source: src/Potentials/Makefile.am@ 58fcbe5

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 58fcbe5 was 58fcbe5, checked in by Frederik Heber <heber@…>, 11 years ago

Added functor for fitting partial nuclear charges.

  • is simply via solving the over-determined linear system of equations.
  • added unit test.
  • added basic idea to documentation.
  • has a masking threshold to leave out spheres around nuclei from fit.
  • Property mode set to 100644
File size: 4.5 KB
Line 
1# PLEASE adhere to the alphabetical ordering in this Makefile!
2# Also indentation by a single tab
3
4POTENTIALSSOURCE = \
5 Potentials/CompoundPotential.cpp \
6 Potentials/PartialNucleiChargeFitter.cpp \
7 Potentials/ParticleTypeCheckers.cpp \
8 Potentials/PotentialDeserializer.cpp \
9 Potentials/PotentialFactory.cpp \
10 Potentials/PotentialRegistry.cpp \
11 Potentials/PotentialSerializer.cpp \
12 Potentials/SerializablePotential.cpp \
13 Potentials/Specifics/ConstantPotential.cpp \
14 Potentials/Specifics/ManyBodyPotential_Tersoff.cpp \
15 Potentials/Specifics/PairPotential_Angle.cpp \
16 Potentials/Specifics/PairPotential_Harmonic.cpp \
17 Potentials/Specifics/PairPotential_Morse.cpp \
18 Potentials/Specifics/PotentialTypes.cpp
19
20POTENTIALSHEADER = \
21 Potentials/CompoundPotential.hpp \
22 Potentials/EmpiricalPotential.hpp \
23 Potentials/Exceptions.hpp \
24 Potentials/helpers.hpp \
25 Potentials/PartialNucleiChargeFitter.hpp \
26 Potentials/ParticleTypeCheckers.hpp \
27 Potentials/PotentialDeserializer.hpp \
28 Potentials/PotentialFactory.hpp \
29 Potentials/PotentialRegistry.hpp \
30 Potentials/PotentialSerializer.hpp \
31 Potentials/SerializablePotential.hpp \
32 Potentials/Specifics/PotentialTypes.hpp \
33 Potentials/Specifics/PotentialTypes.def \
34 Potentials/Specifics/PotentialTypes.undef
35
36# add here headers for real potentials (i.e. the PotentialFactory should instantiate)
37SPECIFICPOTENTIALSHEADER = \
38 Potentials/Specifics/ConstantPotential.hpp \
39 Potentials/Specifics/ManyBodyPotential_Tersoff.hpp \
40 Potentials/Specifics/PairPotential_Angle.hpp \
41 Potentials/Specifics/PairPotential_Harmonic.hpp \
42 Potentials/Specifics/PairPotential_Morse.hpp
43
44BUILT_SOURCES += AllPotentialHeaders.hpp
45
46noinst_LTLIBRARIES += libMolecuilderPotentials.la
47libMolecuilderPotentials_la_includedir = $(includedir)/MoleCuilder/
48
49nobase_libMolecuilderPotentials_la_include_HEADERS = ${POTENTIALSHEADER} ${SPECIFICPOTENTIALSHEADER}
50nodist_libMolecuilderPotentials_la_include_HEADERS = AllPotentialHeaders.hpp
51
52## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
53## target. Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
54## will therefore be treated as if it were literally part of the target name,
55## and the variable name derived from that.
56## The file extension .cc is recognized by Automake, and makes it produce
57## rules which invoke the C++ compiler to produce a libtool object file (.lo)
58## from each source file. Note that it is not necessary to list header files
59## which are already listed elsewhere in a _HEADERS variable assignment.
60libMolecuilderPotentials_la_SOURCES = ${POTENTIALSSOURCE}
61
62## Instruct libtool to include ABI version information in the generated shared
63## library file (.so). The library ABI version is defined in configure.ac, so
64## that all version information is kept in one place.
65#libMolecuilderPotentials_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
66
67## The generated configuration header is installed in its own subdirectory of
68## $(libdir). The reason for this is that the configuration information put
69## into this header file describes the target platform the installed library
70## has been built for. Thus the file must not be installed into a location
71## intended for architecture-independent files, as defined by the Filesystem
72## Hierarchy Standard (FHS).
73## The nodist_ prefix instructs Automake to not generate rules for including
74## the listed files in the distribution on 'make dist'. Files that are listed
75## in _HEADERS variables are normally included in the distribution, but the
76## configuration header file is generated at configure time and should not be
77## shipped with the source tarball.
78#libMolecuilderPotentials_libincludedir = $(libdir)/MoleCuilder/include
79#nodist_libMolecuilderPotentials_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
80
81## Install the generated pkg-config file (.pc) into the expected location for
82## architecture-dependent package configuration information. Occasionally,
83## pkg-config files are also used for architecture-independent data packages,
84## in which case the correct install location would be $(datadir)/pkgconfig.
85#pkgconfigdir = $(libdir)/pkgconfig
86#pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
87
88AllPotentialHeaders.hpp: $(SPECIFICPOTENTIALSHEADER)
89 echo "#ifndef ALLPOTENTIALHEADERS_HPP_" >$@; \
90 echo "#define ALLPOTENTIALHEADERS_HPP_" >>$@; \
91 for file in $(SPECIFICPOTENTIALSHEADER); do \
92 echo "#include \"$$file\"" >>$@; \
93 done; \
94 echo "#endif /* ALLPOTENTIALHEADERS_HPP_ */" >>$@;
95
96MOSTLYCLEANFILES += \
97 AllPotentialHeaders.hpp
98
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