Changeset 677e13 for src/Actions/FragmentationAction/DepthFirstSearchAction.cpp

Timestamp:

Jul 28, 2010, 9:21:14 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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, Candidate_v1.7.1, 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:

400170, a7b777c

Parents:

7067bd6 (diff), 0430e3 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'stable' into StructureRefactoring

Conflicts:

src/Makefile.am

File:

• src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/DepthFirstSearchAction.cpp

@@ -9 +9 @@
 
 #include "Actions/FragmentationAction/DepthFirstSearchAction.hpp"
+#include "Actions/ActionRegistry.hpp"
 #include "atom.hpp"
 #include "bondgraph.hpp"
@@ -27 +28 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
-#include "Actions/MapOfActions.hpp"
+#include "UIElements/ValueStorage.hpp"
 
 const char FragmentationDepthFirstSearchAction::NAME[] = "depth-first-search";
@@ -38 +39 @@
 {}
 
+void FragmentationDepthFirstSearch(double distance) {
+  ValueStorage::getInstance().setCurrentValue(FragmentationDepthFirstSearchAction::NAME, distance);
+  ActionRegistry::getInstance().getActionByName(FragmentationDepthFirstSearchAction::NAME)->call(Action::NonInteractive);
+};
+
+Dialog* FragmentationDepthFirstSearchAction::createDialog() {
+  Dialog *dialog = UIFactory::getInstance().makeDialog();
+
+  dialog->queryDouble(NAME, ValueStorage::getInstance().getDescription(NAME));
+
+  return dialog;
+}
+
 Action::state_ptr FragmentationDepthFirstSearchAction::performCall() {
-  Dialog *dialog = UIFactory::getInstance().makeDialog();
   double distance;
 
-  dialog->queryDouble(NAME, &distance, MapOfActions::getInstance().getDescription(NAME));
+  ValueStorage::getInstance().queryCurrentValue(NAME, distance);
 
-  if(dialog->display()) {
-    DoLog(1) && (Log() << Verbose(1) << "Depth-First-Search Analysis." << endl);
-    molecule * const mol = World::getInstance().getMolecule(MoleculeById(0));
-    MoleculeLeafClass *Subgraphs = NULL;      // list of subgraphs from DFS analysis
-    int *MinimumRingSize = new int[mol->getAtomCount()];
-    atom **ListOfAtoms = NULL;
-    class StackClass<bond *> *BackEdgeStack = NULL;
-    class StackClass<bond *> *LocalBackEdgeStack = NULL;
-    mol->CreateAdjacencyList(distance, World::getInstance().getConfig()->GetIsAngstroem(), &BondGraph::CovalentMinMaxDistance, NULL);
-    Subgraphs = mol->DepthFirstSearchAnalysis(BackEdgeStack);
-    if (Subgraphs != NULL) {
-      int FragmentCounter = 0;
-      while (Subgraphs->next != NULL) {
-        Subgraphs = Subgraphs->next;
-        ListOfAtoms = NULL;
-        Subgraphs->FillBondStructureFromReference(mol, ListOfAtoms, false);  // we want to keep the created ListOfLocalAtoms
-        LocalBackEdgeStack = new StackClass<bond *> (Subgraphs->Leaf->BondCount);
-        Subgraphs->Leaf->PickLocalBackEdges(ListOfAtoms, BackEdgeStack, LocalBackEdgeStack);
-        Subgraphs->Leaf->CyclicStructureAnalysis(LocalBackEdgeStack, MinimumRingSize);
-        delete(LocalBackEdgeStack);
-        delete(Subgraphs->previous);
-        delete[](ListOfAtoms);  // and here we remove it
-        FragmentCounter++;
-      }
-      delete(Subgraphs);
+  DoLog(1) && (Log() << Verbose(1) << "Depth-First-Search Analysis." << endl);
+  molecule * const mol = World::getInstance().getMolecule(MoleculeById(0));
+  MoleculeLeafClass *Subgraphs = NULL;      // list of subgraphs from DFS analysis
+  int *MinimumRingSize = new int[mol->getAtomCount()];
+  atom **ListOfAtoms = NULL;
+  class StackClass<bond *> *BackEdgeStack = NULL;
+  class StackClass<bond *> *LocalBackEdgeStack = NULL;
+  mol->CreateAdjacencyList(distance, World::getInstance().getConfig()->GetIsAngstroem(), &BondGraph::CovalentMinMaxDistance, NULL);
+  Subgraphs = mol->DepthFirstSearchAnalysis(BackEdgeStack);
+  if (Subgraphs != NULL) {
+    int FragmentCounter = 0;
+    while (Subgraphs->next != NULL) {
+      Subgraphs = Subgraphs->next;
+      ListOfAtoms = NULL;
+      Subgraphs->FillBondStructureFromReference(mol, ListOfAtoms, false);  // we want to keep the created ListOfLocalAtoms
+      LocalBackEdgeStack = new StackClass<bond *> (Subgraphs->Leaf->BondCount);
+      Subgraphs->Leaf->PickLocalBackEdges(ListOfAtoms, BackEdgeStack, LocalBackEdgeStack);
+      Subgraphs->Leaf->CyclicStructureAnalysis(LocalBackEdgeStack, MinimumRingSize);
+      delete(LocalBackEdgeStack);
+      delete(Subgraphs->previous);
+      delete[](ListOfAtoms);  // and here we remove it
+      FragmentCounter++;
     }
-    delete(BackEdgeStack);
-    delete[](MinimumRingSize);
-    delete dialog;
-    return Action::success;
-  } else {
-    delete dialog;
-    return Action::failure;
+    delete(Subgraphs);
   }
+  delete(BackEdgeStack);
+  delete[](MinimumRingSize);
+  return Action::success;
 }
 
 Action::state_ptr FragmentationDepthFirstSearchAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
-
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  return Action::success;
 }
 
 Action::state_ptr FragmentationDepthFirstSearchAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  return Action::success;
 }
 
 bool FragmentationDepthFirstSearchAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool FragmentationDepthFirstSearchAction::shouldUndo() {
-  return false;
+  return true;
 }