source: src/Fragmentation/KeySet.cpp@ dadc74

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 dadc74 was f0674a, checked in by Frederik Heber <heber@…>, 14 years ago

Extracted KeySet from graph.hpp and made into distinct class.

  • member function operator<() replaces former KeyCompare struct.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * KeySet.cpp
10 *
11 * Created on: Oct 20, 2011
12 * Author: heber
13 */
14
15#ifdef HAVE_CONFIG_H
16#include <config.h>
17#endif
18
19#include "CodePatterns/MemDebug.hpp"
20
21#include "KeySet.hpp"
22
23/** Constructor of class KeySet.
24 *
25 * This class contains a set of indices for the atoms contained in a fragment.
26 *
27 */
28KeySet::KeySet()
29{}
30
31/** Destructor of class KeySet.
32 *
33 */
34KeySet::~KeySet()
35{}
36
37
38/** Comparator to allow for placing in a map.
39 *
40 * @param a instance to compare to
41 * @return true - this instance has less items or the first different item itself is less,
42 * false - else
43 */
44bool KeySet::operator<(const KeySet &a) const
45{
46 //Log() << Verbose(0) << "my check is used." << endl;
47 if (size() < a.size()) {
48 return true;
49 } else {
50 if (size() > a.size()) {
51 return false;
52 } else {
53 KeySet::iterator IteratorA = begin();
54 KeySet::iterator IteratorB = a.begin();
55 while ((IteratorA != end()) && (IteratorB != a.end())) {
56 if ((*IteratorA) < (*IteratorB))
57 return true;
58 else if ((*IteratorA) > (*IteratorB)) {
59 return false;
60 } // else, go on to next index
61 IteratorA++;
62 IteratorB++;
63 } // end of while loop
64 }// end of check in case of equal sizes
65 }
66 return false; // if we reach this point, they are equal
67}
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