Class for calculating zincblend parameter. More...

#include "ZincblendeParam.h"

Collaboration diagram for CZincblendeParam:

Public Member Functions
	CZincblendeParam ()

	~CZincblendeParam ()

void	BuildZincblendParam (GEO_PARAMETER &parameter)
	Calculating zincblend parameter. More...

Public Attributes
int	m_nAtomBonds
	Atom count. More...

CMatrixOperation::CDMatrix	m_matrixCoord
	Matrix for coordination. More...

int	m_nBasisVectors

CMatrixOperation::CDMatrix	m_matrixBasis_Vector

CMatrixOperation::CDMatrix	m_matrixType1_Bond_Vector

CMatrixOperation::CDMatrix	m_matrixType2_Bond_Vector

CMatrixOperation::CDMatrix	m_matrixBond_Vector

CMatrixOperation::CDMatrix	m_matrixCrystal_Original_Axis

Private Member Functions
void	BuildCoord ()

void	BuildBasisVector ()

void	BuildType1Bond ()

void	BuildType2Bond ()

void	BuildBondVector ()

void	BuildCrystalOriginalAxis ()

void	CalculateLatticeCoonstants (GEO_PARAMETER &parameter)

void	BuildMatrix (int nRowCount, int nColumnCount, CMatrixOperation::CDMatrix *pMatrix, double parameterBuffer[4][3])

Detailed Description

Class for calculating zincblend parameter.

Date: 03/Oct/2014

Definition at line 15 of file ZincblendeParam.h.

Constructor & Destructor Documentation

CZincblendeParam::CZincblendeParam ( )

Definition at line 9 of file ZincblendeParam.cpp.

10 {

11 }

CZincblendeParam::~CZincblendeParam ( )

Definition at line 14 of file ZincblendeParam.cpp.

15 {

16 }

Member Function Documentation

void CZincblendeParam::BuildBasisVector ( )

private

Definition at line 32 of file ZincblendeParam.cpp.

References BuildMatrix(), m_matrixBasis_Vector, and m_nBasisVectors.

Referenced by BuildZincblendParam().

 {
     double                              parameterBuffer[4][3] = { { 0.5, 0.5, 0 },
                                                                     { 0.5, 0, 0.5 },
                                                                     { 0, 0.5, 0.5 },
                                                                     { 0, 0, 0 } };
     m_nBasisVectors = 4;
     BuildMatrix(3, 3, &m_matrixBasis_Vector, parameterBuffer);
 }

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void CZincblendeParam::BuildBondVector ( )

private

Definition at line 63 of file ZincblendeParam.cpp.

References CMatrixOperation::CDMatrix::BuildMatrixFirst(), CMatrixOperation::CDMatrix::GetColumnCount(), CMatrixOperation::CDMatrix::GetRowCount(), m_matrixBond_Vector, m_matrixType1_Bond_Vector, m_matrixType2_Bond_Vector, CMatrixOperation::CDMatrix::ScalarMultiple(), and CMatrixOperation::CDMatrix::SetElement().

Referenced by BuildZincblendParam().

 {
     m_matrixBond_Vector.BuildMatrixFirst(8, 3);
     m_matrixBond_Vector.SetElement(0, 0, 0, 0, m_matrixType1_Bond_Vector.GetRowCount(), m_matrixType1_Bond_Vector.GetColumnCount(), m_matrixType1_Bond_Vector);
     m_matrixBond_Vector.SetElement(4, 0, 0, 0, m_matrixType2_Bond_Vector.GetRowCount(), m_matrixType2_Bond_Vector.GetColumnCount(), m_matrixType2_Bond_Vector);
     m_matrixBond_Vector.ScalarMultiple(0.25);
 }

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void CZincblendeParam::BuildCoord ( )

private

Definition at line 105 of file ZincblendeParam.cpp.

References BuildMatrix(), and m_matrixCoord.

Referenced by BuildZincblendParam().

 {
     double                              parameterBuffer[4][3] = { { 0, 0, 0 },
                                                                 { 0.25, 0.25, 0.25},
                                                                 { 0, 0, 0 },
                                                                 { 0, 0, 0 }};
     BuildMatrix(2, 3, &m_matrixCoord, parameterBuffer);
 }

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void CZincblendeParam::BuildCrystalOriginalAxis ( )

private

Definition at line 71 of file ZincblendeParam.cpp.

References BuildMatrix(), and m_matrixCrystal_Original_Axis.

Referenced by BuildZincblendParam().

