Changeset b8463f
- Timestamp:
- Feb 8, 2015, 11:23:22 AM (10 years ago)
- 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:
- 5dcb3c
- Parents:
- 2e7afe
- git-author:
- Frederik Heber <heber@…> (02/08/15 11:19:55)
- git-committer:
- Frederik Heber <heber@…> (02/08/15 11:23:22)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp
r2e7afe rb8463f 62 62 } 63 63 64 // check whether Axis is valid 65 if (params.Axis.get().IsZero()) { 66 STATUS("Rotation Axis must not be zero."); 67 return Action::failure; 68 } 69 70 // convert from degrees to radian 71 const double angle_radian = params.angle.get() * M_PI/180.; 72 64 73 // go through all selected molecules 65 74 BOOST_FOREACH(molecule *mol, selectedMolecules) { 66 // check whether Axis is valid67 if (params.Axis.get().IsZero()) {68 STATUS("Rotation Axis must not be zero.");69 return Action::failure;70 }71 72 // convert from degrees to radian73 params.angle.set(params.angle.get() * M_PI/180.);74 75 75 // Creation Line that is the rotation axis 76 76 const Vector CenterOfGravity = mol->DetermineCenterOfGravity(); 77 LOG( 0, "Center of gravity is " << CenterOfGravity << ".");77 LOG(3, "DEBUG: Center of gravity is " << CenterOfGravity << "."); 78 78 Line RotationAxis(CenterOfGravity, params.Axis.get()); 79 LOG( 0, "Rotate " << mol->getName() << " around self by " << params.angle.get()<< " radian around axis " << RotationAxis << ".");79 LOG(2, "DEBUG: Rotate " << mol->getName() << " around self by " << angle_radian << " radian around axis " << RotationAxis << "."); 80 80 81 81 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) { 82 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), params.angle.get()));82 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), angle_radian)); 83 83 } 84 LOG( 0, "done.");84 LOG(2, "DEBUG: Rotatating of " << mol->getName() << " done."); 85 85 } 86 86 … … 91 91 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get()); 92 92 93 // convert from degrees to radian 94 const double angle_radian = -state->params.angle.get() * M_PI/180.; 95 93 96 BOOST_FOREACH(molecule *mol, state->selectedMolecules) { 94 97 const Vector CenterOfGravity = mol->DetermineCenterOfGravity(); 95 98 LOG(0, "Center of gravity is " <<CenterOfGravity << "."); 96 99 Line RotationAxis(CenterOfGravity, state->params.Axis.get()); 97 LOG(0, "Rotate " << mol->getName() << " around self by " << -state->params.angle.get()<< " radian around axis " << RotationAxis << ".");100 LOG(0, "Rotate " << mol->getName() << " around self by " << angle_radian << " radian around axis " << RotationAxis << "."); 98 101 99 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) { 100 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->params.angle.get())); 101 } 102 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) 103 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), angle_radian)); 102 104 } 103 105 … … 108 110 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get()); 109 111 112 // convert from degrees to radian 113 const double angle_radian = state->params.angle.get() * M_PI/180.; 114 110 115 BOOST_FOREACH(molecule *mol, state->selectedMolecules) { 111 116 const Vector CenterOfGravity = mol->DetermineCenterOfGravity(); 112 117 LOG(0, "Center of gravity is " << CenterOfGravity << "."); 113 118 Line RotationAxis(CenterOfGravity, state->params.Axis.get()); 114 LOG(0, "Rotate " << mol->getName() << " around self by " << state->params.angle.get()<< " radian around axis " << RotationAxis << ".");119 LOG(0, "Rotate " << mol->getName() << " around self by " << angle_radian << " radian around axis " << RotationAxis << "."); 115 120 116 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) { 117 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->params.angle.get())); 118 } 121 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) 122 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), angle_radian)); 119 123 } 120 124
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