source: src/Actions/AtomAction/TranslateAction.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: 3.8 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 * TranslateAction.cpp
10 *
11 * Created on: May 10, 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/AtomAction/TranslateAction.hpp"
23#include "Actions/ActionRegistry.hpp"
24#include "Helpers/Log.hpp"
25#include "atom.hpp"
26#include "LinearAlgebra/Vector.hpp"
27#include "Helpers/Verbose.hpp"
28#include "World.hpp"
29
30#include <iostream>
31#include <fstream>
32#include <string>
33
34using namespace std;
35
36#include "UIElements/UIFactory.hpp"
37#include "UIElements/Dialog.hpp"
38#include "Actions/ValueStorage.hpp"
39
40/****** AtomTranslateAction *****/
41
42// memento to remember the state when undoing
43
44class AtomTranslateState : public ActionState {
45public:
46 AtomTranslateState(const std::vector<atom*> &_selectedAtoms, const Vector &_v, const bool _periodic) :
47 selectedAtoms(_selectedAtoms),
48 v(_v),
49 periodic(_periodic)
50 {}
51 std::vector<atom*> selectedAtoms;
52 Vector v;
53 bool periodic;
54};
55
56const char AtomTranslateAction::NAME[] = "translate-atoms";
57
58AtomTranslateAction::AtomTranslateAction() :
59 Action(NAME)
60{}
61
62AtomTranslateAction::~AtomTranslateAction()
63{}
64
65void AtomTranslate(Vector &x, bool periodic = false) {
66 ValueStorage::getInstance().setCurrentValue(AtomTranslateAction::NAME, x);
67 ValueStorage::getInstance().setCurrentValue("periodic", periodic);
68 ActionRegistry::getInstance().getActionByName(AtomTranslateAction::NAME)->call(Action::NonInteractive);
69};
70
71Dialog* AtomTranslateAction::fillDialog(Dialog *dialog) {
72 ASSERT(dialog,"No Dialog given when filling action dialog");
73
74 dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
75 dialog->queryBoolean("periodic", ValueStorage::getInstance().getDescription("periodic"));
76
77 return dialog;
78}
79
80Action::state_ptr AtomTranslateAction::performCall() {
81 Vector v;
82 bool periodic = false;
83 Box &domain = World::getInstance().getDomain();
84 std::vector<atom *> selectedAtoms = World::getInstance().getSelectedAtoms();
85
86 ValueStorage::getInstance().queryCurrentValue(NAME, v);
87 if (!ValueStorage::getInstance().queryCurrentValue("periodic", periodic, true))
88 periodic = false;
89
90 // TODO: use AtomSet::translate
91 for (std::vector<atom *>::iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter) {
92 *(*iter) += v;
93 if (periodic)
94 (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
95 }
96
97 return Action::state_ptr(new AtomTranslateState(selectedAtoms, v, periodic));
98}
99
100Action::state_ptr AtomTranslateAction::performUndo(Action::state_ptr _state) {
101 AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
102 Box &domain = World::getInstance().getDomain();
103
104 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
105 *(*iter) -= state->v;
106 if (state->periodic)
107 (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
108 }
109
110 return Action::state_ptr(_state);
111}
112
113Action::state_ptr AtomTranslateAction::performRedo(Action::state_ptr _state){
114 AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
115 Box &domain = World::getInstance().getDomain();
116
117 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
118 *(*iter) += state->v;
119 if (state->periodic)
120 (*iter)->setPosition(domain.WrapPeriodically((*iter)->getPosition()));
121 }
122
123 return Action::state_ptr(_state);
124}
125
126bool AtomTranslateAction::canUndo() {
127 return true;
128}
129
130bool AtomTranslateAction::shouldUndo() {
131 return true;
132}
133
134const string AtomTranslateAction::getName() {
135 return NAME;
136}
Note: See TracBrowser for help on using the repository browser.