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 | * FitCompoundPotentialAction.cpp
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25 | *
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26 | * Created on: Sep 10, 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 | // needs to come before MemDebug due to placement new
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36 | #include <boost/archive/text_iarchive.hpp>
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37 |
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38 | #include "CodePatterns/MemDebug.hpp"
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39 |
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40 | #include <algorithm>
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41 | #include <boost/filesystem.hpp>
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42 | #include <fstream>
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43 |
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44 | #include "Actions/PotentialAction/FitCompoundPotentialAction.hpp"
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45 |
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46 | #include "CodePatterns/Log.hpp"
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47 |
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48 | #include "Fragmentation/Homology/HomologyContainer.hpp"
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49 | #include "Fragmentation/Homology/HomologyGraph.hpp"
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50 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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51 | #include "Potentials/Exceptions.hpp"
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52 | #include "Potentials/PotentialDeserializer.hpp"
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53 | #include "Potentials/PotentialFactory.hpp"
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54 | #include "Potentials/PotentialRegistry.hpp"
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55 | #include "Potentials/PotentialTrainer.hpp"
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56 | #include "Potentials/SerializablePotential.hpp"
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57 | #include "World.hpp"
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58 |
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59 | using namespace MoleCuilder;
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60 |
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61 | // and construct the stuff
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62 | #include "FitCompoundPotentialAction.def"
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63 | #include "Action_impl_pre.hpp"
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64 | /** =========== define the function ====================== */
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65 |
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66 | ActionState::ptr PotentialFitCompoundPotentialAction::performCall() {
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67 | // fragment specifies the homology fragment to use
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68 | SerializablePotential::ParticleTypes_t fragmentnumbers =
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69 | PotentialTrainer::getNumbersFromElements(params.fragment.get());
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70 |
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71 | // either charges and a potential is specified or a file
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72 | if (boost::filesystem::exists(params.potential_file.get())) {
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73 | std::ifstream returnstream(params.potential_file.get().string().c_str());
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74 | if (returnstream.good()) {
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75 | try {
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76 | PotentialDeserializer deserialize(returnstream);
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77 | deserialize();
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78 | } catch (SerializablePotentialMissingValueException &e) {
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79 | if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
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80 | STATUS("Missing value when parsing information for potential "+*key+".");
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81 | else
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82 | STATUS("Missing value parsing information for potential with unknown key.");
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83 | return Action::failure;
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84 | } catch (SerializablePotentialIllegalKeyException &e) {
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85 | if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
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86 | STATUS("Illegal key parsing information for potential "+*key+".");
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87 | else
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88 | STATUS("Illegal key parsing information for potential with unknown key.");
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89 | return Action::failure;
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90 | }
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91 | } else {
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92 | STATUS("Failed to parse from "+params.potential_file.get().string()+".");
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93 | return Action::failure;
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94 | }
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95 | returnstream.close();
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96 |
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97 | LOG(0, "STATUS: I'm training now a set of potentials parsed from "
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98 | << params.potential_file.get().string() << " on a fragment "
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99 | << fragmentnumbers << " on data from World's homologies.");
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100 |
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101 | } else {
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102 | STATUS("No existing potential file given!");
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103 | return Action::failure;
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104 | }
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105 |
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106 | // parse homologies into container
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107 | HomologyContainer &homologies = World::getInstance().getHomologies();
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108 |
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109 | // first we try to look into the HomologyContainer
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110 | LOG(1, "INFO: Listing all present homologies ...");
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111 | for (HomologyContainer::container_t::const_iterator iter =
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112 | homologies.begin(); iter != homologies.end(); ++iter) {
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113 | LOG(1, "INFO: graph " << iter->first
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114 | << " has Fragment " << iter->second.fragment
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115 | << ", associated energy " << iter->second.energy
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116 | << ", and sampled grid integral " << iter->second.charge_distribution.integral()
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117 | << ".");
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118 | }
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119 |
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120 | // then we ought to pick the right HomologyGraph ...
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121 | const HomologyGraph graph =
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122 | PotentialTrainer::getFirstGraphwithSpecifiedElements(homologies,fragmentnumbers);
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123 | if (graph != HomologyGraph()) {
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124 | LOG(1, "First representative graph containing fragment "
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125 | << fragmentnumbers << " is " << graph << ".");
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126 | } else {
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127 | STATUS("Specific fragment "+toString(fragmentnumbers)+" not found in homologies!");
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128 | return Action::failure;
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129 | }
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130 |
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131 | // training
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132 | PotentialTrainer trainer;
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133 | const bool status = trainer(
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134 | homologies,
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135 | graph,
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136 | params.training_file.get(),
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137 | params.threshold.get(),
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138 | params.best_of_howmany.get());
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139 | if (!status) {
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140 | STATUS("No required parameter derivatives for a box constraint minimization known.");
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141 | return Action::failure;
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142 | }
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143 |
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144 | // store the potentials
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145 | if (!params.potential_file.get().string().empty()) {
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146 | PotentialTrainer::storePotentials(params.potential_file.get());
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147 | }
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148 |
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149 | return Action::success;
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150 | }
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151 |
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152 | ActionState::ptr PotentialFitCompoundPotentialAction::performUndo(ActionState::ptr _state) {
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153 | return Action::success;
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154 | }
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155 |
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156 | ActionState::ptr PotentialFitCompoundPotentialAction::performRedo(ActionState::ptr _state){
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157 | return Action::success;
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158 | }
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159 |
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160 | bool PotentialFitCompoundPotentialAction::canUndo() {
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161 | return false;
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162 | }
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163 |
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164 | bool PotentialFitCompoundPotentialAction::shouldUndo() {
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165 | return false;
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166 | }
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167 | /** =========== end of function ====================== */
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