Changeset be21fa for src/Actions/MoleculeAction

Timestamp:

Apr 11, 2012, 4:53:04 PM (13 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:

b2c302

Parents:

3e93332

git-author:

Frederik Heber <heber@…> (04/11/12 16:18:23)

git-committer:

Frederik Heber <heber@…> (04/11/12 16:53:04)

Message:

Moved getParametersfromValueStorage() call from each single Action into base class Action::call().

Location:

src/Actions/MoleculeAction

Files:

• BondFileAction.cpp (modified) (1 diff)
• ChangeNameAction.cpp (modified) (1 diff)
• CopyAction.cpp (modified) (1 diff)
• FillVoidWithMoleculeAction.cpp (modified) (1 diff)
• FillWithMoleculeAction.cpp (modified) (1 diff)
• LinearInterpolationofTrajectoriesAction.cpp (modified) (1 diff)
• LoadAction.cpp (modified) (1 diff)
• RotateAroundSelfByAngleAction.cpp (modified) (1 diff)
• RotateToPrincipalAxisSystemAction.cpp (modified) (1 diff)
• SaveAdjacencyAction.cpp (modified) (1 diff)
• SaveBondsAction.cpp (modified) (1 diff)
• SaveSelectedMoleculesAction.cpp (modified) (1 diff)
• SaveTemperatureAction.cpp (modified) (1 diff)
• SuspendInWaterAction.cpp (modified) (1 diff)
• VerletIntegrationAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/BondFileAction.cpp

@@ -41 +41 @@
   molecule *mol = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   if(World::getInstance().countSelectedMolecules() == 1) {
     mol = World::getInstance().beginMoleculeSelection()->second;

src/Actions/MoleculeAction/ChangeNameAction.cpp

@@ -37 +37 @@
   molecule *mol = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   if (World::getInstance().countSelectedMolecules() == 1) {
     mol = World::getInstance().beginMoleculeSelection()->second;

src/Actions/MoleculeAction/CopyAction.cpp

@@ -43 +43 @@
   molecule *copy = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   copy = params.mol->CopyMolecule();
   Vector *Center = params.mol->DetermineCenterOfAll();

src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp

@@ -46 +46 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeFillVoidWithMoleculeAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   if (!boost::filesystem::exists(params.fillername)) {
     ELOG(1, "File with filler molecule " << params.fillername << " does not exist!");

src/Actions/MoleculeAction/FillWithMoleculeAction.cpp

@@ -44 +44 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeFillWithMoleculeAction::performCall() {
-
-  // obtain information
-  getParametersfromValueStorage();
 
   LOG(1, "INFO: Filling Box with water molecules, "

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp

@@ -43 +43 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   LOG(0, "STATUS: Linear interpolation between configuration " << params.start << " and " << params.end << "." << endl);
   ASSERT(params.end > params.start, "MoleculeLinearInterpolationofTrajectoriesAction() - start step greater than end step.");

src/Actions/MoleculeAction/LoadAction.cpp

@@ -43 +43 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeLoadAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   // parsing file if present
   if (!boost::filesystem::exists(params.filename)) {

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp

@@ -40 +40 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   // check whether a molecule is selected
   std::vector<molecule *> selectedMolecules = World::getInstance().getSelectedMolecules();

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp

@@ -43 +43 @@
   molecule *mol = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;

src/Actions/MoleculeAction/SaveAdjacencyAction.cpp

@@ -40 +40 @@
   molecule *mol = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;

src/Actions/MoleculeAction/SaveBondsAction.cpp

@@ -40 +40 @@
   molecule *mol = NULL;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;

src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp

@@ -38 +38 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeSaveSelectedMoleculesAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   LOG(1, "Storing selected molecules to file " << params.filename << ".");
 

src/Actions/MoleculeAction/SaveTemperatureAction.cpp

@@ -42 +42 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeSaveTemperatureAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
   LOG(1, "Storing temperatures in " << params.temperaturefile << ".");
   ofstream output;

src/Actions/MoleculeAction/SuspendInWaterAction.cpp

@@ -41 +41 @@
   double volume = 0.;
 
-  // obtain information
-  getParametersfromValueStorage();
-
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;

src/Actions/MoleculeAction/VerletIntegrationAction.cpp

@@ -42 +42 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeVerletIntegrationAction::performCall() {
-  // obtain information
-  getParametersfromValueStorage();
-
-
   LOG(1, "Parsing forces file and Verlet integrating.");
   // TODO: sollte besser stream nutzen, nicht filename direkt (es sei denn, ist prefix), besser fuer unit test