source: src/Fragmentation/Homology/HomologyGraph.cpp@ b8f0b25

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since b8f0b25 was 67db80, checked in by Frederik Heber <heber@…>, 12 years ago

Added serialization capabilities to FragmentEdge, FragmentNode, and HomologyGraph.

  • also added unit test function for each.
  • Property mode set to 100644
File size: 2.9 KB
RevLine 
[7b6b21f]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * HomologyGraph.cpp
26 *
27 * Created on: Sep 24, 2012
28 * Author: heber
29 */
30
31
32// include config.h
33#ifdef HAVE_CONFIG_H
34#include <config.h>
35#endif
36
[67db80]37// include headers that implement a archive in simple text format
38// otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
39#include <boost/archive/text_oarchive.hpp>
40#include <boost/archive/text_iarchive.hpp>
41
[7b6b21f]42#include "CodePatterns/MemDebug.hpp"
43
44#include "HomologyGraph.hpp"
45
[54a561]46#include <iostream>
[77b350]47
48HomologyGraph::HomologyGraph(const KeySet &keyset) :
49 nodes(detail::getNodesFromKeySet(keyset)),
50 edges(detail::getEdgesFromKeySet(keyset))
51{}
52
[7b6b21f]53bool HomologyGraph::operator<(const HomologyGraph &graph) const
54{
55 if (nodes < graph.nodes) {
56 return true;
57 } else if (nodes > graph.nodes) {
58 return false;
59 } else {
60 if (edges < graph.edges)
61 return true;
62 else
63 return false;
64 }
65}
66
67bool HomologyGraph::operator>(const HomologyGraph &graph) const
68{
69 if (nodes > graph.nodes) {
70 return true;
71 } else if (nodes < graph.nodes) {
72 return false;
73 } else {
74 if (edges > graph.edges)
75 return true;
76 else
77 return false;
78 }
79}
80
81bool HomologyGraph::operator==(const HomologyGraph &graph) const
82{
83 if (nodes != graph.nodes) {
84 return false;
85 } else {
86 return (edges == graph.edges);
87 }
88}
89
90HomologyGraph& HomologyGraph::operator=(const HomologyGraph &graph)
91{
92 // self-assignment check
93 if (this != &graph) {
94 const_cast<nodes_t &>(nodes) = graph.nodes;
95 const_cast<edges_t &>(edges) = graph.edges;
96 }
97 return *this;
98}
[54a561]99
100std::ostream& operator<<(std::ostream& ost, const HomologyGraph &graph)
101{
102 for (HomologyGraph::nodes_t::const_iterator nodeiter = graph.nodes.begin();
103 nodeiter != graph.nodes.end();
104 ++nodeiter)
105 ost << *nodeiter << " ";
106 for (HomologyGraph::edges_t::const_iterator edgeiter = graph.edges.begin();
107 edgeiter != graph.edges.end();
108 ++edgeiter)
109 ost << *edgeiter << " ";
110 return ost;
111}
112
[67db80]113// we need to explicitly instantiate the serialization functions
114BOOST_CLASS_EXPORT_IMPLEMENT(HomologyGraph)
115
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