source: src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp@ bcf653

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 bcf653 was bcf653, checked in by Frederik Heber <heber@…>, 14 years ago

Added copyright note to each .cpp file and an extensive one to builder.cpp.

  • Property mode set to 100644
File size: 4.8 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * RotateAroundSelfByAngleAction.cpp
10 *
11 * Created on: Aug 06, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Helpers/MemDebug.hpp"
21
22#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
23#include "Actions/ActionRegistry.hpp"
24#include "Helpers/Log.hpp"
25#include "Helpers/Verbose.hpp"
26#include "LinearAlgebra/Line.hpp"
27#include "LinearAlgebra/Vector.hpp"
28#include "atom.hpp"
29#include "molecule.hpp"
30
31
32#include <iostream>
33#include <fstream>
34#include <string>
35
36using namespace std;
37
38#include "UIElements/UIFactory.hpp"
39#include "UIElements/Dialog.hpp"
40#include "Actions/ValueStorage.hpp"
41
42/****** MoleculeRotateAroundSelfByAngleAction *****/
43
44// memento to remember the state when undoing
45
46class MoleculeRotateAroundSelfByAngleState : public ActionState {
47public:
48 MoleculeRotateAroundSelfByAngleState(molecule * const _mol, const Vector &_Axis, const double _alpha) :
49 mol(_mol),
50 Axis(_Axis),
51 alpha(_alpha)
52 {}
53 molecule* const mol;
54 Vector Axis;
55 double alpha;
56};
57
58const char MoleculeRotateAroundSelfByAngleAction::NAME[] = "rotate-self";
59
60MoleculeRotateAroundSelfByAngleAction::MoleculeRotateAroundSelfByAngleAction() :
61 Action(NAME)
62{}
63
64MoleculeRotateAroundSelfByAngleAction::~MoleculeRotateAroundSelfByAngleAction()
65{}
66
67void MoleculeRotateAroundSelfByAngle(const Vector &Axis, const double angle) {
68 ValueStorage::getInstance().setCurrentValue(MoleculeRotateAroundSelfByAngleAction::NAME, angle);
69 ValueStorage::getInstance().setCurrentValue("position", Axis);
70 ActionRegistry::getInstance().getActionByName(MoleculeRotateAroundSelfByAngleAction::NAME)->call(Action::NonInteractive);
71};
72
73Dialog* MoleculeRotateAroundSelfByAngleAction::fillDialog(Dialog *dialog) {
74 ASSERT(dialog,"No Dialog given when filling action dialog");
75
76 dialog->queryDouble(NAME, ValueStorage::getInstance().getDescription(NAME));
77 dialog->queryVector("position", false, ValueStorage::getInstance().getDescription(NAME));
78
79 return dialog;
80}
81
82Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performCall() {
83 molecule *mol = NULL;
84 double alpha = 0.;
85 Vector Axis;
86
87 // obtain angle and axis around which rotate
88 ValueStorage::getInstance().queryCurrentValue(NAME, alpha);
89 ValueStorage::getInstance().queryCurrentValue("position", Axis);
90
91 // check whether a single atom and molecule is selected
92 if (World::getInstance().getSelectedMolecules().size() != 1)
93 return Action::failure;
94 mol = World::getInstance().beginMoleculeSelection()->second;
95
96 // check whether Axis is valid
97 if (Axis.IsZero())
98 return Action::failure;
99
100 // convert from degrees to radian
101 alpha *= M_PI/180.;
102
103 // Creation Line that is the rotation axis
104 Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
105 Line RotationAxis(*CenterOfGravity, Axis);
106 delete(CenterOfGravity);
107 DoLog(0) && (Log() << Verbose(0) << "Rotate around self by " << alpha << " along " << RotationAxis << "." << endl);
108
109 for (molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
110 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), alpha));
111 }
112 DoLog(0) && (Log() << Verbose(0) << "done." << endl);
113
114 return Action::state_ptr(new MoleculeRotateAroundSelfByAngleState(mol, Axis, alpha));
115}
116
117Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performUndo(Action::state_ptr _state) {
118 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
119
120 Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
121 Line RotationAxis(*CenterOfGravity, state->Axis);
122 delete(CenterOfGravity);
123
124 for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
125 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->alpha));
126 }
127
128 return Action::state_ptr(_state);
129}
130
131Action::state_ptr MoleculeRotateAroundSelfByAngleAction::performRedo(Action::state_ptr _state){
132 MoleculeRotateAroundSelfByAngleState *state = assert_cast<MoleculeRotateAroundSelfByAngleState*>(_state.get());
133
134 Vector *CenterOfGravity = state->mol->DetermineCenterOfGravity();
135 Line RotationAxis(*CenterOfGravity, state->Axis);
136 delete(CenterOfGravity);
137
138 for (molecule::iterator iter = state->mol->begin(); iter != state->mol->end(); ++iter) {
139 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->alpha));
140 }
141
142 return Action::state_ptr(_state);
143}
144
145bool MoleculeRotateAroundSelfByAngleAction::canUndo() {
146 return true;
147}
148
149bool MoleculeRotateAroundSelfByAngleAction::shouldUndo() {
150 return true;
151}
152
153const string MoleculeRotateAroundSelfByAngleAction::getName() {
154 return NAME;
155}
Note: See TracBrowser for help on using the repository browser.