Class for Geometric unit cell for cubic. More...

#include "GeometricUnitCellInfo_zincblende.h"

Inheritance diagram for CGeometricUnitCellInfo_zincblende:

Collaboration diagram for CGeometricUnitCellInfo_zincblende:

Public Member Functions
	CGeometricUnitCellInfo_zincblende ()

	~CGeometricUnitCellInfo_zincblende ()

virtual void	SetAtomCoordination ()
	Atom coordination setting. More...

virtual void	SetNeighborCoordination ()
	Neighbor atom coordiantion setting. More...

virtual void	SetUnitCellSize (double fUnitcellSize[3])
	Unitcell size setting. More...

void	SetDireciton (int nDirectionSingle)
	Set direction information. More...

Public Member Functions inherited from IGeometricUnitCellInfo
void	InitCoordination ()
	Initial Coordination information. 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...

Private Attributes
int	m_nDirectionSingle
	Directoin information. More...

Additional Inherited Members
Protected Member Functions inherited from IGeometricUnitCellInfo
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 inherited from IGeometricUnitCellInfo
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

Class for Geometric unit cell for cubic.

Date: 02/July/2015

Definition at line 14 of file GeometricUnitCellInfo_zincblende.h.

Constructor & Destructor Documentation

CGeometricUnitCellInfo_zincblende::CGeometricUnitCellInfo_zincblende ( )

Definition at line 11 of file GeometricUnitCellInfo_zincblende.cpp.

References m_nDirectionSingle.

 {
     m_nDirectionSingle = 100;
 }

CGeometricUnitCellInfo_zincblende::~CGeometricUnitCellInfo_zincblende ( )

Definition at line 16 of file GeometricUnitCellInfo_zincblende.cpp.

17 {

18 }

Member Function Documentation

void CGeometricUnitCellInfo_zincblende::SetAtomCoordination ( )

virtual

Atom coordination setting.

< Anion

< Cation

< Anion

< Cation

< Anion

< Cation

Implements IGeometricUnitCellInfo.

Definition at line 20 of file GeometricUnitCellInfo_zincblende.cpp.

References CGeometricAtom::A, CGeometricAtom::C, m_nDirectionSingle, IGeometricUnitCellInfo::m_UnitCellSize, and IGeometricUnitCellInfo::SetAtomCoordination().

 {
     char                szMsg[1024];
     switch (m_nDirectionSingle)
     {
     case 100:
         /*IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.13577375, 0.40732125, 0.13577375);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.40732125, 0.13577375, 0.13577375);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.13577375, 0.13577375, 0.40732125);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.40732125, 0.40732125, 0.40732125);*/
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 1 / 4., m_UnitCellSize[1] * 3 / 4., m_UnitCellSize[2] * 1 / 4.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 1 / 4., m_UnitCellSize[2] * 1 / 4.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 1 / 4., m_UnitCellSize[1] * 1 / 4., m_UnitCellSize[2] * 3 / 4.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 3 / 4., m_UnitCellSize[2] * 3 / 4.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 2 / 2., m_UnitCellSize[2] * 1 / 2.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 2 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 2 / 2.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 2 / 2., m_UnitCellSize[1] * 2 / 2., m_UnitCellSize[2] * 2 / 2.);
         break;
     case 110:
         /*///< Anion
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.384026168773379417142876945945, 0.384026157328507977695153385866, 0.543094983814507603625543197268);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.192013084386689680815862857344, 0.192013078664253988847576692933, 0.271547487860880731869173132509);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.192013087247907499044430323920, 0.384026157328507977695153385866, 0.407321237860880647208006166693);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.384026160189725795923720852443, 0.192013078664253933336425461675, 0.135773741907253858718362948821);*/
 
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1], m_UnitCellSize[2]);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1], m_UnitCellSize[2] * 3 / 4.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0], m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 4.);
         break;
     case 111:
         /*///< Anion
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.391945055556924770723270512462, 0.384026157328507977695153385866, 0.221717605309471682550892523977);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.705501100002464687221959138697, 0.384026157328507977695153385866, 0.665152815928415019897101956303);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.078389011111384965246884348744, 0.192013078664254016603152308562, 0.110858802654735841275446261989);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.391945055556924826234421743720, 0.192013078664254016603152308562, 0.554294013273679220255019117758);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.078389011111385020758035580002, 0.384026157328508033206304617124, 0.443435210618943309590633816697);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, 0.705501100002464687221959138697, 0.192013078664253933336425461675, 0.332576407964207509948550978152);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.627112088891079721975074789952, 0.384026157328507977695153385866, 0.221717605309471627039741292720);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.940668133336619582962612184929, 0.384026157328507977695153385866, 0.665152815928415019897101956303);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.313556044445539916498688626234, 0.192013078664253988847576692933, 0.110858802654735855153234069803);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.627112088891079721975074789952, 0.192013078664253988847576692933, 0.554294013273679220255019117758);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.313556044445539916498688626234, 0.384026157328507977695153385866, 0.443435210618943309590633816697);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, 0.940668133336619582962612184929, 0.192013078664253961092001077304, 0.332576407964207509948550978152);*/
                 
