IKNGeometricUnitCellInfo.h

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

class IKNGeometricUnitCellInfo
{
public:
    void InitCoordination(); 
    virtual void SetAtomCoordination() = 0; 
    virtual void SetNeighborCoordination() = 0; 
    virtual void SetUnitCellSize(double fUnitcellSize[3]) = 0; 
    int GetA2CNeighborCount(){ return m_vectNeighborRelation1To2.size(); } 
    int GetC2ANeighborCount(){ return m_vectNeighborRelation2To1.size(); } 

protected:
    void SetAtomCoordination(CKNGeometricAtom::ATOM_TYPE type, double x, double y, double z); 
    void SetNeighborCoordination(CKNGeometricAtom::NEIGHOR_RELATION type, double x, double y, double z); 

    double m_UnitCellSize[3]; 
    double m_NeigbhorOriginSize[3]; 
    std::vector<CKNGeometricAtom> m_vectAtomList_1; 
    std::vector<CKNGeometricAtom> m_vectAtomList_2; 
    std::vector<CKNGeometricCoordination> m_vectNeighborRelation1To2; 
    std::vector<CKNGeometricCoordination> m_vectNeighborRelation2To1; 

public:
    IKNGeometricUnitCellInfo();
    ~IKNGeometricUnitCellInfo();

    unsigned int GetAnionCount(){ return m_vectAtomList_1.size(); }; 
    unsigned int GetCationCount(){ return m_vectAtomList_2.size(); }; 
    double* GetUnitcCellSize(){ return m_UnitCellSize; }; 
    CKNGeometricCoordination GetAtomCoordination(CKNGeometricAtom::ATOM_TYPE atomType, unsigned int nIndex); 
    CKNGeometricCoordination GetNeighborCoordination(CKNGeometricAtom::NEIGHOR_RELATION neighborType, unsigned int nIndex); 
    void RotateNeighbor(CKNMatrixOperation::CKNDMatrix *pRotationMatrix); 
    void RotateAxis(CKNMatrixOperation::CKNDMatrix *pRotationMatrix); 
};