Changeset 2204b0

Timestamp:

Aug 6, 2010, 3:25:16 PM (15 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:

e97a44

Parents:

4bb63c

Message:

Added Undo/Redo capability to rotate-origin and rotate-self Actions.

Location:

src/Actions/MoleculeAction

Files:

• RotateAroundOriginByAngleAction.cpp (modified) (3 diffs)
• RotateAroundSelfByAngleAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/RotateAroundOriginByAngleAction.cpp

@@ -31 +31 @@
 // memento to remember the state when undoing
 
-//class MoleculeRotateAroundOriginByAngleState : public ActionState {
-//public:
-//  MoleculeRotateAroundOriginByAngleState(molecule* _mol,std::string _lastName) :
-//    mol(_mol),
-//    lastName(_lastName)
-//  {}
-//  molecule* mol;
-//  std::string lastName;
-//};
+class MoleculeRotateAroundOriginByAngleState : public ActionState {
+public:
+  MoleculeRotateAroundOriginByAngleState(const std::vector<molecule*> &_molecules,const Vector &_Axis, const double _alpha) :
+    molecules(_molecules),
+    Axis(_Axis),
+    alpha(_alpha)
+  {}
+  std::vector<molecule*> molecules;
+  Vector Axis;
+  double alpha;
+};
 
 const char MoleculeRotateAroundOriginByAngleAction::NAME[] = "rotate-origin";
@@ -73 +75 @@
   ValueStorage::getInstance().queryCurrentValue("position", Axis);
 
-  DoLog(0) && (Log() << Verbose(0) << "Rotate around origin by " << alpha << ", axis from origin to " << Axis << "." << endl);
+  // check whether Axis is valid
+  if (Axis.IsZero())
+    return Action::failure;
+
+  // convert from degrees to radian
+  alpha *= M_PI/180.;
+
+  DoLog(0) && (Log() << Verbose(0) << "Rotate around origin by " << alpha << " radian, axis from origin to " << Axis << "." << endl);
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;
@@ -85 +94 @@
     DoLog(0) && (Log() << Verbose(0) << "done." << endl);
   }
-  return Action::success;
+  return Action::state_ptr(new MoleculeRotateAroundOriginByAngleState(World::getInstance().getSelectedMolecules(), Axis, alpha));
 }
 
 Action::state_ptr MoleculeRotateAroundOriginByAngleAction::performUndo(Action::state_ptr _state) {
-//  MoleculeRotateOriginState *state = assert_cast<MoleculeRotateOriginState*>(_state.get());
+  MoleculeRotateAroundOriginByAngleState *state = assert_cast<MoleculeRotateAroundOriginByAngleState*>(_state.get());
+  molecule *mol = NULL;
 
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
+  for (std::vector<molecule *>::const_iterator iter = state->molecules.begin(); iter != state->molecules.end(); ++iter) {
+    mol = *iter;
 
-  return Action::failure;
+    // Creation Line that is the rotation axis
+    Line RotationAxis(Vector(0.,0.,0.), state->Axis);
+
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      *((*iter)->node) = RotationAxis.rotateVector(*((*iter)->node), -state->alpha);
+    }
+  }
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr MoleculeRotateAroundOriginByAngleAction::performRedo(Action::state_ptr _state){
-  // Undo and redo have to do the same for this action
-  return performUndo(_state);
+  MoleculeRotateAroundOriginByAngleState *state = assert_cast<MoleculeRotateAroundOriginByAngleState*>(_state.get());
+  molecule *mol = NULL;
+
+  for (std::vector<molecule *>::const_iterator iter = state->molecules.begin(); iter != state->molecules.end(); ++iter) {
+    mol = *iter;
+
+    // Creation Line that is the rotation axis
+    Line RotationAxis(Vector(0.,0.,0.), state->Axis);
+
+    for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      *((*iter)->node) = RotationAxis.rotateVector(*((*iter)->node), state->alpha);
+    }
+  }
+
+  return Action::state_ptr(_state);
 }
 
 bool MoleculeRotateAroundOriginByAngleAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool MoleculeRotateAroundOriginByAngleAction::shouldUndo() {
-  return false;
+  return true;
 }
 

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp

@@ -32 +32 @@
 // memento to remember the state when undoing
 
-//class MoleculeRotateAroundSelfByAngleState : public ActionState {
-//public:
-//  MoleculeRotateAroundSelfByAngleState(molecule* _mol,std::string _lastName) :
-//    mol(_mol),
-//    lastName(_lastName)
-//  {}
-//  molecule* mol;
-//  std::string lastName;
-//};
+class MoleculeRotateAroundSelfByAngleState : public ActionState {
+public:
+    MoleculeRotateAroundSelfByAngleState(molecule * const _mol, const double _alpha) :
+      mol(_mol),
+      alpha(_alpha)
+    {}
+    molecule* const mol;
+    double alpha;
+};
 
 const char MoleculeRotateAroundSelfByAngleAction::NAME[] = "rotate-self";
@@ -88 +88 @@
   DoLog(0) && (Log() << Verbose(0) << "done." << endl);
 
-  return Action::success;
+  return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, alpha));
 }
 
 Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performUndo(Action::state_ptr _state) {
-//  MoleculeRotateOriginState *state = assert_cast<MoleculeRotateOriginState*>(_state.get());
+  MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
 
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
+  Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
+  Line RotationAxis(*CenterOfGravity, (World::getInstance().beginAtomSelection()->second)->x);
+  delete(CenterOfGravity);
 
-  return Action::failure;
+  for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
+    *((*iter)->node) = RotationAxis.rotateVector(*((*iter)->node), -state->alpha);
+  }
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performRedo(Action::state_ptr _state){
-  // Undo and redo have to do the same for this action
-  return performUndo(_state);
+  MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
+
+  Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
+  Line RotationAxis(*CenterOfGravity, (World::getInstance().beginAtomSelection()->second)->x);
+  delete(CenterOfGravity);
+
+  for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
+    *((*iter)->node) = RotationAxis.rotateVector(*((*iter)->node), state->alpha);
+  }
+
+  return Action::state_ptr(_state);
 }
 
 bool MoleculeRotateAroundSelfByAngleAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool MoleculeRotateAroundSelfByAngleAction::shouldUndo() {
-  return false;
+  return true;
 }