KNGeometricAtom.cpp

Go to the documentation of this file.

#include "stdafx.h"
#include "KNGeometricAtom.h"
#include "CKNGlobal.h"

unsigned int CKNGeometricAtom::m_snNeighborNumber = 4;

CKNGeometricAtom::CKNGeometricAtom()
{
    unsigned int                i;

    m_coordination.SetCoordination(0.0, 0.0, 0.0);
    m_fAtomID = ATOM_DEFAULT_INDEX;
    m_bPeriodic = false;
    m_periodicDirection = NONE;

    for (i = 0; i < m_snNeighborNumber ; ++i)
    {
        m_vectNeighbor.push_back(ATOM_DEFAULT_INDEX);
        m_vectNeighborCoordination.push_back(m_coordination);
        m_vectCouplingType.push_back(NORMAL_CP);
        m_vectNeighborPeriodicDirection.push_back(CKNGeometricAtom::NONE);
        m_vectNeighborMaterial.push_back(ATOM_NUM_BASE);
    }

}

CKNGeometricAtom::~CKNGeometricAtom()
{
}

void CKNGeometricAtom::SetID(double fID)
{ 
    m_fAtomID = fID; 
}

void CKNGeometricAtom::SetCoordination(CKNGeometricCoordination coordination)
{
    m_coordination.SetCoordination(coordination.GetCoordinationAll()); 
}

void CKNGeometricAtom::SetCoordination(double* pfCoordination)
{
    m_coordination.SetCoordination(pfCoordination);
}

void CKNGeometricAtom::SetCoordination(double fXCoordination, double fYCoordination, double fZCoordination)
{
    m_coordination.SetCoordination(fXCoordination, fYCoordination, fZCoordination);
}

void CKNGeometricAtom::SetRatio(double fRatio[3])
{
    m_coordination.SetRatio(fRatio);
}

double CKNGeometricAtom::GetNeighborAtomID(unsigned int nIndex)
{
    if (nIndex >= m_vectNeighbor.size())
        return NULL;

    return m_vectNeighbor[nIndex];
}

void CKNGeometricAtom::SetNeighbor(unsigned int nIndex, CKNGeometricAtom *pNeighbor)
{
    if (nIndex >= m_vectNeighbor.size())
        return;

    m_vectNeighbor[nIndex] = pNeighbor->GetID();

    if (pNeighbor->IsPeriodicAtom())
        m_vectCouplingType[nIndex] = PERIODIC_CP;

    m_vectNeighborCoordination[nIndex] = pNeighbor->GetCoordination();
    m_vectNeighborPeriodicDirection[nIndex] = pNeighbor->GetPeriodicDirection();
    m_vectNeighborMaterial[nIndex] = pNeighbor->GetMaterialNumber();
}

void CKNGeometricAtom::ShiftID(double fShift)
{
    if( - 1 != m_fAtomID )
        m_fAtomID += fShift; 
}

bool CKNGeometricAtom::IsPeriodicCoupling(int nIndex)
{
    if (nIndex < 0 || (unsigned int)nIndex >= m_vectCouplingType.size())
        return false;

    return m_vectCouplingType[nIndex] == PERIODIC_CP ? true : false;
}

CKNGeometricCoordination CKNGeometricAtom::GetNeighborCoordination(int nIndex)
{
    if (nIndex < 0 || (unsigned int)nIndex >= m_vectNeighborCoordination.size())
        return m_coordination;

    return m_vectNeighborCoordination[nIndex];
}

int CKNGeometricAtom::GetNeighborPeriodicDirection(int nIndex)
{
    if (nIndex < 0 || (unsigned int)nIndex >= m_vectNeighborPeriodicDirection.size())
        return NONE;

    return m_vectNeighborPeriodicDirection[nIndex];
}

MATERIAL_INDEX CKNGeometricAtom::GetMaterialMaterialNumber(unsigned int nIndex)
{
    if (nIndex < 0 || (unsigned int)nIndex >= m_vectNeighborPeriodicDirection.size())
        return ATOM_NUM_BASE;

    return m_vectNeighborMaterial[nIndex];
}

void CKNGeometricAtom::SetType(ATOM_TYPE type, MATERIAL_INDEX number)
{
    m_AtomType = type; 
    m_MaterialNumber = number;
}