Changeset de7d1d

Timestamp:

Oct 14, 2011, 10:44:10 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:

7b4a29

Parents:

23526c

git-author:

Frederik Heber <heber@…> (09/14/11 15:58:15)

git-committer:

Frederik Heber <heber@…> (10/14/11 10:44:10)

Message:

Added Undo/Redo capabilities to CenterOnEdgeAction.

• adapted regression test.

Files:

• src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) (4 diffs)
• src/Actions/WorldAction/CenterOnEdgeAction.def (modified) (2 diffs)
• tests/regression/Domain/CenterOnEdge/post/test-undo.conf (added)
• tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) (5 diffs)

src/Actions/WorldAction/CenterOnEdgeAction.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 "atom.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
+#include "molecule.hpp"
 #include "World.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
 
 #include <iostream>
 #include <string>
+#include <vector>
 
 #include "Actions/WorldAction/CenterOnEdgeAction.hpp"
@@ -44 +52 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
+  oa << matrix;
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
+    OldPositions.push_back(
+        boost::shared_ptr<Vector>(new Vector(
+            (*AtomRunner)->getPosition()
+            ))
+        );
+
   // get maximum and minimum
-  vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
   ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present.");
-  vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+  std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
   Min = (*AtomRunner)->getPosition();
   Max = (*AtomRunner)->getPosition();
@@ -67 +88 @@
   World::getInstance().setDomain(domain);
   // translate all atoms, such that Min is aty (0,0,0)
-  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
+  for (std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
     *(*AtomRunner) -= Min;
 
@@ -73 +94 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldCenterOnEdgeState *UndoState =
+      new WorldCenterOnEdgeState(
+          undostream.str(),
+          Min,
+          Max,
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldCenterOnEdgeAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldCenterOnEdgeState *state = assert_cast<WorldCenterOnEdgeState*>(_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);
+
+  // translate all atoms back
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) += state->Min;
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldCenterOnEdgeAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldCenterOnEdgeState *state = assert_cast<WorldCenterOnEdgeState*>(_state.get());
+
+  // set new box size
+  RealSpaceMatrix rmatrix;
+  for (int i=0;i<NDIM;i++) {
+    double tmp = state->Max[i]-state->Min[i];
+    tmp = fabs(tmp)>=1. ? tmp : 1.0;
+    rmatrix.at(i,i) = tmp;
+  }
+  World::getInstance().setDomain(rmatrix);
+  // translate all atoms, such that Min is aty (0,0,0)
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) -= state->Min;
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldCenterOnEdgeAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldCenterOnEdgeAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */

src/Actions/WorldAction/CenterOnEdgeAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
-
+#include "LinearAlgebra/Vector.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18 +18 @@
 #undef paramreferences
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)(Vector)(Vector)
+#define statereferences (undostring)(Min)(Max)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at

@@ -7 +7 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
@@ -15 +15 @@
 
 AT_SETUP([Domain - set domain to minimum size with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([domain center-edge undo])
 
@@ -21 +20 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O --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/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29 +28 @@
 
 AT_SETUP([Domain - set domain to minimum size with Redo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([domain center-edge redo])
 
@@ -35 +33 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])