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
Candidate_v1.7.0
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
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Last change
on this file since dadc74 was dadc74, checked in by Frederik Heber <heber@…>, 14 years ago |
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Extracted Graph (map of KeySets) into own class from graph.hpp.
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Property mode
set to
100755
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File size:
1.8 KB
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| 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) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /** \file graph.cpp
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| 9 | *
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| 10 | * Function implementations for the class graph.
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| 11 | *
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| 12 | */
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| 13 |
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| 14 | // include config.h
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| 15 | #ifdef HAVE_CONFIG_H
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| 16 | #include <config.h>
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| 17 | #endif
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| 18 |
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| 19 | #include "CodePatterns/MemDebug.hpp"
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| 20 |
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| 21 | #include "CodePatterns/Log.hpp"
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| 22 |
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| 23 | #include "Fragmentation/KeySet.hpp"
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| 24 | #include "graph.hpp"
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| 25 |
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| 26 | /***************************************** Implementations for graph classes ********************************/
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| 27 |
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| 28 | ///** Constructor of class Graph.
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| 29 | // */
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| 30 | //Graph::Graph()
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| 31 | //{
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| 32 | //};
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| 33 | //
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| 34 | ///** Destructor of class Graph.
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| 35 | // * Destructor does release memory for nodes and edges contained in its lists as well.
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| 36 | // */
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| 37 | //Graph::~Graph()
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| 38 | //{
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| 39 | //};
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| 40 | //
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| 41 | ///** Constructor of class SubGraph.
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| 42 | // */
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| 43 | //SubGraph::SubGraph()
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| 44 | //{
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| 45 | //};
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| 46 | //
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| 47 | ///** Destructor of class SubGraph.
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| 48 | // * Note that destructor does not deallocate either nodes or edges! (this is done by its subgraph!)
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| 49 | // */
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| 50 | //SubGraph::~SubGraph()
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| 51 | //{
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| 52 | //};
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| 53 | //
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| 54 | ///** Constructor of class Node.
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| 55 | // */
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| 56 | //Node::Node()
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| 57 | //{
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| 58 | //};
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| 59 | //
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| 60 | ///** Destructor of class Node.
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| 61 | // */
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| 62 | //Node::~Node()
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| 63 | //{
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| 64 | //};
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| 65 | //
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| 66 | ///** Constructor of class Edge.
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| 67 | // */
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| 68 | //Edge::Edge()
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| 69 | //{
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| 70 | //};
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| 71 | //
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| 72 | ///** Destructor of class Edge.
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| 73 | // */
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| 74 | //Edge::~Edge()
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| 75 | //{
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| 76 | //};
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| 77 |
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| 78 |
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| 79 | //bool operator < (KeySet SubgraphA, KeySet SubgraphB)
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| 80 | //{
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| 81 | // return KeyCompare(SubgraphA, SubgraphB);
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| 82 | //};
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| 83 |
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| 84 | //void inline InsertIntoGraph(KeyStack &stack, Graph &graph, int *counter, double factor)
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| 85 | //{
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| 86 | // // copy stack contents to set and call overloaded function again
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| 87 | // KeySet set;
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| 88 | // for(KeyStack::iterator runner = stack.begin(); runner != stack.begin(); runner++)
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| 89 | // set.insert((*runner));
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| 90 | // InsertIntoGraph(set, graph, counter, factor);
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| 91 | //};
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| 92 |
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