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) 2012 University of Bonn. All rights reserved.
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5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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6 | *
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7 | *
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8 | * This file is part of MoleCuilder.
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9 | *
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10 | * MoleCuilder is free software: you can redistribute it and/or modify
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11 | * it under the terms of the GNU General Public License as published by
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12 | * the Free Software Foundation, either version 2 of the License, or
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13 | * (at your option) any later version.
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14 | *
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15 | * MoleCuilder is distributed in the hope that it will be useful,
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16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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18 | * GNU General Public License for more details.
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19 | *
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20 | * You should have received a copy of the GNU General Public License
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21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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22 | */
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23 |
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24 | /*
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25 | * IndexSetContainer.cpp
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26 | *
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27 | * Created on: Aug 2, 2012
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28 | * Author: heber
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29 | */
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30 |
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31 |
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32 | // include config.h
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33 | #ifdef HAVE_CONFIG_H
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34 | #include <config.h>
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35 | #endif
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36 |
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37 | #include "CodePatterns/MemDebug.hpp"
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38 |
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39 | #include "IndexSetContainer.hpp"
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40 |
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41 | #include <iterator>
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42 |
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43 | #include "CodePatterns/Log.hpp"
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44 |
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45 | #include "Fragmentation/Summation/IndexSet.hpp"
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46 | #include "Fragmentation/KeySetsContainer.hpp"
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47 |
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48 | IndexSet::ptr IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
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49 | {
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50 | // create superset
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51 | IndexSet::ptr _AllIndices(new IndexSet);
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52 | for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
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53 | iter != _keysets.KeySets.end(); ++iter)
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54 | for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
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55 | keyiter != (*iter).end(); ++keyiter) {
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56 | if (*keyiter != -1)
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57 | _AllIndices->insert((Index_t)*keyiter);
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58 | }
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59 | LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
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60 |
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61 | return _AllIndices;
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62 | }
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63 |
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64 | IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet> &_container) const
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65 | {
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66 | // create superset
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67 | IndexSet::ptr _AllIndices(new IndexSet);
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68 | for (std::vector<IndexSet>::const_iterator iter = _container.begin();
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69 | iter != _container.end(); ++iter)
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70 | for(IndexSet::const_iterator keyiter = (*iter).begin();
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71 | keyiter != (*iter).end(); ++keyiter) {
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72 | if (*keyiter != (size_t)-1)
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73 | _AllIndices->insert((Index_t)*keyiter);
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74 | }
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75 | LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
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76 |
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77 | return _AllIndices;
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78 | }
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79 |
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80 | IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet::ptr> &_container) const
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81 | {
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82 | // create superset
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83 | IndexSet::ptr _AllIndices(new IndexSet);
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84 | for (std::vector<IndexSet::ptr>::const_iterator iter = _container.begin();
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85 | iter != _container.end(); ++iter)
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86 | for(IndexSet::const_iterator keyiter = (*iter)->begin();
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87 | keyiter != (*iter)->end(); ++keyiter) {
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88 | if (*keyiter != (size_t)-1)
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89 | _AllIndices->insert((Index_t)*keyiter);
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90 | }
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91 | LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
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92 |
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93 | return _AllIndices;
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94 | }
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95 |
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96 | IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
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97 | AllIndices(createSuperSet(_keysets))
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98 | {
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99 | const size_t SupersetSize = AllIndices->size();
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100 | // create container with all keysets
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101 | for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
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102 | iter != _keysets.KeySets.end(); ++iter) {
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103 | // create the IndexSets ...
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104 | IndexSet tempset;
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105 | for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
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106 | keyiter != (*iter).end(); ++keyiter)
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107 | if (*keyiter != -1)
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108 | tempset.insert((Index_t)*keyiter);
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109 | // ... and insert, making sure that super set is AllIndices when present
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110 | if (tempset.size() < SupersetSize)
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111 | insert(tempset);
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112 | else
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113 | insert(AllIndices);
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114 | }
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115 | }
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116 |
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117 | size_t IndexSetContainer::countSetsTillLevel(const size_t level) const
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118 | {
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119 | // check if any sets are present
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120 | if (getContainer().empty())
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121 | return 0;
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122 | // define ends of interval
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123 | SortedVector<IndexSet>::Container_t::const_iterator start = getContainer().begin();
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124 | SortedVector<IndexSet>::Container_t::const_iterator end = --getContainer().end();
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125 | // check whether all are smaller
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126 | if ((*end)->size() <= level)
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127 | return getContainer().size();
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128 | // check whether all are larger
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129 | if ((*start)->size() > level)
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130 | return 0;
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131 | // continue as long as interval has more than one element
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132 | while (std::distance(start, end) > 1) {
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133 | // create iterator in between
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134 | SortedVector<IndexSet>::Container_t::const_iterator midpoint = start;
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135 | std::advance( midpoint, std::distance(start, end)/2 );
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136 | // check iter and half the interval
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137 | if ((*midpoint)->size() <= level)
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138 | start = midpoint;
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139 | else
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140 | end = midpoint;
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141 | }
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142 | return std::distance(getContainer().begin(), end);
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143 | }
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