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 5 / 12., m_UnitCellSize[1], m_UnitCellSize[2] * 1 / 3.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1], m_UnitCellSize[2]);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 1 / 12., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 6.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 5 / 12., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 5 / 6.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 1 / 12., m_UnitCellSize[1], m_UnitCellSize[2] * 2 / 3.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
         
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 2 / 3., m_UnitCellSize[1], m_UnitCellSize[2] * 1 / 3.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1], m_UnitCellSize[2]);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 1 / 3., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 6.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 2 / 3., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 5 / 6.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0] * 1 / 3., m_UnitCellSize[1], m_UnitCellSize[2] * 2 / 3.);
         IGeometricUnitCellInfo::SetAtomCoordination(CGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
         break;
     }
 }

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void CGeometricUnitCellInfo_zincblende::SetDireciton ( int nDirectionSingle )

inline

Set direction information.

Definition at line 24 of file GeometricUnitCellInfo_zincblende.h.

References m_nDirectionSingle.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

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void CGeometricUnitCellInfo_zincblende::SetNeighborCoordination ( )

virtual

Neighbor atom coordiantion setting.

Implements IGeometricUnitCellInfo.

Definition at line 91 of file GeometricUnitCellInfo_zincblende.cpp.

References CGeometricAtom::A2C, CGeometricAtom::C2A, IGeometricUnitCellInfo::m_NeigbhorOriginSize, and IGeometricUnitCellInfo::SetNeighborCoordination().

 {
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::A2C, m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[1] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::A2C, m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::A2C, -1 * m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::A2C, -1 * m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
 
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::C2A, -1 * m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::C2A, -1 * m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::C2A, m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
     IGeometricUnitCellInfo::SetNeighborCoordination(CGeometricAtom::C2A, m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
 }

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void CGeometricUnitCellInfo_zincblende::SetUnitCellSize ( double fUnitcellSize[3] )

virtual

Unitcell size setting.

Parameters

fUnitcellSize Unitcell size for x, y, z direciton

Implements IGeometricUnitCellInfo.

Definition at line 107 of file GeometricUnitCellInfo_zincblende.cpp.

References m_nDirectionSingle, IGeometricUnitCellInfo::m_NeigbhorOriginSize, and IGeometricUnitCellInfo::m_UnitCellSize.

 {
     for (int i = 0; i < 3; ++i)
     {
         m_NeigbhorOriginSize[i] = fUnitcellSize[i];
         m_UnitCellSize[i] = fUnitcellSize[i];
     }
 
     switch (m_nDirectionSingle)
     {
     case 110:
         /*m_UnitCellSize[0] = 0.384026157328507866672850923351;
         m_UnitCellSize[1] = 0.384026157328507866672850923351;
         m_UnitCellSize[2] = 0.543095;*/
         m_UnitCellSize[0] = m_UnitCellSize[0] * (1 / sqrt(2.));
         m_UnitCellSize[1] = m_UnitCellSize[1] * (1 / sqrt(2.));
         m_UnitCellSize[2] = m_UnitCellSize[2];
         break;
     case 111:
         /*m_UnitCellSize[0] = 0.940668133336619582962612184929;
         m_UnitCellSize[1] = 0.384026157328508033206304617124;
         m_UnitCellSize[2] = 0.665152815928415019897101956303;*/
         m_UnitCellSize[0] = m_UnitCellSize[0] * 1.732050807568878;
         m_UnitCellSize[1] = m_UnitCellSize[1] * (1 / sqrt(2.));
         m_UnitCellSize[2] = m_UnitCellSize[2] * 1.224744871391589;
         break;
     }
 }

Member Data Documentation

int CGeometricUnitCellInfo_zincblende::m_nDirectionSingle

private

Directoin information.

Definition at line 27 of file GeometricUnitCellInfo_zincblende.h.

Referenced by CGeometricUnitCellInfo_zincblende(), SetAtomCoordination(), SetDireciton(), and SetUnitCellSize().

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

D:/For Doxygen/GeometricUnitCellInfo_zincblende.h
D:/For Doxygen/GeometricUnitCellInfo_zincblende.cpp

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation