source: src/Actions/AtomAction/TranslateAction.cpp@ 9eb71b3

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes
Last change on this file since 9eb71b3 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • 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) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * TranslateAction.cpp
25 *
26 * Created on: May 10, 2010
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35//#include "CodePatterns/MemDebug.hpp"
36
37#include "CodePatterns/Log.hpp"
38#include "Atom/atom.hpp"
39#include "LinearAlgebra/Vector.hpp"
40#include "CodePatterns/Verbose.hpp"
41#include "World.hpp"
42
43#include <iostream>
44#include <fstream>
45#include <string>
46
47#include "Actions/AtomAction/TranslateAction.hpp"
48
49using namespace MoleCuilder;
50
51// and construct the stuff
52#include "TranslateAction.def"
53#include "Action_impl_pre.hpp"
54/** =========== define the function ====================== */
55ActionState::ptr AtomTranslateAction::performCall() {
56 Box &domain = World::getInstance().getDomain();
57 std::vector<atom *> selectedAtoms = World::getInstance().getSelectedAtoms();
58
59 // TODO: use AtomSet::translate
60 for (std::vector<atom *>::iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter) {
61 *(*iter) += params.x.get();
62 if (params.periodic.get())
63 (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
64 }
65
66 return ActionState::ptr(new AtomTranslateState(selectedAtoms, params));
67}
68
69ActionState::ptr AtomTranslateAction::performUndo(ActionState::ptr _state) {
70 AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
71 Box &domain = World::getInstance().getDomain();
72
73 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
74 *(*iter) -= state->params.x.get();
75 if (state->params.periodic.get())
76 (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
77 }
78
79 return ActionState::ptr(_state);
80}
81
82ActionState::ptr AtomTranslateAction::performRedo(ActionState::ptr _state){
83 AtomTranslateState *state = assert_cast<AtomTranslateState*>(_state.get());
84 Box &domain = World::getInstance().getDomain();
85
86 for (std::vector<atom *>::iterator iter = state->selectedAtoms.begin(); iter != state->selectedAtoms.end(); ++iter) {
87 *(*iter) += state->params.x.get();
88 if (state->params.periodic.get())
89 (*iter)->setPosition(domain.enforceBoundaryConditions((*iter)->getPosition()));
90 }
91
92 return ActionState::ptr(_state);
93}
94
95bool AtomTranslateAction::canUndo() {
96 return true;
97}
98
99bool AtomTranslateAction::shouldUndo() {
100 return true;
101}
102/** =========== end of function ====================== */
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