Changeset 42b6de for src/Actions/FillAction/FillRegularGridAction.cpp

Timestamp:

Apr 6, 2012, 11:44:50 AM (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:

cc9119

Parents:

57dd40

git-author:

Frederik Heber <heber@…> (04/05/12 09:38:33)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:44:50)

Message:

Filler::operator() has param vector of Cluster's that is filled with inserted ones to allow for undoing.

• FillRegularGrid and FillSphericalSurface have undo and redo functionality based on the returned vector of Cluster's and UndoRedoHelpers.

File:

• src/Actions/FillAction/FillRegularGridAction.cpp (modified) (6 diffs)

src/Actions/FillAction/FillRegularGridAction.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "Actions/UndoRedoHelpers.hpp"
 #include "Atom/atom.hpp"
+#include "Atom/AtomicInfo.hpp"
 #include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp"
 #include "CodePatterns/Log.hpp"
@@ -65 +67 @@
   getParametersfromValueStorage();
 
-  // get all present atoms for UndoState
-  AtomVector presentatoms = World::getInstance().getAllAtoms();
-
   // get the filler molecule and move to origin
   const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules();
@@ -100 +99 @@
 
   // create predicate, mesh, and filler
+  std::vector<AtomicInfo> clonedatoms;
   bool successflag = false;
   {
@@ -125 +125 @@
       ClusterInterface::Cluster_impl cluster( new Cluster( filler->getAtomIds(), filler->getBoundingShape()) );
       CopyAtoms_withBonds copyMethod;
-      successflag = (*fillerFunction)(copyMethod, cluster);
+      Filler::ClusterVector_t ClonedClusters;
+      successflag = (*fillerFunction)(copyMethod, cluster, ClonedClusters);
       delete fillerFunction;
+
+      // append each cluster's atoms to clonedatoms
+      for (Filler::ClusterVector_t::const_iterator iter = ClonedClusters.begin();
+          iter != ClonedClusters.end(); ++iter) {
+        const AtomIdSet &atoms = (*iter)->getAtomIds();
+        clonedatoms.reserve(clonedatoms.size()+atoms.size());
+        for (AtomIdSet::const_iterator atomiter = atoms.begin(); atomiter != atoms.end(); ++atomiter)
+          clonedatoms.push_back( AtomicInfo(*(*atomiter)) );
+      }
+      if (!successflag) {
+        ELOG(1, "Insertion failed, removing inserted clusters again.");
+        RemoveAtomsFromAtomicInfo(clonedatoms);
+        clonedatoms.clear();
+      }
     }
 
@@ -138 +153 @@
   }
 
-  // generate list of newly created atoms
-  // (we can in general remove more quickly from a list than a vector)
-  AtomVector filleratoms = World::getInstance().getAllAtoms();
-//  LOG(0, filleratoms.size() << " atoms are present.");
-  std::list<atom *> filleratoms_list;
-  std::copy( filleratoms.begin(),  filleratoms.end(), std::back_inserter( filleratoms_list ));
-//  LOG(0, filleratoms_list.size() << " atoms have been copied.");
-  for (AtomVector::const_iterator iter = presentatoms.begin();
-      iter != presentatoms.end();
-      ++iter) {
-    filleratoms_list.remove(*iter);
-  }
-//  LOG(0, filleratoms_list.size() << " atoms left after removal.");
-  filleratoms.clear();
-  std::copy(filleratoms_list.begin(), filleratoms_list.end(), std::back_inserter( filleratoms ));
-
-//  LOG(0, filleratoms.size() << " atoms have been inserted.");
-
   if (successflag)
-    return Action::state_ptr(new FillRegularGridState(filleratoms,params));
+    return Action::state_ptr(new FillRegularGridState(clonedatoms,params));
   else
     return Action::failure;
@@ -163 +160 @@
 
 Action::state_ptr FillRegularGridAction::performUndo(Action::state_ptr _state) {
-//  FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());
-//
-//  BOOST_FOREACH(atom *_atom, state->filleratoms) {
-//    World::getInstance().destroyAtom(Walker);
-//  }
-//
-//  // as atoms and atoms from state are removed, we have to create a new one
-//  std::vector<atom*> filleratoms;
-//  return Action::state_ptr(new FillRegularGridState(filleratoms,state->params));
-  return Action::failure;
+  FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());
+
+  // remove all created atoms
+  RemoveAtomsFromAtomicInfo(state->clonedatoms);
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr FillRegularGridAction::performRedo(Action::state_ptr _state){
-  //FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());
+  FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());
 
-  return Action::failure;
-  //return Action::state_ptr(_state);
+  if (AddAtomsFromAtomicInfo(state->clonedatoms))
+    return Action::state_ptr(_state);
+  else
+    return Action::failure;
 }
 
 bool FillRegularGridAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool FillRegularGridAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */