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) 2013 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 | * QtFragmentList.cpp
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25 | *
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26 | * Created on: Sep 03, 2013
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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 "Views/Qt4/QtFragmentList.hpp"
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36 |
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37 | #include <iterator>
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38 | #include <iostream>
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39 |
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40 | #include <QAbstractItemView>
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41 |
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42 | #include "CodePatterns/MemDebug.hpp"
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43 |
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44 | #include "Descriptors/AtomIdDescriptor.hpp"
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45 | #include "Formula.hpp"
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46 | #include "Fragmentation/KeySetsContainer.hpp"
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47 | #include "Fragmentation/Summation/IndexSetContainer.hpp"
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48 | #include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
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49 | #include "Fragmentation/Summation/Containers/MPQCData.hpp"
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50 | #include "World.hpp"
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51 |
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52 | using namespace std;
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53 |
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54 | const int QtFragmentList::COLUMNCOUNT = COLUMNTYPES_MAX;
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55 | const char *QtFragmentList::COLUMNNAMES[QtFragmentList::COLUMNCOUNT]={"Number","KeySet","Formula","Energy"};
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56 |
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57 | QtFragmentList::QtFragmentList(QWidget * _parent) :
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58 | QTreeWidget (_parent),
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59 | Observer("QtFragmentList")
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60 | {
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61 | setColumnCount(COLUMNCOUNT);
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62 | QStringList header;
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63 | for(int i=0; i<COLUMNCOUNT;++i)
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64 | header << COLUMNNAMES[i];
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65 | setHeaderLabels(header);
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66 |
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67 | setSelectionMode( SingleSelection );
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68 |
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69 | dirty = true;
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70 | clearing = false;
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71 |
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72 | refill();
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73 |
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74 | FragmentationResultContainer &fragments =
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75 | FragmentationResultContainer::getInstance();
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76 | fragments.signOn(this);
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77 |
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78 | connect(this,SIGNAL(itemSelectionChanged()),this,SLOT(rowSelected()));
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79 | connect(this,SIGNAL(changed()),this,SLOT(update()));
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80 | }
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81 |
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82 | QtFragmentList::~QtFragmentList()
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83 | {
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84 | FragmentationResultContainer &fragments =
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85 | FragmentationResultContainer::getInstance();
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86 | fragments.signOff(this);
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87 | }
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88 |
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89 | void QtFragmentList::update(Observable *publisher) {
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90 |
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91 | dirty = true;
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92 |
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93 | // force an update from Qt...
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94 | clearing = true;
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95 | clear();
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96 | clearing = false;
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97 | //emit changed(); doesn't work!?!
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98 | }
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99 |
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100 | void QtFragmentList::refill()
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101 | {
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102 | clearing = true;
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103 | FragmentationResultContainer &fragments =
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104 | FragmentationResultContainer::getInstance();
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105 |
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106 | // clear everything
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107 | FragmentSelection.clear();
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108 | indexsets.clear();
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109 | clear();
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110 |
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111 | size_t count = 0;
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112 | const IndexSetContainer keysets(fragments.getKeySets());
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113 | const FragmentationResultContainer::shortrangedata_t &shortrange = fragments.getShortRangeResults();
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114 | IndexSetContainer::Container_t::const_iterator keyiter = keysets.getContainer().begin();
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115 | FragmentationResultContainer::shortrangedata_t::const_iterator resultiter = shortrange.begin();
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116 | for (;(keyiter != keysets.getContainer().end()) && (resultiter != shortrange.end());
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117 | ++keyiter,++resultiter,++count) {
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118 |
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119 | QTreeWidgetItem *treeItem = new QTreeWidgetItem(this);
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120 | treeItem->setText(NUMBER, QString::number(count));
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121 | {
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122 | std::stringstream output;
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123 | output << **keyiter;
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124 | treeItem->setText(KEYSET, QString(output.str().c_str()));
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125 | }
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126 | {
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127 | std::stringstream output;
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128 | Formula formula;
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129 | for (IndexSet::const_iterator indexiter = (*keyiter)->begin();
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130 | indexiter != (*keyiter)->end();
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131 | ++indexiter) {
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132 | const atom *_atom = World::getInstance().getAtom(AtomById(*indexiter));
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133 | formula.addElements(_atom->getElementNo(), 1);
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134 | }
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135 | output << formula.toString();
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136 | treeItem->setText(FORMULA, QString(output.str().c_str()));
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137 | }
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138 | {
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139 | std::stringstream output;
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140 | output << resultiter->second.energies.total;
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141 | treeItem->setText(ENERGY, QString(output.str().c_str()));
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142 | }
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143 | FragmentSelection.push_back(treeItem->isSelected());
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144 | indexsets.push_back( **keyiter );
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145 | }
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146 | dirty = false;
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147 | clearing = false;
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148 | }
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149 |
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150 | void QtFragmentList::paintEvent(QPaintEvent * event)
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151 | {
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152 | if (dirty)
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153 | refill();
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154 | QTreeWidget::paintEvent(event);
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155 | }
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156 |
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157 | void QtFragmentList::subjectKilled(Observable *publisher)
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158 | {
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159 | // as a new instance should always already be present ... just sign on
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160 | FragmentationResultContainer &fragments =
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161 | FragmentationResultContainer::getInstance();
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162 | fragments.signOn(this);
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163 | }
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164 |
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165 |
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166 | void QtFragmentList::rowSelected()
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167 | {
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168 | //std::cout << "rowSelected\n";
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169 | for (int i=0;i<topLevelItemCount();++i) {
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170 | QTreeWidgetItem *item = topLevelItem(i);
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171 | bool newSelection = item->isSelected();
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172 | if (newSelection != FragmentSelection[i]){
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173 | FragmentSelection[i] = newSelection;
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174 | // get the keyset and select the specific atoms
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175 | for (IndexSet::const_iterator iter = indexsets[i].begin();
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176 | iter != indexsets[i].end();
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177 | ++iter)
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178 | if (newSelection)
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179 | World::getInstance().selectAtom(*iter);
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180 | else
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181 | World::getInstance().unselectAtom(*iter);
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182 | }
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183 | }
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184 | }
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185 |
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