source: src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp@ 3e2225f

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 3e2225f was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 3.2 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 * RotateAroundOriginByAngleAction.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 "CodePatterns/MemDebug.hpp"
21
22#include "CodePatterns/Log.hpp"
23#include "CodePatterns/Verbose.hpp"
24#include "LinearAlgebra/Line.hpp"
25#include "LinearAlgebra/Vector.hpp"
26#include "molecule.hpp"
27
28
29#include <cmath>
30#include <iostream>
31#include <fstream>
32#include <string>
33
34using namespace std;
35
36#include "Actions/AtomAction/RotateAroundOriginByAngleAction.hpp"
37
38// and construct the stuff
39#include "RotateAroundOriginByAngleAction.def"
40#include "Action_impl_pre.hpp"
41/** =========== define the function ====================== */
42Action::state_ptr AtomRotateAroundOriginByAngleAction::performCall() {
43 std::vector<atom *> selectedAtoms = World::getInstance().getSelectedAtoms();
44
45 // obtain information
46 getParametersfromValueStorage();
47
48 // check whether Axis is valid
49 if (params.Axis.IsZero())
50 return Action::failure;
51
52 // convert from degrees to radian
53 params.angle *= M_PI/180.;
54
55 // Creation Line that is the rotation axis
56 Line RotationAxis(Vector(0.,0.,0.), params.Axis);
57
58 DoLog(0) && (Log() << Verbose(0) << "Rotate around origin by " << params.angle << " radian, axis from origin to " << params.Axis << "." << endl);
59 // TODO: use AtomSet::rotate?
60 for (std::vector<atom *>::iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter) {
61 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), params.angle));
62 }
63 DoLog(0) && (Log() << Verbose(0) << "done." << endl);
64 return Action::state_ptr(new AtomRotateAroundOriginByAngleState(World::getInstance().getSelectedAtoms(), params));
65}
66
67Action::state_ptr AtomRotateAroundOriginByAngleAction::performUndo(Action::state_ptr _state) {
68 AtomRotateAroundOriginByAngleState *state = assert_cast<AtomRotateAroundOriginByAngleState*>(_state.get());
69
70 // Creation Line that is the rotation axis
71 Line RotationAxis(Vector(0.,0.,0.), state->params.Axis);
72
73 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
74 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), -state->params.angle));
75 }
76
77 return Action::state_ptr(_state);
78}
79
80Action::state_ptr AtomRotateAroundOriginByAngleAction::performRedo(Action::state_ptr _state){
81 AtomRotateAroundOriginByAngleState *state = assert_cast<AtomRotateAroundOriginByAngleState*>(_state.get());
82
83 // Creation Line that is the rotation axis
84 Line RotationAxis(Vector(0.,0.,0.), state->params.Axis);
85
86 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
87 (*iter)->setPosition(RotationAxis.rotateVector((*iter)->getPosition(), state->params.angle));
88 }
89
90 return Action::state_ptr(_state);
91}
92
93bool AtomRotateAroundOriginByAngleAction::canUndo() {
94 return true;
95}
96
97bool AtomRotateAroundOriginByAngleAction::shouldUndo() {
98 return true;
99}
100/** =========== end of function ====================== */
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