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 51cdfd was 129204, checked in by Frederik Heber <heber@…>, 14 years ago |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts of bond.
- enums Shading and EdgeType are now part of GraphEdge, hence bigger change in
the code where these are used.
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-
Property mode
set to
100644
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File size:
1.4 KB
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Line | |
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1 | /*
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2 | * GraphEdge.hpp
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3 | *
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4 | * Created on: Feb 25, 2011
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef GRAPHEDGE_HPP_
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9 | #define GRAPHEDGE_HPP_
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10 |
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11 | // include config.h
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12 | #ifdef HAVE_CONFIG_H
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13 | #include <config.h>
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14 | #endif
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15 |
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16 | /** This class represents all features of a bond as used within graph
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17 | * algorithms.
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18 | */
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19 | class GraphEdge
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20 | {
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21 | public:
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22 | /** Constructor.
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23 | */
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24 | GraphEdge();
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25 | /** Destructor.
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26 | */
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27 | virtual ~GraphEdge();
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28 |
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29 | enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis.
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30 | enum Shading { white, lightgray, darkgray, black }; //!< color in Breadth-First-Search analysis
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31 |
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32 | bool Cyclic; //!< flag whether bond is part of a cycle or not, given in DepthFirstSearchAnalysis()
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33 | enum EdgeType Type;//!< whether this is a tree or back edge
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34 |
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35 | /** Marks vertex as used in DFS.
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36 | * \param color color to mark bond with
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37 | * \return bond::Used, false if bond was already marked used
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38 | */
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39 | bool MarkUsed(const enum Shading color);
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40 |
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41 | /** Returns whether vertex was used in DFS.
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42 | * \return bond::Used
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43 | */
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44 | enum Shading IsUsed();
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45 |
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46 | /** Resets used flag in DFS.
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47 | * \return bond::Used
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48 | */
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49 | void ResetUsed();
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50 |
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51 | /** Returns Shading as a char string.
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52 | * \param color the Shading
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53 | * \return string of the flag
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54 | */
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55 | static std::string getColorName(enum Shading color);
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56 |
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57 | private:
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58 | enum Shading Used; //!< marker in depth-first search, DepthFirstSearchAnalysis()
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59 |
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60 | };
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61 |
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62 | #endif /* GRAPHEDGE_HPP_ */
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