Changeset 50d49d for src


Ignore:
Timestamp:
Feb 28, 2016, 5:59:42 PM (9 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:
b9d387
Parents:
0824dd
git-author:
Frederik Heber <heber@…> (02/13/16 10:59:21)
git-committer:
Frederik Heber <heber@…> (02/28/16 17:59:42)
Message:

FIX: Renamed FitParticleCharges -> FitPartialCharges.

  • fitting partial charges is much clearer and the proper word for the action, also the class that does all the work is called PartialNucleiChargeFitter.
  • all files, all classes.
  • also renamed fit-particle-charges -> fit-partial-charges, also all files, within all tests and the command itself.
Location:
src/Actions
Files:
2 edited
3 moved

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r0824dd r50d49d  
    8989  (MoleculeTranslate) \
    9090  (MoleculeVerletIntegration) \
    91   (PotentialFitParticleCharges) \
     91  (PotentialFitPartialCharges) \
    9292  (PotentialParseHomologies) \
    9393  (PotentialParsePotentials) \

  • src/Actions/Makefile.am

    r0824dd r50d49d  
    374374
    375375POTENTIALACTIONSOURCE = \
    376   Actions/PotentialAction/FitParticleChargesAction.cpp \
     376  Actions/PotentialAction/FitPartialChargesAction.cpp \
    377377  Actions/PotentialAction/ParseHomologiesAction.cpp \
    378378  Actions/PotentialAction/ParsePotentialsAction.cpp \
    … …  
    380380  Actions/PotentialAction/SavePotentialsAction.cpp
    381381POTENTIALACTIONHEADER = \
    382   Actions/PotentialAction/FitParticleChargesAction.hpp \
     382  Actions/PotentialAction/FitPartialChargesAction.hpp \
    383383  Actions/PotentialAction/ParseHomologiesAction.hpp \
    384384  Actions/PotentialAction/ParsePotentialsAction.hpp \
    … …  
    386386  Actions/PotentialAction/SavePotentialsAction.hpp
    387387POTENTIALACTIONDEFS = \
    388   Actions/PotentialAction/FitParticleChargesAction.def  \
     388  Actions/PotentialAction/FitPartialChargesAction.def  \
    389389  Actions/PotentialAction/ParseHomologiesAction.def \
    390390  Actions/PotentialAction/ParsePotentialsAction.def \

  • src/Actions/PotentialAction/FitPartialChargesAction.cpp

    r0824dd r50d49d  
    2222
    2323/*
    24  * FitParticleChargesAction.cpp
     24 * FitPartialChargesAction.cpp
    2525 *
    2626 *  Created on: Jul 03, 2013
    … …  
    5151#include <string>
    5252
    53 #include "Actions/PotentialAction/FitParticleChargesAction.hpp"
     53#include "Actions/PotentialAction/FitPartialChargesAction.hpp"
    5454
    5555#include "Potentials/PartialNucleiChargeFitter.hpp"
    … …  
    6767
    6868// and construct the stuff
    69 #include "FitParticleChargesAction.def"
     69#include "FitPartialChargesAction.def"
    7070#include "Action_impl_pre.hpp"
    7171/** =========== define the function ====================== */
    … …  
    113113}
    114114
    115 ActionState::ptr PotentialFitParticleChargesAction::performCall() {
     115ActionState::ptr PotentialFitPartialChargesAction::performCall() {
    116116
    117117  // fragment specifies the homology fragment to use
    … …  
    189189}
    190190
    191 ActionState::ptr PotentialFitParticleChargesAction::performUndo(ActionState::ptr _state) {
     191ActionState::ptr PotentialFitPartialChargesAction::performUndo(ActionState::ptr _state) {
    192192  return Action::success;
    193193}
    194194
    195 ActionState::ptr PotentialFitParticleChargesAction::performRedo(ActionState::ptr _state){
     195ActionState::ptr PotentialFitPartialChargesAction::performRedo(ActionState::ptr _state){
    196196  return Action::success;
    197197}
    198198
    199 bool PotentialFitParticleChargesAction::canUndo() {
     199bool PotentialFitPartialChargesAction::canUndo() {
    200200  return false;
    201201}
    202202
    203 bool PotentialFitParticleChargesAction::shouldUndo() {
     203bool PotentialFitPartialChargesAction::shouldUndo() {
    204204  return false;
    205205}

  • src/Actions/PotentialAction/FitPartialChargesAction.def

    r0824dd r50d49d  
    11/*
    2  * FitParticleChargesAction.def
     2 * FitPartialChargesAction.def
    33 *
    44 *  Created on: Jul 03, 2013
    … …  
    3636#define MENUNAME "potential"
    3737#define MENUPOSITION 4
    38 #define ACTIONNAME FitParticleCharges
    39 #define TOKEN "fit-particle-charges"
     38#define ACTIONNAME FitPartialCharges
     39#define TOKEN "fit-partial-charges"
    4040
    4141
    4242// finally the information stored in the ActionTrait specialization
    43 #define DESCRIPTION "fits partial nuclear charges to present particle types from long-range fragmentation results"
     43#define DESCRIPTION "fits partial nuclear charges to present particle types from loaded homologies containing sampled grids."
    4444#undef SHORTFORM

  • src/Actions/PotentialAction/FitPartialChargesAction.hpp

    r0824dd r50d49d  
    11/*
    2  * FitParticleChargesAction.hpp
     2 * FitPartialChargesAction.hpp
    33 *
    44 *  Created on: Jul 03, 2013
    … …  
    1717#include "Actions/Action.hpp"
    1818
    19 #include "FitParticleChargesAction.def"
     19#include "FitPartialChargesAction.def"
    2020#include "Action_impl_header.hpp"
    2121
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