Changeset 90bc51 for src/Actions/MoleculeAction

Timestamp:

Aug 6, 2010, 4:48:21 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:

31db5b

Parents:

4a06d6

Message:

FIX: RotateAroundSelfByAngleAction also gets position, using a selected atom is nonsense.

• fixed friend signature
• fixed state

Location:

src/Actions/MoleculeAction

Files:

• RotateAroundSelfByAngleAction.cpp (modified) (7 diffs)
• RotateAroundSelfByAngleAction.hpp (modified) (1 diff)

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp

@@ -34 +34 @@
 class MoleculeRotateAroundSelfByAngleState : public ActionState {
 public:
-    MoleculeRotateAroundSelfByAngleState(molecule * const _mol, const double _alpha) :
+    MoleculeRotateAroundSelfByAngleState(molecule * const _mol, const Vector &_Axis, const double _alpha) :
       mol(_mol),
+      Axis(_Axis),
       alpha(_alpha)
     {}
     molecule* const mol;
+    Vector Axis;
     double alpha;
 };
@@ -51 +53 @@
 {}
 
-void MoleculeRotateAroundSelfByAngle(double angle) {
+void MoleculeRotateAroundSelfByAngle(const Vector &Axis, const double angle) {
   ValueStorage::getInstance().setCurrentValue(MoleculeRotateAroundSelfByAngleAction::NAME, angle);
+  ValueStorage::getInstance().setCurrentValue("position", Axis);
   ActionRegistry::getInstance().getActionByName(MoleculeRotateAroundSelfByAngleAction::NAME)->call(Action::NonInteractive);
 };
@@ -60 +63 @@
 
   dialog->queryDouble(NAME, MapOfActions::getInstance().getDescription(NAME));
+  dialog->queryVector("position", false, MapOfActions::getInstance().getDescription(NAME));
 
   return dialog;
@@ -67 +71 @@
   molecule *mol = NULL;
   double alpha = 0.;
+  Vector Axis;
 
-  // obtain angle around which rotate
+  // obtain angle and axis around which rotate
   ValueStorage::getInstance().queryCurrentValue(NAME, alpha);
+  ValueStorage::getInstance().queryCurrentValue("position", Axis);
 
   // check whether a single atom and molecule is selected
-  if ((World::getInstance().getSelectedAtoms().size() != 1) || (World::getInstance().getSelectedMolecules().size() != 1))
+  if (World::getInstance().getSelectedMolecules().size() != 1)
+    return Action::failure;
+  mol = World::getInstance().beginMoleculeSelection()->second;
+
+  // check whether Axis is valid
+  if (Axis.IsZero())
     return Action::failure;
 
-  DoLog(0) && (Log() << Verbose(0) << "Rotate around self by " << alpha << "." << endl);
-  mol = World::getInstance().beginMoleculeSelection()->second;
+  // convert from degrees to radian
+  alpha *= M_PI/180.;
 
   // Creation Line that is the rotation axis
   Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, (World::getInstance().beginAtomSelection()->second)->x);
+  Line RotationAxis(*CenterOfGravity, Axis);
   delete(CenterOfGravity);
+  DoLog(0) && (Log() << Verbose(0) << "Rotate around self by " << alpha << " along " << RotationAxis << "." << endl);
 
   for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
@@ -88 +100 @@
   DoLog(0) && (Log() << Verbose(0) << "done." << endl);
 
-  return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, alpha));
+  return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, Axis, alpha));
 }
 
@@ -95 +107 @@
 
   Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, (World::getInstance().beginAtomSelection()->second)->x);
+  Line RotationAxis(*CenterOfGravity, state->Axis);
   delete(CenterOfGravity);
 
@@ -109 +121 @@
 
   Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
-  Line RotationAxis(*CenterOfGravity, (World::getInstance().beginAtomSelection()->second)->x);
+  Line RotationAxis(*CenterOfGravity, state->Axis);
   delete(CenterOfGravity);
 

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp

@@ -17 +17 @@
 
 class MoleculeRotateAroundSelfByAngleAction : public Action {
-  friend void MoleculeRotateAroundSelfByAngle(double angle);
+  friend void MoleculeRotateAroundSelfByAngle(const Vector &Axis, const double angle);
 
 public: