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 d067d45 was 5621c3, checked in by Frederik Heber <heber@…>, 16 years ago |
Begin of implementing classes Graph, SubGraph, Node and Edge.
So far only initial class definitions, functions are all as of yet missing.
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File size:
1.5 KB
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1 | /** \file graph.cpp
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2 | *
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3 | * Function definitions for the class graph.
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4 | *
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5 | */
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6 |
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7 | #ifndef GRAPH_HPP_
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8 | #define GRAPH_HPP_
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9 |
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10 | // include config.h
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11 | #ifdef HAVE_CONFIG_H
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12 | #include <config.h>
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13 | #endif
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14 |
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15 | // STL headers
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16 | #include <map>
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17 | #include <multimap>
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18 |
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19 | #include "molecules.hpp"
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20 |
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21 | class Graph;
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22 | class SubGraph;
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23 | class Node;
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24 | class Edge;
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25 |
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26 | /***************************************** Various graph-related STL defines ********************************/
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27 |
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28 | #define NodeMap pair < int, class Node* >
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29 | #define EdgeMap multimap < class Node*, class Edge* >
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30 |
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31 | /***************************************** Definition for classes ********************************/
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32 |
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33 | /** Graph class containing the graphs behind molecules.
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34 | */
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35 | class Graph
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36 | {
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37 | NodeMap ListOfNodes; //!< tree-list of all nodes in this graph
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38 | EdgeMap ListOfEdges; //!< tree-multi-list of all nodes, referenced to node id
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39 | };
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40 |
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41 | /** Class describing subgraphs of the Class \a Graph.
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42 | * SubGraph has its own node and edge lists, however also a pointer to its father graph
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43 | * and hence access to its list as well.
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44 | */
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45 | class SubGraph : class Graph
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46 | {
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47 | class Graph *FatherGraph; //!< Graph whose subgraph we are
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48 | };
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49 |
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50 | /** Class containing the nodes of a graph.
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51 | */
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52 | class Node
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53 | {
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54 | int id; //!< individual id of the node
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55 | char *Name; //!< Name of the node for pretty printing
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56 | };
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57 |
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58 | /** Class containing egdes in a Graph strructure.
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59 | */
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60 | class Edge
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61 | {
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62 | class Node *leftnode; //!< pointer to first node
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63 | class Node *atomnode; //!< pointer to second node
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64 | };
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65 |
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66 |
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67 |
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68 | #endif /*GRAPH_HPP_*/
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