[7b6b21f] | 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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[5aaa43] | 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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[7b6b21f] | 6 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
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| 7 | *
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| 8 | *
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| 9 | * This file is part of MoleCuilder.
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| 10 | *
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| 11 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 12 | * it under the terms of the GNU General Public License as published by
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| 13 | * the Free Software Foundation, either version 2 of the License, or
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| 14 | * (at your option) any later version.
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| 15 | *
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| 16 | * MoleCuilder is distributed in the hope that it will be useful,
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| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | * GNU General Public License for more details.
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| 20 | *
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| 21 | * You should have received a copy of the GNU General Public License
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| 22 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 23 | */
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| 24 |
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| 25 | /*
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| 26 | * HomologyGraph.cpp
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| 27 | *
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| 28 | * Created on: Sep 24, 2012
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| 29 | * Author: heber
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| 30 | */
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| 31 |
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| 32 |
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| 33 | // include config.h
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| 34 | #ifdef HAVE_CONFIG_H
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| 35 | #include <config.h>
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| 36 | #endif
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| 37 |
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[67db80] | 38 | // include headers that implement a archive in simple text format
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| 39 | // otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
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| 40 | #include <boost/archive/text_oarchive.hpp>
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| 41 | #include <boost/archive/text_iarchive.hpp>
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| 42 |
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[7b6b21f] | 43 | #include "CodePatterns/MemDebug.hpp"
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| 44 |
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| 45 | #include "HomologyGraph.hpp"
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| 46 |
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[54a561] | 47 | #include <iostream>
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[77b350] | 48 |
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| 49 | HomologyGraph::HomologyGraph(const KeySet &keyset) :
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| 50 | nodes(detail::getNodesFromKeySet(keyset)),
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| 51 | edges(detail::getEdgesFromKeySet(keyset))
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| 52 | {}
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| 53 |
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[372c912] | 54 | HomologyGraph::HomologyGraph(const IndexSet &index) :
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| 55 | nodes(detail::getNodesFromIndexSet(index)),
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| 56 | edges(detail::getEdgesFromIndexSet(index))
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| 57 | {}
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| 58 |
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[7b6b21f] | 59 | bool HomologyGraph::operator<(const HomologyGraph &graph) const
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| 60 | {
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| 61 | if (nodes < graph.nodes) {
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| 62 | return true;
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| 63 | } else if (nodes > graph.nodes) {
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| 64 | return false;
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| 65 | } else {
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| 66 | if (edges < graph.edges)
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| 67 | return true;
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| 68 | else
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| 69 | return false;
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| 70 | }
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| 71 | }
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| 72 |
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| 73 | bool HomologyGraph::operator>(const HomologyGraph &graph) const
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| 74 | {
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| 75 | if (nodes > graph.nodes) {
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| 76 | return true;
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| 77 | } else if (nodes < graph.nodes) {
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| 78 | return false;
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| 79 | } else {
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| 80 | if (edges > graph.edges)
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| 81 | return true;
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| 82 | else
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| 83 | return false;
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| 84 | }
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| 85 | }
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| 86 |
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| 87 | bool HomologyGraph::operator==(const HomologyGraph &graph) const
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| 88 | {
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| 89 | if (nodes != graph.nodes) {
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| 90 | return false;
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| 91 | } else {
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| 92 | return (edges == graph.edges);
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| 93 | }
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| 94 | }
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| 95 |
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| 96 | HomologyGraph& HomologyGraph::operator=(const HomologyGraph &graph)
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| 97 | {
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| 98 | // self-assignment check
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| 99 | if (this != &graph) {
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| 100 | const_cast<nodes_t &>(nodes) = graph.nodes;
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| 101 | const_cast<edges_t &>(edges) = graph.edges;
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| 102 | }
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| 103 | return *this;
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| 104 | }
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[54a561] | 105 |
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[e920d3d] | 106 | bool HomologyGraph::hasTimesAtomicNumber(const size_t _number, const size_t _times) const
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| 107 | {
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| 108 | size_t count = 0;
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| 109 | for (nodes_t::const_iterator iter = nodes.begin(); iter != nodes.end(); ++iter) {
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| 110 | if ((iter->first).getAtomicNumber() == _number)
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| 111 | count += iter->second;
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| 112 | }
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| 113 | return (count == _times);
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| 114 | }
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| 115 |
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[7c1091] | 116 | bool HomologyGraph::hasGreaterEqualTimesAtomicNumber(const size_t _number, const size_t _times) const
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| 117 | {
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| 118 | size_t count = 0;
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| 119 | for (nodes_t::const_iterator iter = nodes.begin(); iter != nodes.end(); ++iter) {
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| 120 | if ((iter->first).getAtomicNumber() == _number)
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| 121 | count += iter->second;
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| 122 | }
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| 123 | return (count >= _times);
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| 124 | }
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| 125 |
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[0afe00] | 126 | void HomologyGraph::printNodes(std::ostream& ost) const
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[54a561] | 127 | {
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[0afe00] | 128 | for (nodes_t::const_iterator nodeiter = nodes.begin();
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| 129 | nodeiter != nodes.end();
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[f7ce2b] | 130 | ++nodeiter) {
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[0afe00] | 131 | if ( nodeiter != nodes.begin())
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[f7ce2b] | 132 | ost << ", ";
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| 133 | ost << nodeiter->second << "x " << nodeiter->first;
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| 134 | }
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[0afe00] | 135 | }
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| 136 |
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| 137 | void HomologyGraph::printEdges(std::ostream& ost) const
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| 138 | {
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| 139 | for (edges_t::const_iterator edgeiter = edges.begin();
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| 140 | edgeiter != edges.end();
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[f7ce2b] | 141 | ++edgeiter) {
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[0afe00] | 142 | if ( edgeiter != edges.begin())
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[f7ce2b] | 143 | ost << ", ";
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| 144 | ost << edgeiter->second << "x " << edgeiter->first;
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| 145 | }
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[0afe00] | 146 | }
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| 147 |
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| 148 | std::ostream& operator<<(std::ostream& ost, const HomologyGraph &graph)
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| 149 | {
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| 150 | graph.printNodes(ost);
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| 151 | graph.printEdges(ost);
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[54a561] | 152 | return ost;
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| 153 | }
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| 154 |
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[a2a2f7] | 155 | //
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| 156 | //// we need to explicitly instantiate the serialization functions
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| 157 | //BOOST_CLASS_EXPORT_IMPLEMENT(HomologyGraph)
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