Changeset e670e4

Timestamp:

Oct 14, 2011, 10:37:32 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:

23526c

Parents:

9cd6bf

git-author:

Frederik Heber <heber@…> (09/14/11 15:25:14)

git-committer:

Frederik Heber <heber@…> (10/14/11 10:37:32)

Message:

Added Undo/Redo capabilities to BoundInBoxAction.

• also added regression test.

Files:

• src/Actions/WorldAction/BoundInBoxAction.cpp (modified) (2 diffs)
• src/Actions/WorldAction/BoundInBoxAction.def (modified) (2 diffs)
• tests/regression/Domain/BoundInBox/post/test-undo.conf (added)
• tests/regression/Domain/BoundInBox/post/test.conf (added)
• tests/regression/Domain/BoundInBox/pre/test.conf (added)
• tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added)
• tests/regression/Domain/testsuite-domain.at (modified) (1 diff)
• tests/regression/Makefile.am (modified) (1 diff)

src/Actions/WorldAction/BoundInBoxAction.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <boost/shared_ptr.hpp>
+
 #include "CodePatterns/Log.hpp"
 #include "molecule.hpp"
@@ -40 +42 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      OldPositions.push_back(
+          boost::shared_ptr<Vector>(new Vector(
+              (*AtomRunner)->getPosition()
+              ))
+          );
+    }
+  }
+  WorldBoundInBoxState *undoState = new WorldBoundInBoxState(OldPositions, params);
+
   // center
-  vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->BoundInBox();
   }
-  return Action::success;
+  return Action::state_ptr(undoState);
 }
 
 Action::state_ptr WorldBoundInBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // place atoms on old positions
+  std::vector< boost::shared_ptr<Vector> >::const_iterator OldPositionsIter = state->OldPositions.begin();
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      ASSERT(OldPositionsIter != state->OldPositions.end(),
+          "WorldBoundInBoxAction::performUndo() - too few positions stored in UndoState.");
+      (*AtomRunner)->setPosition(**(OldPositionsIter++));
+    }
+  }
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldBoundInBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+//  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
+
+  // center
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    (*MolRunner)->BoundInBox();
+  }
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldBoundInBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldBoundInBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */

src/Actions/WorldAction/BoundInBoxAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
+#include <boost/shared_ptr.hpp>
+#include "LinearAlgebra/Vector.hpp"
 
 
@@ -18 +20 @@
 #undef paramreferences
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::vector< boost::shared_ptr<Vector> >)
+#define statereferences (OldPositions)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

tests/regression/Domain/testsuite-domain.at

@@ -3 +3 @@
 # define box setting
 m4_include([Domain/ChangeBox/testsuite-domain-change-box.at])
+
+# bound atoms in defined domain
+m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box.at])
 
 # center atoms in defined domain

tests/regression/Makefile.am

@@ -41 +41 @@
         $(srcdir)/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at \
         $(srcdir)/Domain/testsuite-domain.at \
+        $(srcdir)/Domain/BoundInBox/testsuite-domain-bound-in-box.at \
         $(srcdir)/Domain/ChangeBox/testsuite-domain-change-box.at \
         $(srcdir)/Domain/CenterInBox/testsuite-domain-center-in-box.at \