IGeometricUnitCellInfo Class Reference

Iterface for Unitcell information. More...

#include "IGeometricUnitCellInfo.h"

Inheritance diagram for IGeometricUnitCellInfo:

Collaboration diagram for IGeometricUnitCellInfo:

Public Member Functions
void	InitCoordination ()
	Initial Coordination information. More...
virtual void	SetAtomCoordination ()=0
	Atom coordination setting. More...
virtual void	SetNeighborCoordination ()=0
	Neighbor atom coordiantion setting. More...
virtual void	SetUnitCellSize (double fUnitcellSize[3])=0
	Unitcell size setting. More...
int	GetA2CNeighborCount ()
	Get neigbhor relation count. More...
int	GetC2ANeighborCount ()
	Get neigbhor relation count. More...
	IGeometricUnitCellInfo ()
	~IGeometricUnitCellInfo ()
unsigned int	GetAnionCount ()
unsigned int	GetCationCount ()
	Get anion count in Unitcell. More...
double *	GetUnitcCellSize ()
	Get cation count in Unitcell. More...
CGeometricCoordination	GetAtomCoordination (CGeometricAtom::ATOM_TYPE atomType, unsigned int nIndex)
	Get Unitcell size x, y, z direction axis. More...
CGeometricCoordination	GetNeighborCoordination (CGeometricAtom::NEIGHOR_RELATION neighborType, unsigned int nIndex)
	Get neigbhor atom coordination from Unitcell. More...
void	RotateNeighbor (CMatrixOperation::CDMatrix *pRotationMatrix)
	Rotating neighbor coordination. More...
void	RotateAxis (CMatrixOperation::CDMatrix *pRotationMatrix)
	Rotating axis. More...

Protected Member Functions
void	SetAtomCoordination (CGeometricAtom::ATOM_TYPE type, double x, double y, double z)
	Set single atom coordination. More...
void	SetNeighborCoordination (CGeometricAtom::NEIGHOR_RELATION type, double x, double y, double z)
	Set single neighbor coordination. More...

Protected Attributes
double	m_UnitCellSize [3]
	Unitcell size x, y, z direction axis. More...
double	m_NeigbhorOriginSize [3]
	For neighbor distance calculation. More...
std::vector< CGeometricAtom >	m_vectAtomList_1
	Atom list in Unitcell for anion. More...
std::vector< CGeometricAtom >	m_vectAtomList_2
	Atom list in Unitcell for cation. More...
std::vector < CGeometricCoordination >	m_vectNeighborRelation1To2
	Neighbor relation list in Unitcell for anion to cation. More...
std::vector < CGeometricCoordination >	m_vectNeighborRelation2To1
	Neighbor relation list in Unitcell for cation to anion. More...

Detailed Description

Iterface for Unitcell information.

Date

03/Oct/2014

Definition at line 17 of file IGeometricUnitCellInfo.h.

Constructor & Destructor Documentation

IGeometricUnitCellInfo::IGeometricUnitCellInfo

(

)

Definition at line 11 of file IGeometricUnitCellInfo.cpp.

References m_UnitCellSize, CGeometricAtom::X_DIRECTION, CGeometricAtom::Y_DIRECTION, and CGeometricAtom::Z_DIRECTION.

{
    m_UnitCellSize[CGeometricAtom::X_DIRECTION] = 0.0;
    m_UnitCellSize[CGeometricAtom::Y_DIRECTION] = 0.0;
    m_UnitCellSize[CGeometricAtom::Z_DIRECTION] = 0.0;
}

IGeometricUnitCellInfo::~IGeometricUnitCellInfo

(

)

Definition at line 18 of file IGeometricUnitCellInfo.cpp.

{
}

Member Function Documentation

int IGeometricUnitCellInfo::GetA2CNeighborCount ( )

inline

Get neigbhor relation count.

Definition at line 24 of file IGeometricUnitCellInfo.h.

References m_vectNeighborRelation1To2.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

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unsigned int IGeometricUnitCellInfo::GetAnionCount ( )

inline

Definition at line 42 of file IGeometricUnitCellInfo.h.

References m_vectAtomList_1.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{ return m_vectAtomList_1.size(); }; 

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CGeometricCoordination IGeometricUnitCellInfo::GetAtomCoordination	(	CGeometricAtom::ATOM_TYPE	atomType,
		unsigned int	nIndex
	)

Get Unitcell size x, y, z direction axis.

Get atom coordination from Unitcell

Parameters

atomType	Atom type, anion or cation
nIndex	Atom Index

Returns

Atom coordination

Definition at line 27 of file IGeometricUnitCellInfo.cpp.

