Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        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_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        GeometryObjects
        Gui_displays_atomic_force_velocity
        IndependentFragmentGrids_IntegrationTest
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since 67645e 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.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.4 KB | 
      
      
| 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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