IKNGeometricUnitCellInfo.cpp

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#include "stdafx.h"
#include "IKNGeometricUnitCellInfo.h"
#include "KNMatrixOperation.h"
#include "CKNGlobal.h"

IKNGeometricUnitCellInfo::IKNGeometricUnitCellInfo()
{
    m_UnitCellSize[CKNGeometricAtom::X_DIRECTION] = 0.0;
    m_UnitCellSize[CKNGeometricAtom::Y_DIRECTION] = 0.0;
    m_UnitCellSize[CKNGeometricAtom::Z_DIRECTION] = 0.0;
}

IKNGeometricUnitCellInfo::~IKNGeometricUnitCellInfo()
{
}

CKNGeometricCoordination IKNGeometricUnitCellInfo::GetAtomCoordination(CKNGeometricAtom::ATOM_TYPE atomType, unsigned int nIndex)
{
    CKNGeometricCoordination        dumy;

    switch (atomType)
    {
    case CKNGeometricAtom::A:
        if (nIndex < 0 || nIndex >= m_vectAtomList_1.size())
            return dumy;
        return m_vectAtomList_1[nIndex].GetCoordination();
        break;
    case CKNGeometricAtom::C:
        if (nIndex < 0 || nIndex >= m_vectAtomList_2.size())
            return dumy;
        return m_vectAtomList_2[nIndex].GetCoordination();
        break;
    }

    return dumy;
}

CKNGeometricCoordination IKNGeometricUnitCellInfo::GetNeighborCoordination(CKNGeometricAtom::NEIGHOR_RELATION neighborType, unsigned int nIndex)
{
    CKNGeometricCoordination        dumy;

    switch (neighborType)
    {
    case CKNGeometricAtom::A2C:
        if (nIndex < 0 || nIndex >= m_vectNeighborRelation1To2.size())
            return dumy;
        return m_vectNeighborRelation1To2[nIndex];
        break;
    case CKNGeometricAtom::C2A:
        if (nIndex < 0 || nIndex >= m_vectNeighborRelation2To1.size())
            return dumy;
        return m_vectNeighborRelation2To1[nIndex];
        break;
    }

    return dumy;
}

void IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::ATOM_TYPE type, double x, double y, double z)
{
    CKNGeometricAtom            atom;

    atom.SetType(type, ATOM_NUM_BASE);
    atom.SetCoordination(x, y, z);

    switch (type)
    {
    case CKNGeometricAtom::A:
        m_vectAtomList_1.push_back(atom);
        break;
    case CKNGeometricAtom::C:
        m_vectAtomList_2.push_back(atom);
        break;
    }
}

void IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::NEIGHOR_RELATION type, double x, double y, double z)
{
    CKNGeometricCoordination        relationCoordnation;

    relationCoordnation.SetCoordination(x, y, z);

    switch (type)
    {
    case CKNGeometricAtom::A2C:
        m_vectNeighborRelation1To2.push_back(relationCoordnation);
        break;
    case CKNGeometricAtom::C2A:
        m_vectNeighborRelation2To1.push_back(relationCoordnation);
        break;
    }
}

void IKNGeometricUnitCellInfo::RotateAxis(CKNMatrixOperation::CKNDMatrix *pRotationMatrix)
{
    CKNMatrixOperation::CKNVector       Vector, Result;
    int                                 i;
    double                              *fCoordination = NULL;

    Vector.SetSize(3);
    Result.SetSize(3);

    for (i = 0; i < 3; ++i)
        Vector.SetAt(i, m_UnitCellSize[i], 0);

    CKNMatrixOperation::MVMul(pRotationMatrix, &Vector, &Result);

    for (i = 0; i < 3; ++i)
        m_UnitCellSize[i] = Result.GetAt(i).GetRealNumber();
}

void IKNGeometricUnitCellInfo::RotateNeighbor(CKNMatrixOperation::CKNDMatrix *pRotationMatrix)
{
    CKNMatrixOperation::CKNVector       Vector, Result;
    unsigned int                        i, j;
    double                              *fCoordination = NULL;

    Vector.SetSize(3);
    Result.SetSize(3);

    for (i = 0; i < m_vectNeighborRelation1To2.size() ; ++i)
    {
        fCoordination = m_vectNeighborRelation1To2[i].GetCoordinationAll();

        for (j = 0; j < 3; ++j)
            Vector.SetAt(j, fCoordination[j], 0);
        
        CKNMatrixOperation::MVMul(pRotationMatrix, &Vector, &Result);
        m_vectNeighborRelation1To2[i].SetCoordination(Result.GetAt(0).GetRealNumber(), Result.GetAt(1).GetRealNumber(), Result.GetAt(2).GetRealNumber());
    }

    for (i = 0; i < m_vectNeighborRelation2To1.size(); ++i)
    {
        fCoordination = m_vectNeighborRelation2To1[i].GetCoordinationAll();

        for (j = 0; j < 3; ++j)
            Vector.SetAt(j, fCoordination[j], 0);
        
        CKNMatrixOperation::MVMul(pRotationMatrix, &Vector, &Result);
        m_vectNeighborRelation2To1[i].SetCoordination(Result.GetAt(0).GetRealNumber(), Result.GetAt(1).GetRealNumber(), Result.GetAt(2).GetRealNumber());
    }

}

void IKNGeometricUnitCellInfo::InitCoordination()
{
    m_vectAtomList_1.clear();
    m_vectAtomList_2.clear();
    m_vectNeighborRelation1To2.clear();
    m_vectNeighborRelation2To1.clear();
}