source: src/Actions/WorldAction/AddEmptyBoundaryAction.cpp@ d93d2c

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Last change on this file since d93d2c was 26b4d62, checked in by Frederik Heber <heber@…>, 11 years ago

All Actions now give correct failure status via STATUS() macro.

  • Property mode set to 100644
File size: 5.2 KB
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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 * AddEmptyBoundaryAction.cpp
25 *
26 * Created on: May 8, 2010
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35// include headers that implement a archive in simple text format
36#include <boost/archive/text_oarchive.hpp>
37#include <boost/archive/text_iarchive.hpp>
38#include "boost/serialization/vector.hpp"
39
40#include "CodePatterns/MemDebug.hpp"
41
42#include "Atom/atom.hpp"
43#include "Box.hpp"
44#include "CodePatterns/Log.hpp"
45#include "LinearAlgebra/MatrixContent.hpp"
46#include "LinearAlgebra/RealSpaceMatrix.hpp"
47#include "LinearAlgebra/Vector.hpp"
48#include "World.hpp"
49
50#include <iostream>
51#include <string>
52#include <vector>
53
54#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
55
56using namespace MoleCuilder;
57
58// and construct the stuff
59#include "AddEmptyBoundaryAction.def"
60#include "Action_impl_pre.hpp"
61/** =========== define the function ====================== */
62ActionState::ptr WorldAddEmptyBoundaryAction::performCall() {
63 Vector Min;
64 Vector Max;
65 int j=0;
66
67 // create undo domain
68 std::stringstream undostream;
69 boost::archive::text_oarchive oa(undostream);
70 const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
71 oa << matrix;
72
73 // get maximum and minimum
74 std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
75 if (AllAtoms.size() > 0) {
76 std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
77 Min = (*AtomRunner)->getPosition();
78 Max = (*AtomRunner)->getPosition();
79 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
80 for (int i=0;i<NDIM;i++) {
81 if ((*AtomRunner)->at(i) > Max[i])
82 Max[i] = (*AtomRunner)->at(i);
83 if ((*AtomRunner)->at(i) < Min[i])
84 Min[i] = (*AtomRunner)->at(i);
85 }
86 }
87 // set new box size
88 double * const cell_size = new double[6];
89 for (j=0;j<6;j++)
90 cell_size[j] = 0.;
91 j=-1;
92 for (int i=0;i<NDIM;i++) {
93 j += i+1;
94 cell_size[j] = (Max[i]-Min[i]+2.*params.boundary.get()[i]);
95 }
96 World::getInstance().setDomain(cell_size);
97 delete[] cell_size;
98 // translate all atoms, such that Min is aty (0,0,0)
99 AtomRunner = AllAtoms.begin();
100 for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
101 AtomRunner != AllAtoms.end();
102 ++AtomRunner)
103 *(*AtomRunner) -= Min - params.boundary.get();
104
105 // give final box size
106 LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
107
108 // create undo state
109 WorldAddEmptyBoundaryState *UndoState =
110 new WorldAddEmptyBoundaryState(
111 undostream.str(),
112 World::getInstance().getDomain().getM(),
113 Min,
114 params
115 );
116
117 return ActionState::ptr(UndoState);
118 } else {
119 STATUS("There must be atoms present for AddingEmptyBoundary.");
120 return Action::failure;
121 }
122}
123
124ActionState::ptr WorldAddEmptyBoundaryAction::performUndo(ActionState::ptr _state) {
125 WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
126
127 // restore domain
128 RealSpaceMatrix matrix;
129 std::stringstream undostream(state->undostring);
130 boost::archive::text_iarchive ia(undostream);
131 ia >> matrix;
132 World::getInstance().setDomain(matrix);
133
134 // give final box size
135 LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
136
137 // restore atoms
138 std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
139 for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
140 AtomRunner != AllAtoms.end();
141 ++AtomRunner)
142 *(*AtomRunner) += state->Min - state->params.boundary.get();
143
144 return ActionState::ptr(_state);
145}
146
147ActionState::ptr WorldAddEmptyBoundaryAction::performRedo(ActionState::ptr _state){
148 WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
149
150 World::getInstance().setDomain(state->newdomain);
151
152 // give final box size
153 LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
154
155 // shift atoms
156 std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
157 for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
158 AtomRunner != AllAtoms.end();
159 ++AtomRunner)
160 *(*AtomRunner) -= state->Min - state->params.boundary.get();
161
162 return ActionState::ptr(_state);
163}
164
165bool WorldAddEmptyBoundaryAction::canUndo() {
166 return true;
167}
168
169bool WorldAddEmptyBoundaryAction::shouldUndo() {
170 return true;
171}
172/** =========== end of function ====================== */
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