Changeset 4a06d6 for src/Actions/MoleculeAction

Timestamp:

Aug 6, 2010, 4:46:36 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:

90bc51

Parents:

e0ba10

git-author:

Frederik Heber <heber@…> (08/06/10 16:45:09)

git-committer:

Frederik Heber <heber@…> (08/06/10 16:46:36)

Message:

FIX: friend function of RotateAroundOriginByAngleAction had wrong signature.

• also fixed RotateAroundOriginByAngleAction::performCall(): RotationAxis and "done" out of loop.

Location:

src/Actions/MoleculeAction

Files:

• RotateAroundOriginByAngleAction.cpp (modified) (2 diffs)
• RotateAroundOriginByAngleAction.hpp (modified) (1 diff)

src/Actions/MoleculeAction/RotateAroundOriginByAngleAction.cpp

@@ -52 +52 @@
 {}
 
-void MoleculeRotateAroundOriginByAngle(double angle) {
+void MoleculeRotateAroundOriginByAngle(const Vector &Axis, double angle) {
   ValueStorage::getInstance().setCurrentValue(MoleculeRotateAroundOriginByAngleAction::NAME, angle);
+  ValueStorage::getInstance().setCurrentValue("position", Axis);
   ActionRegistry::getInstance().getActionByName(MoleculeRotateAroundOriginByAngleAction::NAME)->call(Action::NonInteractive);
 };
@@ -82 +83 @@
   alpha *= M_PI/180.;
 
+  // Creation Line that is the rotation axis
+  Line RotationAxis(Vector(0.,0.,0.), Axis);
+
   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;
 
-    // Creation Line that is the rotation axis
-    Line RotationAxis(Vector(0.,0.,0.), Axis);
-
     for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
       *((*iter)->node) = RotationAxis.rotateVector(*((*iter)->node), alpha);
     }
-    DoLog(0) && (Log() << Verbose(0) << "done." << endl);
   }
+  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
   return Action::state_ptr(new MoleculeRotateAroundOriginByAngleState(World::getInstance().getSelectedMolecules(), Axis, alpha));
 }

src/Actions/MoleculeAction/RotateAroundOriginByAngleAction.hpp

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