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) 2014 Frederik Heber. 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 | * ForceAnnealingAction.cpp
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25 | *
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26 | * Created on: Aug 02, 2014
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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 "CodePatterns/MemDebug.hpp"
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36 |
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37 | #include "Actions/UndoRedoHelpers.hpp"
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38 | #include "Atom/atom.hpp"
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39 | #include "Atom/AtomicInfo.hpp"
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40 | #include "Atom/AtomSet.hpp"
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41 | #include "CodePatterns/Log.hpp"
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42 | #include "CodePatterns/Verbose.hpp"
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43 | #include "Dynamics/ForceAnnealing.hpp"
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44 | #include "molecule.hpp"
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45 | #include "World.hpp"
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46 | #include "WorldTime.hpp"
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47 |
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48 | #include <vector>
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49 | #include <iostream>
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50 | #include <fstream>
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51 | #include <string>
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52 |
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53 | #include "Actions/MoleculeAction/ForceAnnealingAction.hpp"
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54 |
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55 | using namespace MoleCuilder;
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56 |
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57 | enum VectorIndexType {
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58 | PositionIndex=0,
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59 | VelocityIndex=1,
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60 | ForceIndex=2
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61 | };
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62 |
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63 | // and construct the stuff
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64 | #include "ForceAnnealingAction.def"
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65 | #include "Action_impl_pre.hpp"
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66 | /** =========== define the function ====================== */
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67 | ActionState::ptr MoleculeForceAnnealingAction::performCall() {
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68 | AtomSetMixin<std::vector<atom *> > set(World::getInstance().getSelectedAtoms());
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69 | if (set.empty()) {
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70 | STATUS("No atoms selected.");
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71 | return Action::failure;
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72 | }
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73 | // we always operate relative to current time step, except on single debug output
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74 | size_t CurrentStep = WorldTime::getInstance().getTime();
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75 | if (params.DoOutput.get()) {
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76 | // copy current time step to new one and and proceed on this one
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77 | for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection();
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78 | iter != World::getInstance().endAtomSelection();
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79 | ++iter) {
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80 | atom * const Walker = iter->second;
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81 | Walker->setPositionAtStep(CurrentStep+1,
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82 | Walker->getPositionAtStep(CurrentStep));
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83 | Walker->setAtomicVelocityAtStep(CurrentStep+1,
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84 | Walker->getAtomicVelocityAtStep(CurrentStep));
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85 | Walker->setAtomicForceAtStep(CurrentStep+1,
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86 | Walker->getAtomicForceAtStep(CurrentStep));
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87 | }
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88 | // increment to next time step: re-creates bond graph
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89 | ++CurrentStep;
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90 | World::getInstance().setTime(CurrentStep);
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91 | }
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92 | ForceAnnealing<std::vector<atom *> > optimizer(
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93 | set,
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94 | params.Deltat.get(),
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95 | true,
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96 | params.steps.get());
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97 | // parse forces into next step
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98 | if (!params.forcesfile.get().string().empty()) {
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99 | LOG(1, "Parsing forces file.");
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100 | if (!optimizer.parseForcesFile(params.forcesfile.get().string().c_str(), CurrentStep))
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101 | LOG(2, "File " << params.forcesfile.get() << " not found.");
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102 | else
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103 | LOG(2, "File " << params.forcesfile.get() << " found and parsed.");
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104 | }
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105 |
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106 | // create undo state for all selected atoms (undo info)
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107 | std::vector<AtomicInfo> UndoInfo;
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108 | UndoInfo.reserve(set.size());
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109 | {
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110 | for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
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111 | iter != World::getInstance().endAtomSelection();
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112 | ++iter)
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113 | UndoInfo.push_back(AtomicInfo(*(iter->second)));
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114 | }
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115 |
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116 | // perform optimization step
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117 | LOG(1, "Structural optimization.");
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118 | optimizer(CurrentStep, 1);
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119 | STATUS("Successfully optimized structure by one step.");
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120 |
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121 | // // increment to next time step
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122 | // World::getInstance().setTime(CurrentStep+1);
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123 |
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124 | std::vector<AtomicInfo> RedoInfo;
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125 | RedoInfo.reserve(set.size());
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126 | {
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127 | for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
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128 | iter != World::getInstance().endAtomSelection();
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129 | ++iter)
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130 | RedoInfo.push_back(AtomicInfo(*(iter->second)));
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131 | }
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132 | MoleculeForceAnnealingState *UndoState =
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133 | new MoleculeForceAnnealingState(UndoInfo, RedoInfo, params);
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134 |
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135 | return ActionState::ptr(UndoState);
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136 | }
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137 |
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138 | ActionState::ptr MoleculeForceAnnealingAction::performUndo(ActionState::ptr _state) {
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139 | MoleculeForceAnnealingState *state =
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140 | assert_cast<MoleculeForceAnnealingState*>(_state.get());
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141 |
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142 | // set stored old state
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143 | SetAtomsFromAtomicInfo(state->UndoInfo);
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144 |
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145 | return ActionState::ptr(_state);
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146 | }
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147 |
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148 | ActionState::ptr MoleculeForceAnnealingAction::performRedo(ActionState::ptr _state){
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149 | MoleculeForceAnnealingState *state =
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150 | assert_cast<MoleculeForceAnnealingState*>(_state.get());
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151 |
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152 | // set stored new state
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153 | SetAtomsFromAtomicInfo(state->RedoInfo);
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154 |
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155 | return ActionState::ptr(_state);
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156 | }
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157 |
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158 | bool MoleculeForceAnnealingAction::canUndo() {
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159 | return true;
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160 | }
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161 |
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162 | bool MoleculeForceAnnealingAction::shouldUndo() {
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163 | return true;
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164 | }
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165 | /** =========== end of function ====================== */
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