References CGeometricAtom::A, CGeometricAtom::C, m_vectAtomList_1, and m_vectAtomList_2.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{
    CGeometricCoordination      dumy;

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

    return dumy;
}

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int IGeometricUnitCellInfo::GetC2ANeighborCount ( )

inline

Get neigbhor relation count.

Definition at line 25 of file IGeometricUnitCellInfo.h.

References m_vectNeighborRelation2To1.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

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unsigned int IGeometricUnitCellInfo::GetCationCount ( )

inline

Get anion count in Unitcell.

Definition at line 43 of file IGeometricUnitCellInfo.h.

References m_vectAtomList_2.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{ return m_vectAtomList_2.size(); }; 

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CGeometricCoordination IGeometricUnitCellInfo::GetNeighborCoordination	(	CGeometricAtom::NEIGHOR_RELATION	neighborType,
		unsigned int	nIndex
	)

Get neigbhor atom coordination from Unitcell.

Parameters

neighborType	Neighbor Atom type, anion or cation
nIndex	Atom Index

Returns

Atom coordination

Definition at line 53 of file IGeometricUnitCellInfo.cpp.

References CGeometricAtom::A2C, CGeometricAtom::C2A, m_vectNeighborRelation1To2, and m_vectNeighborRelation2To1.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{
    CGeometricCoordination      dumy;

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

    return dumy;
}

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double* IGeometricUnitCellInfo::GetUnitcCellSize ( )

inline

Get cation count in Unitcell.

Definition at line 44 of file IGeometricUnitCellInfo.h.

References m_UnitCellSize.

Referenced by CGeometricShape::MapElecAtomOnPoissonGrid(), and CGeometricShape::SetAtomAndNeighborInformation().

{ return m_UnitCellSize; }; 

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void IGeometricUnitCellInfo::InitCoordination

(

)

Initial Coordination information.

Definition at line 178 of file IGeometricUnitCellInfo.cpp.

References m_vectAtomList_1, m_vectAtomList_2, m_vectNeighborRelation1To2, and m_vectNeighborRelation2To1.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{
    m_vectAtomList_1.clear();
    m_vectAtomList_2.clear();
    m_vectNeighborRelation1To2.clear();
    m_vectNeighborRelation2To1.clear();
}

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void IGeometricUnitCellInfo::RotateAxis

(

CMatrixOperation::CDMatrix *

pRotationMatrix

)

Rotating axis.

Parameters

pRotationMatrix

Rotation matrix

Definition at line 124 of file IGeometricUnitCellInfo.cpp.

References CMatrixOperation::CVector::GetAt(), CComplex::GetRealNumber(), m_UnitCellSize, CMatrixOperation::MVMul(), CMatrixOperation::CVector::SetAt(), and CMatrixOperation::CVector::SetSize().

{
    CMatrixOperation::CVector           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);

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

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

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void IGeometricUnitCellInfo::RotateNeighbor

(

CMatrixOperation::CDMatrix *

pRotationMatrix

)

Rotating neighbor coordination.

Parameters

pRotationMatrix

Rotation matrix

Definition at line 145 of file IGeometricUnitCellInfo.cpp.

References CMatrixOperation::CVector::GetAt(), CComplex::GetRealNumber(), m_vectNeighborRelation1To2, m_vectNeighborRelation2To1, CMatrixOperation::MVMul(), CMatrixOperation::CVector::SetAt(), and CMatrixOperation::CVector::SetSize().

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

{
    CMatrixOperation::CVector           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);
        
        CMatrixOperation::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);
        
        CMatrixOperation::MVMul(pRotationMatrix, &Vector, &Result);
        m_vectNeighborRelation2To1[i].SetCoordination(Result.GetAt(0).GetRealNumber(), Result.GetAt(1).GetRealNumber(), Result.GetAt(2).GetRealNumber());
    }

}

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virtual void IGeometricUnitCellInfo::SetAtomCoordination ( )

pure virtual

Atom coordination setting.

Implemented in CGeometricUnitCellInfo_cubic, and CGeometricUnitCellInfo_zincblende.

Referenced by CGeometricShape::SetAtomAndNeighborInformation(), CGeometricUnitCellInfo_zincblende::SetAtomCoordination(), and CGeometricUnitCellInfo_cubic::SetAtomCoordination().

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void IGeometricUnitCellInfo::SetAtomCoordination ( CGeometricAtom::ATOM_TYPE  type, double  x, double  y, double  z  )

protected

Set single atom coordination.

