1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * AddEmptyBoundaryAction.cpp
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25 | *
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26 | * Created on: May 8, 2010
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27 | * Author: heber
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28 | */
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29 |
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30 | // include config.h
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31 | #ifdef HAVE_CONFIG_H
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32 | #include <config.h>
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33 | #endif
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34 |
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35 | // include headers that implement a archive in simple text format
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36 | #include <boost/archive/text_oarchive.hpp>
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37 | #include <boost/archive/text_iarchive.hpp>
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38 | #include "boost/serialization/vector.hpp"
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39 |
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40 | #include "CodePatterns/MemDebug.hpp"
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41 |
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42 | #include "Atom/atom.hpp"
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43 | #include "Box.hpp"
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44 | #include "CodePatterns/Log.hpp"
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45 | #include "LinearAlgebra/MatrixContent.hpp"
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46 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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47 | #include "LinearAlgebra/Vector.hpp"
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48 | #include "World.hpp"
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49 |
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50 | #include <iostream>
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51 | #include <string>
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52 | #include <vector>
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53 |
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54 | #include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
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55 |
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56 | using namespace MoleCuilder;
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57 |
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58 | // and construct the stuff
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59 | #include "AddEmptyBoundaryAction.def"
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60 | #include "Action_impl_pre.hpp"
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61 | /** =========== define the function ====================== */
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62 | ActionState::ptr WorldAddEmptyBoundaryAction::performCall() {
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63 | Vector Min;
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64 | Vector Max;
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65 | int j=0;
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66 |
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67 | // create undo domain
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68 | std::stringstream undostream;
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69 | boost::archive::text_oarchive oa(undostream);
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70 | const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
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71 | oa << matrix;
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72 |
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73 | // get maximum and minimum
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74 | std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
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75 | if (AllAtoms.size() > 0) {
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76 | std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
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77 | Min = (*AtomRunner)->getPosition();
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78 | Max = (*AtomRunner)->getPosition();
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79 | for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
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80 | for (int i=0;i<NDIM;i++) {
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81 | if ((*AtomRunner)->at(i) > Max[i])
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82 | Max[i] = (*AtomRunner)->at(i);
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83 | if ((*AtomRunner)->at(i) < Min[i])
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84 | Min[i] = (*AtomRunner)->at(i);
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85 | }
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86 | }
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87 | // set new box size
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88 | double * const cell_size = new double[6];
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89 | for (j=0;j<6;j++)
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90 | cell_size[j] = 0.;
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91 | j=-1;
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92 | for (int i=0;i<NDIM;i++) {
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93 | j += i+1;
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94 | cell_size[j] = (Max[i]-Min[i]+2.*params.boundary.get()[i]);
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95 | }
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96 | World::getInstance().setDomain(cell_size);
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97 | delete[] cell_size;
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98 | // translate all atoms, such that Min is aty (0,0,0)
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99 | AtomRunner = AllAtoms.begin();
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100 | for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
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101 | AtomRunner != AllAtoms.end();
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102 | ++AtomRunner)
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103 | *(*AtomRunner) -= Min - params.boundary.get();
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104 |
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105 | // give final box size
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106 | LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
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107 |
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108 | // create undo state
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109 | WorldAddEmptyBoundaryState *UndoState =
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110 | new WorldAddEmptyBoundaryState(
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111 | undostream.str(),
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112 | World::getInstance().getDomain().getM(),
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113 | Min,
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114 | params
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115 | );
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116 |
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117 | return ActionState::ptr(UndoState);
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118 | } else {
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119 | STATUS("There must be atoms present for AddingEmptyBoundary.");
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120 | return Action::failure;
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121 | }
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122 | }
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123 |
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124 | ActionState::ptr WorldAddEmptyBoundaryAction::performUndo(ActionState::ptr _state) {
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125 | WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
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126 |
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127 | // restore domain
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128 | RealSpaceMatrix matrix;
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129 | std::stringstream undostream(state->undostring);
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130 | boost::archive::text_iarchive ia(undostream);
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131 | ia >> matrix;
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132 | World::getInstance().setDomain(matrix);
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133 |
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134 | // give final box size
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135 | LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
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136 |
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137 | // restore atoms
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138 | std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
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139 | for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
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140 | AtomRunner != AllAtoms.end();
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141 | ++AtomRunner)
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142 | *(*AtomRunner) += state->Min - state->params.boundary.get();
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143 |
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144 | return ActionState::ptr(_state);
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145 | }
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146 |
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147 | ActionState::ptr WorldAddEmptyBoundaryAction::performRedo(ActionState::ptr _state){
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148 | WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
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149 |
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150 | World::getInstance().setDomain(state->newdomain);
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151 |
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152 | // give final box size
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153 | LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
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154 |
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155 | // shift atoms
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156 | std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
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157 | for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
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158 | AtomRunner != AllAtoms.end();
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159 | ++AtomRunner)
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160 | *(*AtomRunner) -= state->Min - state->params.boundary.get();
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161 |
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162 | return ActionState::ptr(_state);
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163 | }
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164 |
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165 | bool WorldAddEmptyBoundaryAction::canUndo() {
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166 | return true;
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167 | }
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168 |
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169 | bool WorldAddEmptyBoundaryAction::shouldUndo() {
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170 | return true;
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171 | }
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172 | /** =========== end of function ====================== */
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