source: src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp@ 8f4df1

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
Last change on this file since 8f4df1 was 8f4df1, checked in by Frederik Heber <heber@…>, 14 years ago

Merge branch 'AtomicPositionEncapsulation' into stable

Conflicts:

src/Actions/AtomAction/ChangeElementAction.cpp
src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp
src/Makefile.am
src/UIElements/TextUI/TextDialog.cpp
src/analysis_correlation.hpp
src/atom.cpp
src/atom_atominfo.hpp
src/bond.cpp
src/boundary.cpp
src/molecule_geometry.cpp
src/tesselation.cpp
src/tesselationhelpers.cpp
src/triangleintersectionlist.cpp
src/unittests/Makefile.am

  • fixed #includes due to moves to Helpers and LinearAlgebra
  • moved VectorInterface.* and vector_ops.* to LinearAlgebra
  • no more direct access of atom::node, remapped to set/getPosition()
  • no more direct access to atom::type, remapped to set/getType() (also in atom due to derivation and atominfo::AtomicElement is private not protected).
  • Property mode set to 100644
File size: 4.5 KB
Line 
1/*
2 * RotateAroundSelfByAngleAction.cpp
3 *
4 * Created on: Aug 06, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "Helpers/Log.hpp"
13#include "Helpers/Verbose.hpp"
14#include "LinearAlgebra/Line.hpp"
15#include "LinearAlgebra/Vector.hpp"
16#include "atom.hpp"
17#include "molecule.hpp"
18
19
20#include <iostream>
21#include <fstream>
22#include <string>
23
24using namespace std;
25
26#include "UIElements/UIFactory.hpp"
27#include "UIElements/Dialog.hpp"
28#include "Actions/ValueStorage.hpp"
29
30/****** MoleculeRotateAroundSelfByAngleAction *****/
31
32// memento to remember the state when undoing
33
34class MoleculeRotateAroundSelfByAngleState : public ActionState {
35public:
36 MoleculeRotateAroundSelfByAngleState(molecule * const _mol, const Vector &_Axis, const double _alpha) :
37 mol(_mol),
38 Axis(_Axis),
39 alpha(_alpha)
40 {}
41 molecule* const mol;
42 Vector Axis;
43 double alpha;
44};
45
46const char MoleculeRotateAroundSelfByAngleAction::NAME[] = "rotate-self";
47
48MoleculeRotateAroundSelfByAngleAction::MoleculeRotateAroundSelfByAngleAction() :
49 Action(NAME)
50{}
51
52MoleculeRotateAroundSelfByAngleAction::~MoleculeRotateAroundSelfByAngleAction()
53{}
54
55void MoleculeRotateAroundSelfByAngle(const Vector &Axis, const double angle) {
56 ValueStorage::getInstance().setCurrentValue(MoleculeRotateAroundSelfByAngleAction::NAME, angle);
57 ValueStorage::getInstance().setCurrentValue("position", Axis);
58 ActionRegistry::getInstance().getActionByName(MoleculeRotateAroundSelfByAngleAction::NAME)->call(Action::NonInteractive);
59};
60
61Dialog* MoleculeRotateAroundSelfByAngleAction::fillDialog(Dialog *dialog) {
62 ASSERT(dialog,"No Dialog given when filling action dialog");
63
64 dialog->queryDouble(NAME, MapOfActions::getInstance().getDescription(NAME));
65 dialog->queryVector("position", false, MapOfActions::getInstance().getDescription(NAME));
66
67 return dialog;
68}
69
70Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performCall() {
71 molecule *mol = NULL;
72 double alpha = 0.;
73 Vector Axis;
74
75 // obtain angle and axis around which rotate
76 ValueStorage::getInstance().queryCurrentValue(NAME, alpha);
77 ValueStorage::getInstance().queryCurrentValue("position", Axis);
78
79 // check whether a single atom and molecule is selected
80 if (World::getInstance().getSelectedMolecules().size() != 1)
81 return Action::failure;
82 mol = World::getInstance().beginMoleculeSelection()->second;
83
84 // check whether Axis is valid
85 if (Axis.IsZero())
86 return Action::failure;
87
88 // convert from degrees to radian
89 alpha *= M_PI/180.;
90
91 // Creation Line that is the rotation axis
92 Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
93 Line RotationAxis(*CenterOfGravity, Axis);
94 delete(CenterOfGravity);
95 DoLog(0) && (Log() << Verbose(0) << "Rotate around self by " << alpha << " along " << RotationAxis << "." << endl);
96
97 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
98 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), alpha));
99 }
100 DoLog(0) && (Log() << Verbose(0) << "done." << endl);
101
102 return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, Axis, alpha));
103}
104
105Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performUndo(Action::state_ptr _state) {
106 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
107
108 Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
109 Line RotationAxis(*CenterOfGravity, state->Axis);
110 delete(CenterOfGravity);
111
112 for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
113 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->alpha));
114 }
115
116 return Action::state_ptr(_state);
117}
118
119Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performRedo(Action::state_ptr _state){
120 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
121
122 Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
123 Line RotationAxis(*CenterOfGravity, state->Axis);
124 delete(CenterOfGravity);
125
126 for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
127 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->alpha));
128 }
129
130 return Action::state_ptr(_state);
131}
132
133bool MoleculeRotateAroundSelfByAngleAction::canUndo() {
134 return true;
135}
136
137bool MoleculeRotateAroundSelfByAngleAction::shouldUndo() {
138 return true;
139}
140
141const string MoleculeRotateAroundSelfByAngleAction::getName() {
142 return NAME;
143}
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