Changeset d8ed62 for src/Actions/PotentialAction/FitPartialChargesAction.def

Timestamp:

May 18, 2016, 10:02:53 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, 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_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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, 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:

01120c

Parents:

d9dbef

git-author:

Frederik Heber <heber@…> (03/07/16 13:51:28)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:02:53)

Message:

Rewrote FitPartialChargesAction to fit charges to currently selected atoms.

• required AtomFragmentsMap in order to associate fragments to atoms.
• updated documentation to match change in action.

File:

• src/Actions/PotentialAction/FitPartialChargesAction.def (modified) (2 diffs)

src/Actions/PotentialAction/FitPartialChargesAction.def

@@ -19 +19 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (std::vector<const element *>)(double)(bool)
-#define paramtokens ("fragment-charges")("radius")("enforce-net-zero-charge")
-#define paramdescriptions ("charges specifying the fragment")("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
-#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
-#define paramreferences (fragment)(radius)(enforceZeroCharge)
+#define paramtypes (double)(bool)
+#define paramtokens ("radius")("enforce-net-zero-charge")
+#define paramdescriptions ("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
+#define paramdefaults (PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
+#define paramreferences (radius)(enforceZeroCharge)
 #define paramvalids \
-(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
 (NonNegativeValidator<double>()) \
 (DummyValidator<bool>())
@@ -41 +40 @@
 
 // finally the information stored in the ActionTrait specialization
-#define DESCRIPTION "fits partial nuclear charges to present particle types from loaded homologies containing sampled grids."
+#define DESCRIPTION "fits partial nuclear charges to selected atoms from averages over homologous fragments containing sampled charge grids."
 #undef SHORTFORM