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_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 fd5440 was             6f0841, checked in by Frederik Heber <heber@…>, 14 years ago           | 
        
        
          | 
             
Shifted all modules related to atoms into own subfolder src/Atom/ 
 
- also created own convenience library for this. This makes unit testing on
list containing TesselPoint or atom a lot easier.
 - shifted TesselPoint to src/Atom from src/Tesselation and adapted include's.
  
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| Line |   | 
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| 1 | /*
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| 2 |  * atom_graphnodeinfo.hpp
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| 3 |  *
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| 4 |  *  Created on: Oct 19, 2009
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| 5 |  *      Author: heber
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| 6 |  */
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| 7 | 
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| 8 | #ifndef ATOM_GRAPHNODEINFO_HPP_
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| 9 | #define ATOM_GRAPHNODEINFO_HPP_
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| 10 | 
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| 11 | using namespace std;
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| 12 | 
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| 13 | /*********************************************** includes ***********************************/
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| 14 | 
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 | 
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| 20 | /****************************************** forward declarations *****************************/
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| 21 | 
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| 22 | class atom;
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| 23 | 
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| 24 | /********************************************** declarations *******************************/
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| 25 | 
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| 26 | class GraphNode;
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| 27 | 
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| 28 | class GraphNodeInfo {
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| 29 | public:
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| 30 | 
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| 31 |   int GraphNr;      //!< unique number, given in DepthFirstSearchAnalysis()
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| 32 |   int *ComponentNr;//!< belongs to this non-separable components, given in DepthFirstSearchAnalysis() (if more than one, then is SeparationVertex)
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| 33 |   int LowpointNr; //!< needed in DepthFirstSearchAnalysis() to detect non-separable components, is the lowest possible number of an atom to reach via tree edges only followed by at most one back edge.
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| 34 |   bool SeparationVertex; //!< whether this atom separates off subsets of atoms or not, determined in DepthFirstSearchAnalysis()
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| 35 |   bool IsCyclic;        //!< whether atom belong to as cycle or not, determined in DepthFirstSearchAnalysis()
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| 36 |   atom *Ancestor; //!< "Father" in Depth-First-Search
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| 37 | 
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| 38 |   GraphNodeInfo();
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| 39 |   virtual ~GraphNodeInfo();
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| 40 | private:
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| 41 | 
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| 42 | };
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| 43 | 
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| 44 | #endif /* ATOM_GRAPHNODEINFO_HPP_ */
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