Parameters

type	Atom type
x	x coordination
y	y coordination
z	z coordination

Definition at line 80 of file IGeometricUnitCellInfo.cpp.

References CGeometricAtom::A, ATOM_NUM_BASE, CGeometricAtom::C, m_vectAtomList_1, m_vectAtomList_2, CGeometricAtom::SetCoordination(), and CGeometricAtom::SetType().

{
    CGeometricAtom          atom;

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

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

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virtual void IGeometricUnitCellInfo::SetNeighborCoordination ( )

pure virtual

Neighbor atom coordiantion setting.

Implemented in CGeometricUnitCellInfo_cubic, and CGeometricUnitCellInfo_zincblende.

Referenced by CGeometricShape::SetAtomAndNeighborInformation(), CGeometricUnitCellInfo_zincblende::SetNeighborCoordination(), and CGeometricUnitCellInfo_cubic::SetNeighborCoordination().

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void IGeometricUnitCellInfo::SetNeighborCoordination ( CGeometricAtom::NEIGHOR_RELATION  type, double  x, double  y, double  z  )

protected

Set single neighbor coordination.

Parameters

type	Neighbor relationship type
x	x axis distance
y	y axis distance
z	z axis distance

Definition at line 104 of file IGeometricUnitCellInfo.cpp.

References CGeometricAtom::A2C, CGeometricAtom::C2A, m_vectNeighborRelation1To2, m_vectNeighborRelation2To1, and CGeometricCoordination::SetCoordination().

{
    CGeometricCoordination      relationCoordnation;

    relationCoordnation.SetCoordination(x, y, z);

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

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virtual void IGeometricUnitCellInfo::SetUnitCellSize ( double  fUnitcellSize[3] )

pure virtual

Unitcell size setting.

Implemented in CGeometricUnitCellInfo_cubic, and CGeometricUnitCellInfo_zincblende.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

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Member Data Documentation

double IGeometricUnitCellInfo::m_NeigbhorOriginSize[3]

protected

For neighbor distance calculation.

Definition at line 32 of file IGeometricUnitCellInfo.h.

Referenced by CGeometricUnitCellInfo_zincblende::SetNeighborCoordination(), and CGeometricUnitCellInfo_zincblende::SetUnitCellSize().

double IGeometricUnitCellInfo::m_UnitCellSize[3]

protected

Unitcell size x, y, z direction axis.

Definition at line 31 of file IGeometricUnitCellInfo.h.

Referenced by GetUnitcCellSize(), IGeometricUnitCellInfo(), RotateAxis(), CGeometricUnitCellInfo_zincblende::SetAtomCoordination(), CGeometricUnitCellInfo_cubic::SetAtomCoordination(), CGeometricUnitCellInfo_cubic::SetNeighborCoordination(), CGeometricUnitCellInfo_zincblende::SetUnitCellSize(), and CGeometricUnitCellInfo_cubic::SetUnitCellSize().

std::vector<CGeometricAtom> IGeometricUnitCellInfo::m_vectAtomList_1

protected

Atom list in Unitcell for anion.

Definition at line 33 of file IGeometricUnitCellInfo.h.

Referenced by GetAnionCount(), GetAtomCoordination(), InitCoordination(), and SetAtomCoordination().

std::vector<CGeometricAtom> IGeometricUnitCellInfo::m_vectAtomList_2

protected

Atom list in Unitcell for cation.

Definition at line 34 of file IGeometricUnitCellInfo.h.

Referenced by GetAtomCoordination(), GetCationCount(), InitCoordination(), and SetAtomCoordination().

std::vector<CGeometricCoordination> IGeometricUnitCellInfo::m_vectNeighborRelation1To2

protected

Neighbor relation list in Unitcell for anion to cation.

Definition at line 35 of file IGeometricUnitCellInfo.h.

Referenced by GetA2CNeighborCount(), GetNeighborCoordination(), InitCoordination(), RotateNeighbor(), and SetNeighborCoordination().

std::vector<CGeometricCoordination> IGeometricUnitCellInfo::m_vectNeighborRelation2To1

protected

Neighbor relation list in Unitcell for cation to anion.

Definition at line 36 of file IGeometricUnitCellInfo.h.

Referenced by GetC2ANeighborCount(), GetNeighborCoordination(), InitCoordination(), RotateNeighbor(), and SetNeighborCoordination().

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The documentation for this class was generated from the following files:

• D:/For Doxygen/IGeometricUnitCellInfo.h
• D:/For Doxygen/IGeometricUnitCellInfo.cpp