source: src/Fragmentation/Homology/FragmentNode.cpp@ 8387e0

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 8387e0 was 8387e0, checked in by Frederik Heber <heber@…>, 12 years ago

Added FragmentNode and FragmentEdge to contain all information for comparing upcoming HomologyGraphs.

  • added unit tests on both contained comparator functions.
  • Property mode set to 100644
File size: 2.7 KB
Line 
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 * FragmentNode.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
37#include "CodePatterns/MemDebug.hpp"
38
39#include "FragmentNode.hpp"
40
41#include <iostream>
42
43/** Assignment operator for class FragmentNode.
44 *
45 * We need this assignment to overcome the constness of the member. For STL
46 * containers default cstors and usable assignment ops are required. This
47 * const_cast is only way to allow for const member variables.
48 *
49 * @param edge other instance to use in assignment
50 * @return this instance for concatenation
51 */
52FragmentNode& FragmentNode::operator=(const FragmentNode &node)
53{
54 // check self-assignment
55 if (this != &node) {
56 const_cast<size_t &>(this->AtomicNumber) = node.AtomicNumber;
57 const_cast<size_t &>(this->ConnectedEdges) = node.ConnectedEdges;
58 }
59 return *this;
60}
61
62bool FragmentNode::operator<(const FragmentNode &node) const
63{
64 if (AtomicNumber < node.AtomicNumber) {
65 return true;
66 } else if (AtomicNumber > node.AtomicNumber) {
67 return false;
68 } else {
69 if (ConnectedEdges < node.ConnectedEdges)
70 return true;
71 else
72 return false;
73 }
74}
75
76bool FragmentNode::operator>(const FragmentNode &node) const
77{
78 if (AtomicNumber > node.AtomicNumber) {
79 return true;
80 } else if (AtomicNumber < node.AtomicNumber) {
81 return false;
82 } else {
83 if (ConnectedEdges > node.ConnectedEdges)
84 return true;
85 else
86 return false;
87 }
88}
89
90bool FragmentNode::operator==(const FragmentNode &node) const
91{
92 if (AtomicNumber != node.AtomicNumber) {
93 return false;
94 } else {
95 return (ConnectedEdges == node.ConnectedEdges);
96 }
97}
98
99std::ostream& operator<<(std::ostream &out, const FragmentNode &node)
100{
101 out << "[Z" << node.AtomicNumber << ",E" << node.ConnectedEdges << "]";
102 return out;
103}
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