Changeset c4a323


Ignore:
Timestamp:
Aug 9, 2013, 2:20:37 PM (11 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
af4318
Parents:
e355b31
git-author:
Frederik Heber <heber@…> (07/03/13 22:11:56)
git-committer:
Frederik Heber <heber@…> (08/09/13 14:20:37)
Message:

Added FitParticleChargesAction for fitting partial nuclei charges to electrostatic potential.

  • right now just fits to first found potential of specified homology.
  • checks HomologyGraph::value_t::containsGrids whether grids have actually been stored.
  • added regression test to FitParticleCharges.
Files:
6 added
4 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    re355b31 rc4a323  
    123123  (SelectionNotShapeByName) \
    124124  (FragmentationAnalyseFragmentationResults) \
     125  (FragmentationFitParticleCharges) \
    125126  (FragmentationFragmentation) \
    126127  (FragmentationParseHomologies) \

  • src/Actions/Makefile.am

    re355b31 rc4a323  
    214214FRAGMENTATIONACTIONSOURCE = \
    215215  Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp \
     216  Actions/FragmentationAction/FitParticleChargesAction.cpp \
    216217  Actions/FragmentationAction/FragmentationAction.cpp \
    217218  Actions/FragmentationAction/ParseHomologiesAction.cpp \
    … …  
    220221FRAGMENTATIONACTIONHEADER = \
    221222  Actions/FragmentationAction/AnalyseFragmentationResultsAction.hpp \
     223  Actions/FragmentationAction/FitParticleChargesAction.hpp \
    222224  Actions/FragmentationAction/FragmentationAction.hpp \
    223225  Actions/FragmentationAction/ParseHomologiesAction.hpp \
    … …  
    226228FRAGMENTATIONACTIONDEFS = \
    227229  Actions/FragmentationAction/AnalyseFragmentationResultsAction.def \
     230  Actions/FragmentationAction/FitParticleChargesAction.def  \
    228231  Actions/FragmentationAction/FragmentationAction.def \
    229232  Actions/FragmentationAction/ParseHomologiesAction.def \

  • tests/regression/Fragmentation/testsuite-fragmentation.at

    re355b31 rc4a323  
    3333# fitting potential to fragment results
    3434m4_include([Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at])
     35
     36# fitting particle charges to fragment results
     37m4_include([Fragmentation/FitParticleCharges/testsuite-fragmentation-fit-particle-charges.at])

  • tests/regression/Makefile.am

    re355b31 rc4a323  
    7373        $(srcdir)/Fragmentation/testsuite-fragmentation.at \
    7474        $(srcdir)/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at \
     75        $(srcdir)/Fragmentation/FitParticleCharges/testsuite-fragmentation-fit-particle-charges.at \
    7576        $(srcdir)/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at \
    7677        $(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
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