source: src/Fragmentation/Homology/HomologyContainer.cpp@ d449a9

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 d449a9 was bcc24f, checked in by Frederik Heber <heber@…>, 12 years ago

Made HomologyContainer observable.

  • added clear() and getNextKey() functionality.
  • Property mode set to 100644
File size: 3.0 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 * HomologyContainer.cpp
26 *
27 * Created on: Sep 22, 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 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
42#include "CodePatterns/MemDebug.hpp"
43
44#include "HomologyContainer.hpp"
45
46#include <iostream>
47
48#include "Fragmentation/Graph.hpp"
49
50HomologyContainer::HomologyContainer() :
51 Observable("HomologyContainer")
52{}
53
54HomologyContainer::HomologyContainer(const container_t &values) :
55 Observable("HomologyContainer"),
56 container(values)
57{}
58
59std::ostream& operator<<(std::ostream &out, const HomologyContainer &homologycontainer)
60{
61 for(HomologyContainer::container_t::const_iterator iter = homologycontainer.container.begin();
62 iter != homologycontainer.container.end(); ++iter) {
63 out << "Graph: " << iter->first
64 << ", (Fragment " << iter->second.first
65 << ":" << iter->second.second << ")\n";
66 }
67 return out;
68}
69
70bool HomologyContainer::operator>=(const HomologyContainer &other) const
71{
72 bool status = true;
73 // go through this container and check each element for presence in other
74 for (container_t::const_iterator iter = container.begin();
75 iter != container.end(); ++iter) {
76 // get all values in other container to the same graph
77 std::pair<
78 container_t::const_iterator,
79 container_t::const_iterator>
80 keyrange = other.container.equal_range(iter->first);
81 container_t::const_iterator otheriter = keyrange.first;
82 for (;otheriter != keyrange.second;
83 ++otheriter)
84 if (otheriter->second == iter->second)
85 break;
86 status &= (otheriter != keyrange.second);
87 }
88 return status;
89}
90
91void HomologyContainer::insert(const container_t &values) {
92 OBSERVE;
93 container.insert(values.begin(), values.end());
94}
95
96void HomologyContainer::clear() {
97 OBSERVE;
98 container.clear();
99}
100
101// we need to explicitly instantiate the serialization functions
102BOOST_CLASS_EXPORT_IMPLEMENT(HomologyContainer)
103
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