Changeset f5724f for src/Actions/PotentialAction/FitPotentialAction.cpp

Timestamp:

Aug 12, 2013, 11:30:33 AM (12 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, Candidate_v1.7.0, 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:

93909a

Parents:

24e19e

git-author:

Frederik Heber <heber@…> (07/26/13 09:08:31)

git-committer:

Frederik Heber <heber@…> (08/12/13 11:30:33)

Message:

Moved all FragmentationActions related to potentials into own menu and folder.

• changed class names Fragmentation... -> Potential...
• changed tokens in GlobalListOfActions.
• added menu entry "potential" and CommandLineParser program_options variable.
• moved regression tests into own folder as well and renamed folder in files.

File:

• src/Actions/PotentialAction/FitPotentialAction.cpp (moved) (moved from src/Actions/FragmentationAction/FitPotentialAction.cpp ) (4 diffs)

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -47 +47 @@
 #include <sstream>
 
-#include "Actions/FragmentationAction/FitPotentialAction.hpp"
+#include "Actions/PotentialAction/FitPotentialAction.hpp"
 
 #include "CodePatterns/Log.hpp"
@@ -113 +113 @@
 }
 
-Action::state_ptr FragmentationFitPotentialAction::performCall() {
+Action::state_ptr PotentialFitPotentialAction::performCall() {
   // fragment specifies the homology fragment to use
   SerializablePotential::ParticleTypes_t fragmentnumbers;
@@ -211 +211 @@
   FunctionModel *model = new CompoundPotential(graph);
   ASSERT( model != NULL,
-      "FragmentationFitPotentialAction::performCall() - model is NULL.");
+      "PotentialFitPotentialAction::performCall() - model is NULL.");
 
   /******************** TRAINING ********************/
@@ -339 +339 @@
 }
 
-Action::state_ptr FragmentationFitPotentialAction::performUndo(Action::state_ptr _state) {
+Action::state_ptr PotentialFitPotentialAction::performUndo(Action::state_ptr _state) {
   return Action::success;
 }
 
-Action::state_ptr FragmentationFitPotentialAction::performRedo(Action::state_ptr _state){
+Action::state_ptr PotentialFitPotentialAction::performRedo(Action::state_ptr _state){
   return Action::success;
 }
 
-bool FragmentationFitPotentialAction::canUndo() {
+bool PotentialFitPotentialAction::canUndo() {
   return false;
 }
 
-bool FragmentationFitPotentialAction::shouldUndo() {
+bool PotentialFitPotentialAction::shouldUndo() {
   return false;
 }