Changeset 0adac1 for src/Actions/AtomAction/TranslateAction.cpp

Timestamp:

Aug 13, 2010, 4:16:37 PM (14 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:

bb4408

Parents:

5f1d5b8

Message:

Added "periodic" as optional argument to TranslateAction.

• entails execution of Box::WrapPeriodically() if true.
• BUGFIX: friend declaration had wrong signature.

File:

• src/Actions/AtomAction/TranslateAction.cpp (modified) (4 diffs)

src/Actions/AtomAction/TranslateAction.cpp

@@ -37 +37 @@
 class AtomTranslateState : public ActionState {
 public:
-  AtomTranslateState(std::vector<atom*> _selectedAtoms, Vector &_v) :
+  AtomTranslateState(const std::vector<atom*> &_selectedAtoms, const Vector &_v, const bool _periodic) :
     selectedAtoms(_selectedAtoms),
-    v(_v)
+    v(_v),
+    periodic(_periodic)
   {}
   std::vector<atom*> selectedAtoms;
   Vector v;
+  bool periodic;
 };
 
@@ -54 +56 @@
 {}
 
-void AtomTranslate(Vector &x) {
+void AtomTranslate(Vector &x, bool periodic = false) {
   ValueStorage::getInstance().setCurrentValue(AtomTranslateAction::NAME, x);
+  ValueStorage::getInstance().setCurrentValue("periodic", periodic);
   ActionRegistry::getInstance().getActionByName(AtomTranslateAction::NAME)->call(Action::NonInteractive);
 };
@@ -63 +66 @@
 
   dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
+  dialog->queryBoolean("periodic", ValueStorage::getInstance().getDescription("periodic"));
 
   return dialog;
@@ -69 +73 @@
 Action::state_ptr AtomTranslateAction::performCall() {
   Vector v;
+  bool periodic = false;
+  Box &domain = World::getInstance().getDomain();
   std::vector<atom *> selectedAtoms = World::getInstance().getSelectedAtoms();
 
   ValueStorage::getInstance().queryCurrentValue(NAME, v);
+  if (!ValueStorage::getInstance().queryCurrentValue("periodic", periodic, true))
+    periodic = false;
 
   // TODO: use AtomSet::translate
   for (std::vector<atom *>::iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter) {
     *(*iter) += v;
+    if (periodic)
+      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
   }
-  return Action::state_ptr(new AtomTranslateState(selectedAtoms, v));
+
+  return Action::state_ptr(new AtomTranslateState(selectedAtoms, v, periodic));
 }
 
 Action::state_ptr AtomTranslateAction::performUndo(Action::state_ptr _state) {
   AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
+  Box &domain = World::getInstance().getDomain();
 
   for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
     *(*iter) -= state->v;
+    if (state->periodic)
+      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
   }
 
-  return Action::state_ptr(new AtomTranslateState(state->selectedAtoms, state->v));
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr AtomTranslateAction::performRedo(Action::state_ptr _state){
   AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
+  Box &domain = World::getInstance().getDomain();
 
   for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
     *(*iter) += state->v;
+    if (state->periodic)
+      (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
   }
 
-  return Action::state_ptr(new AtomTranslateState(state->selectedAtoms, state->v));
+  return Action::state_ptr(_state);
 }