Changeset b9b26b for src/Actions

Timestamp:

Jul 22, 2010, 8:45:04 PM (15 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:

a20fb9

Parents:

09cf39

Message:

converted SuspendInWaterAction to new createDialog().

Location:

src/Actions/MoleculeAction

Files:

• SuspendInWaterAction.cpp (modified) (3 diffs)
• SuspendInWaterAction.hpp (modified) (1 diff)

src/Actions/MoleculeAction/SuspendInWaterAction.cpp

@@ -17 +17 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
-#include "Actions/MapOfActions.hpp"
+#include "UIElements/ValueStorage.hpp"
 
-#include "atom.hpp"
 #include "boundary.hpp"
 #include "config.hpp"
+#include "log.hpp"
 #include "verbose.hpp"
-#include "log.hpp"
-#include "config.hpp"
 #include "World.hpp"
 
@@ -50 +48 @@
 {}
 
+Dialog* MoleculeSuspendInWaterAction::createDialog() {
+  Dialog *dialog = UIFactory::getInstance().makeDialog();
+
+  dialog->queryDouble(NAME, ValueStorage::getInstance().getDescription(NAME));
+
+  return dialog;
+}
+
 Action::state_ptr MoleculeSuspendInWaterAction::performCall() {
   molecule *mol = NULL;
-  Dialog *dialog = UIFactory::getInstance().makeDialog();
   double density;
   double volume = 0.;
 
-  dialog->queryDouble(NAME, &density, MapOfActions::getInstance().getDescription(NAME));
-  dialog->queryMolecule("molecule-by-id", &mol, MapOfActions::getInstance().getDescription("molecule-by-id"));
+  ValueStorage::getInstance().queryCurrentValue(NAME, density);
 
-  if(dialog->display()) {
+  for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
+    mol = iter->second;
     DoLog(0) && (Log() << Verbose(0) << "Evaluating necessary cell volume for a cluster suspended in water.");
     if (density < 1.0) {
@@ -65 +70 @@
     } else {
       PrepareClustersinWater(World::getInstance().getConfig(), mol, volume, density);  // if volume == 0, will calculate from ConvexEnvelope
-      delete dialog;
-      return Action::success;
     }
   }
-  delete dialog;
-  return Action::failure;
+  return Action::success;
 }
 

src/Actions/MoleculeAction/SuspendInWaterAction.hpp

@@ -24 +24 @@
   virtual const std::string getName();
 private:
+  virtual Dialog * createDialog();
   virtual Action::state_ptr performCall();
   virtual Action::state_ptr performUndo(Action::state_ptr);