Changeset cbfb9a

Timestamp:

Oct 14, 2011, 10:48:21 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:

34fbb3

Parents:

7b4a29

git-author:

Frederik Heber <heber@…> (09/14/11 16:12:12)

git-committer:

Frederik Heber <heber@…> (10/14/11 10:48:21)

Message:

Added Undo/Redo capabilities to ScaleBoxAction.

• adapted regression tests.

Files:

• src/Actions/WorldAction/ScaleBoxAction.cpp (modified) (3 diffs)
• tests/regression/Domain/ScaleBox/post/test-undo.conf (added)
• tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) (3 diffs)

src/Actions/WorldAction/ScaleBoxAction.cpp

@@ -22 +22 @@
 #include "atom.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "CodePatterns/Verbose.hpp"
 #include "World.hpp"
 #include "Box.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
 
 #include <iostream>
 #include <string>
+#include <vector>
 
 #include "Actions/WorldAction/ScaleBoxAction.hpp"
@@ -45 +45 @@
   getParametersfromValueStorage();
 
-  DoLog(1) && (Log() << Verbose(1) << "Scaling all atomic positions by factor." << endl);
+  // scale atoms
   for (int i=0;i<NDIM;i++)
     x[i] = params.Scaler[i];
-  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
-  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+  std::vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
     (*AtomRunner)->ScaleAll(x);
   }
 
+  // scale box
   RealSpaceMatrix M = World::getInstance().getDomain().getM();
   RealSpaceMatrix scale;
-
   for (int i=0;i<NDIM;i++) {
-    scale.at(i,i) = x[i];
+    scale.at(i,i) = params.Scaler[i];
   }
   M *= scale;
@@ -65 +65 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldScaleBoxState *UndoState = new WorldScaleBoxState(params);
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldScaleBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // scale back atoms
+  double x[NDIM];
+  for (int i=0;i<NDIM;i++)
+    x[i] = 1./state->params.Scaler[i];
+  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+    (*AtomRunner)->ScaleAll(x);
+  }
+
+  // scale back box
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix scale;
+  for (int i=0;i<NDIM;i++) {
+    scale.at(i,i) = 1./state->params.Scaler[i];
+  }
+  M *= scale;
+  World::getInstance().setDomain(M);
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldScaleBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
+
+  // scale atoms
+  double x[NDIM];
+  for (int i=0;i<NDIM;i++)
+    x[i] = state->params.Scaler[i];
+  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+    (*AtomRunner)->ScaleAll(x);
+  }
+
+  // scale box
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix scale;
+  for (int i=0;i<NDIM;i++) {
+    scale.at(i,i) = state->params.Scaler[i];
+  }
+  M *= scale;
+  World::getInstance().setDomain(M);
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldScaleBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldScaleBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */

tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at

@@ -15 +15 @@
 
 AT_SETUP([Domain - scaling box with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([domain scale-box undo])
 
@@ -23 +22 @@
 AT_CHECK([../../molecuilder -i $file  --scale-box "0.5, 1., 0.9" --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29 +28 @@
 
 AT_SETUP([Domain - scaling box with Redo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([domain scale-box redo])