KNGeometricAtomFactory.h

Go to the documentation of this file.

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

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

    static void                                         SetAtomCoordination(CKNGeometricAtom::ATOM_TYPE type, double x, double y, double z); 
    static void                                         SetNeighborCoordination(CKNGeometricAtom::NEIGHOR_RELATION type, double x, double y, double z); 
    static void                                         SetRatio(double fRatio[3]); 
    static void                                         SetUnitCellSize(double fSize[3]); 
    static void                                         FreeFactoryData(); 
    static int                                          GetAtomCountInUnitcell(){ return m_vectAtomList_1.size() + m_vectAtomList_2.size();}; 
    static MATERIAL_INDEX                               GetMaterialNumber(char *pszMaterialName, CKNGeometricAtom::ATOM_TYPE type); 
    static MATERIAL_INDEX                               GetMaterialNumber(char *pszMaterialName); 
    static void                                         InitAtomList();
    static void                                         InitNeighborList();
    static unsigned int                                 GetNeighborCount(){ return m_vectNeighborRelation1To2.size() + m_vectNeighborRelation2To1.size(); }; 

private:
    static std::vector<CKNGeometricAtom>                m_vectAtomList_1; 
    static std::vector<CKNGeometricAtom>                m_vectAtomList_2; 

    static std::vector<CKNGeometricCoordination>        m_vectNeighborRelation1To2; 
    static std::vector<CKNGeometricCoordination>        m_vectNeighborRelation2To1; 

    friend class CKNGeometricUnitCell;
};