = $(includedir)/MoleCuilder/
84libMolecuilderFragmentation_KeysetsContainer_la_includedir = $(includedir)/MoleCuilder/
85libMolecuilderFragmentation_getFromKeyset_la_includedir = $(includedir)/MoleCuilder/
86libMolecuilderFragmentation_getFromKeysetStub_la_includedir = $(includedir)/MoleCuilder/
[ac9ca4]87libMolecuilderFragmentation_la_CPPFLAGS = $(AM_CPPFLAGS)
88libMolecuilderFragmentation_la_LDFLAGS = $(AM_LDFLAGS)
[fbf143]89libMolecuilderFragmentation_KeysetsContainer_la_LIBADD = \
90 $(CodePatterns_LIBS)
[ac9ca4]91libMolecuilderFragmentation_la_LIBADD =
92if CONDJOBMARKET
93libMolecuilderFragmentation_la_CPPFLAGS += ${JobMarket_CFLAGS}
94libMolecuilderFragmentation_la_LDFLAGS += $(JobMarket_LDFLAGS)
95libMolecuilderFragmentation_la_LIBADD += $(JobMarket_LIBS)
96endif
[a9b86d]97
98nobase_libMolecuilderFragmentation_la_include_HEADERS = ${FRAGMENTATIONHEADER}
[fbf143]99nobase_libMolecuilderFragmentation_KeysetsContainer_la_include_HEADERS = \
100 Fragmentation/KeySetsContainer.hpp \
101 Fragmentation/parseKeySetFile.hpp
[a9b86d]102
103## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
104## target. Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
105## will therefore be treated as if it were literally part of the target name,
106## and the variable name derived from that.
107## The file extension .cc is recognized by Automake, and makes it produce
108## rules which invoke the C++ compiler to produce a libtool object file (.lo)
109## from each source file. Note that it is not necessary to list header files
110## which are already listed elsewhere in a _HEADERS variable assignment.
111libMolecuilderFragmentation_la_SOURCES = ${FRAGMENTATIONSOURCE}
[fbf143]112libMolecuilderFragmentation_KeysetsContainer_la_SOURCES = \
113 Fragmentation/KeySetsContainer.cpp \
114 Fragmentation/parseKeySetFile.cpp
[fe0355]115libMolecuilderFragmentation_getFromKeyset_la_SOURCES = \
116 Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp
117libMolecuilderFragmentation_getFromKeysetStub_la_SOURCES = \
118 Fragmentation/Homology/HomologyGraph_getFromKeysetStub.cpp
[a9b86d]119
120## Instruct libtool to include ABI version information in the generated shared
121## library file (.so). The library ABI version is defined in configure.ac, so
122## that all version information is kept in one place.
[53ef0d4]123libMolecuilderFragmentation_KeysetsContainer_la_LDFLAGS = $(AM_LDFLAGS) -version-info $(MOLECUILDER_SO_VERSION)
[a9b86d]124
125## The generated configuration header is installed in its own subdirectory of
126## $(libdir). The reason for this is that the configuration information put
127## into this header file describes the target platform the installed library
128## has been built for. Thus the file must not be installed into a location
129## intended for architecture-independent files, as defined by the Filesystem
130## Hierarchy Standard (FHS).
131## The nodist_ prefix instructs Automake to not generate rules for including
132## the listed files in the distribution on 'make dist'. Files that are listed
133## in _HEADERS variables are normally included in the distribution, but the
134## configuration header file is generated at configure time and should not be
135## shipped with the source tarball.
[fbf143]136libMolecuilderFragmentation_KeysetsContainer_libincludedir = $(libdir)/MoleCuilder/include
[0ee9cb3]137#nodist_libMolecuilderFragmentation_KeysetsContainer_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
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