 {
     double                              parameterBuffer[4][3] = { { 1, 0, 0 },
                                                                     { 0, 1, 0 },
                                                                     { 0, 0, 1 },
                                                                     { 0, 0, 0 } };
     
     BuildMatrix(3, 3, &m_matrixCrystal_Original_Axis, parameterBuffer);
 }

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void CZincblendeParam::BuildMatrix	(	int	nRowCount,
		int	nColumnCount,
		CMatrixOperation::CDMatrix *	pMatrix,
		double	parameterBuffer[4][3]
	)

private

Definition at line 115 of file ZincblendeParam.cpp.

References CMatrixOperation::CDMatrix::BuildMatrixFirst(), CMatrixOperation::CVector::SetAt(), CMatrixOperation::CDMatrix::SetRowElement(), and CMatrixOperation::CVector::SetSize().

Referenced by BuildBasisVector(), BuildCoord(), BuildCrystalOriginalAxis(), BuildType1Bond(), and BuildType2Bond().

 { 
     int                                 i, j;
     CMatrixOperation::CVector           vectorTemp;
 
     pMatrix->BuildMatrixFirst(nRowCount, nColumnCount);
     vectorTemp.SetSize(nColumnCount);
     for (i = 0; i < nRowCount; i++)
     {
         for (j = 0; j < nColumnCount; j++)
         {
             vectorTemp.SetAt(j, parameterBuffer[i][j], 0);
         }
         pMatrix->SetRowElement(vectorTemp, i);
     }
 }

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void CZincblendeParam::BuildType1Bond ( )

private

Definition at line 53 of file ZincblendeParam.cpp.

References BuildMatrix(), and m_matrixType1_Bond_Vector.

Referenced by BuildZincblendParam().

 {
     double                              parameterBuffer[4][3] = { { 1, 1, 1 },
                                                                     { 1, -1, -1 },
                                                                     { -1, 1, -1 },
                                                                     { -1, -1, 1 } };
 
     BuildMatrix(4, 3, &m_matrixType1_Bond_Vector, parameterBuffer);
 }

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void CZincblendeParam::BuildType2Bond ( )

private

Definition at line 42 of file ZincblendeParam.cpp.

References BuildMatrix(), m_matrixType2_Bond_Vector, and m_nAtomBonds.

Referenced by BuildZincblendParam().

 {
     double                              parameterBuffer[4][3] = { { -1, -1, -1 },
                                                                     { -1, 1, 1 },
                                                                     { 1, -1, 1 },
                                                                     { 1, 1, -1 } };
 
     m_nAtomBonds = 4;
     BuildMatrix(4, 3, &m_matrixType2_Bond_Vector, parameterBuffer);
 }

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void CZincblendeParam::BuildZincblendParam ( GEO_PARAMETER & parameter )

Calculating zincblend parameter.

Parameters

[out] paramter Geometric parameters

Definition at line 21 of file ZincblendeParam.cpp.

References BuildBasisVector(), BuildBondVector(), BuildCoord(), BuildCrystalOriginalAxis(), BuildType1Bond(), BuildType2Bond(), and CalculateLatticeCoonstants().

 {
     BuildCoord();
     BuildBasisVector();
     BuildType1Bond();
     BuildType2Bond();
     BuildBondVector();
     BuildCrystalOriginalAxis();
     CalculateLatticeCoonstants(parameter);
 }

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void CZincblendeParam::CalculateLatticeCoonstants ( GEO_PARAMETER & parameter )

private

Parameters

[out] paramter Geometric parameters

Definition at line 84 of file ZincblendeParam.cpp.

References GEO_PARAMETER::fL, GEO_PARAMETER::fM, GEO_PARAMETER::fN, CMatrixOperation::CDMatrix::GetElement(), CComplex::GetRealNumber(), and m_matrixCrystal_Original_Axis.

Referenced by BuildZincblendParam().

 {
     CComplex            ax, ay, az;
     CComplex            ax_square, ay_square, az_square;
     double              sqrt_real;
 
     
     ax = m_matrixCrystal_Original_Axis.GetElement(0, 0);
     ay = m_matrixCrystal_Original_Axis.GetElement(1, 1);
     az = m_matrixCrystal_Original_Axis.GetElement(2, 2);
 
     ax_square = ax * ax;
     ay_square = ay * ay;
     az_square = az * az;
 
     sqrt_real = sqrt(ax_square.GetRealNumber() + ay_square.GetRealNumber() + az_square.GetRealNumber());
     parameter.fL = ax_square.GetRealNumber() / sqrt_real;
     parameter.fM = ay_square.GetRealNumber() / sqrt_real;
     parameter.fN = az_square.GetRealNumber() / sqrt_real;
 }