KNGeometricAtom.h

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#pragma once
#include <vector>
#include "KNGeometricCoordination.h"

class CKNGeometricAtom
{
public:
    CKNGeometricAtom();
    ~CKNGeometricAtom();

    enum ATOM_TYPE { A = 0, C }; 
    enum NEIGHOR_RELATION { A2C, C2A }; 
    enum COUPLING_TYPE { NORMAL_CP, PERIODIC_CP }; 
    enum PERIODIC_DIRECTION { NONE = 0, X_DIRECTION = 1, Y_DIRECTION = 2, Z_DIRECTION = 4}; 
        
    void                                    SetID(double fID); 
    double                                  GetID(){ return m_fAtomID; }; 
    void                                    ShiftID(double fShift); 
    void                                    SetType(ATOM_TYPE type, MATERIAL_INDEX number); 
    void                                    SetMaterial(MATERIAL_INDEX number){ m_MaterialNumber = number; }; 
    void                                    SetDomainMaterial(MATERIAL_INDEX number){ m_DomainMaterialNumber = number; } 
    ATOM_TYPE                               GetType(){ return m_AtomType; }; 
    MATERIAL_INDEX                          GetMaterialNumber(){ return m_MaterialNumber; }; 
    MATERIAL_INDEX                          GetDomainMaterialNumber(){ return m_DomainMaterialNumber; }; 
    CKNGeometricCoordination                GetCoordination(){ return m_coordination; }; 
    void                                    SetCoordination(CKNGeometricCoordination coordination); 
    void                                    SetCoordination(double* pfCoordination); 
    void                                    SetCoordination(double fXCoordination, double fYCoordination, double fZCoordination); 
    void                                    SetRatio(double fRatio[3]); 
    unsigned int                            GetNeighborCount(){ return m_vectNeighbor.size(); }; 
    double                                  GetNeighborAtomID(unsigned int nIndex); 
    MATERIAL_INDEX                          GetMaterialMaterialNumber(unsigned int nIndex); 
    void                                    SetNeighbor(unsigned int nIndex, CKNGeometricAtom *pNeighbor); 
    void                                    SetPeriodic(bool bPeriodic){ m_bPeriodic = bPeriodic; }; 
    bool                                    IsPeriodicAtom(){ return m_bPeriodic; }; 
    bool                                    IsPeriodicCoupling(int nIndex); 
    CKNGeometricCoordination                GetNeighborCoordination(int nIndex); 
    int                                     GetNeighborPeriodicDirection(int nIndex); 
    void                                    SetPeriodicDirection(int periodicDirection){ m_periodicDirection = periodicDirection; }; 
    void                                    AddPeridoicDirection(PERIODIC_DIRECTION periodicDirection){ m_periodicDirection |= periodicDirection; }; 
    int                                     GetPeriodicDirection(){ return m_periodicDirection; }; 
    static void                             SetNeighborNumber(unsigned int nNeighborNumber){ m_snNeighborNumber = nNeighborNumber; } 

private:
    ATOM_TYPE                               m_AtomType; 
    MATERIAL_INDEX                          m_MaterialNumber; 
    MATERIAL_INDEX                          m_DomainMaterialNumber; 
    CKNGeometricCoordination                m_coordination; 
    double                                  m_fAtomID; 
    std::vector<double>                     m_vectNeighbor; 
    std::vector<MATERIAL_INDEX>             m_vectNeighborMaterial; 
    std::vector<CKNGeometricCoordination>   m_vectNeighborCoordination; 
    std::vector<int>                        m_vectNeighborPeriodicDirection; 
    std::vector<COUPLING_TYPE>              m_vectCouplingType; 
    bool                                    m_bPeriodic; 
    int                                     m_periodicDirection; 
    static unsigned int                     m_snNeighborNumber; 
};