Changeset 23526c for src/Actions/WorldAction/CenterInBoxAction.cpp

Timestamp:

Oct 14, 2011, 10:41:09 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:

de7d1d

Parents:

e670e4

git-author:

Frederik Heber <heber@…> (09/14/11 15:46:05)

git-committer:

Frederik Heber <heber@…> (10/14/11 10:41:09)

Message:

Added Undo/Redo capabilities to CenterInBoxAction.

• adapted regression test.

File:

• src/Actions/WorldAction/CenterInBoxAction.cpp (modified) (4 diffs)

src/Actions/WorldAction/CenterInBoxAction.cpp

@@ -18 +18 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+#include "boost/serialization/vector.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
+
+#include <boost/shared_ptr.hpp>
 
 #include "Box.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "molecule.hpp"
@@ -28 +36 @@
 #include <iostream>
 #include <string>
+#include <vector>
 
 #include "Actions/WorldAction/CenterInBoxAction.hpp"
@@ -41 +50 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  RealSpaceMatrix matrix(World::getInstance().getDomain().getM());
+  oa << matrix;
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  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) {
+      OldPositions.push_back(
+          boost::shared_ptr<Vector>(new Vector(
+              (*AtomRunner)->getPosition()
+              ))
+          );
+    }
+  }
+
+  // set new domain
   World::getInstance().setDomain(params.cell_size.getM());
 
-  // center
-  vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+  // center atoms
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->CenterInBox();
   }
@@ -52 +82 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldCenterInBoxState *UndoState =
+      new WorldCenterInBoxState(
+          undostream.str(),
+          OldPositions,
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // restore domain
+  RealSpaceMatrix matrix;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> matrix;
+  World::getInstance().setDomain(matrix);
+
+  // 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++));
+    }
+  }
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
+
+  // set new domain
+  World::getInstance().setDomain(state->params.cell_size.getM());
+
+  // center atoms
+  std::vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+    (*MolRunner)->CenterInBox();
+  }
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldCenterInBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldCenterInBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */