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

#include "KNGeometricUnitCellInfo_zincblende.h"

Inheritance diagram for CKNGeometricUnitCellInfo_zincblende:

Collaboration diagram for CKNGeometricUnitCellInfo_zincblende:

Public Member Functions
	CKNGeometricUnitCellInfo_zincblende ()

	~CKNGeometricUnitCellInfo_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 IKNGeometricUnitCellInfo
void	InitCoordination ()
	Initial Coordination information. More...

int	GetA2CNeighborCount ()
	Get neigbhor relation count. More...

int	GetC2ANeighborCount ()
	Get neigbhor relation count. More...

	IKNGeometricUnitCellInfo ()

	~IKNGeometricUnitCellInfo ()

unsigned int	GetAnionCount ()

unsigned int	GetCationCount ()
	Get anion count in Unitcell. More...

double *	GetUnitcCellSize ()
	Get cation count in Unitcell. More...

CKNGeometricCoordination	GetAtomCoordination (CKNGeometricAtom::ATOM_TYPE atomType, unsigned int nIndex)
	Get Unitcell size x, y, z direction axis. More...

CKNGeometricCoordination	GetNeighborCoordination (CKNGeometricAtom::NEIGHOR_RELATION neighborType, unsigned int nIndex)
	Get neigbhor atom coordination from Unitcell. More...

void	RotateNeighbor (CKNMatrixOperation::CKNDMatrix *pRotationMatrix)
	Rotating neighbor coordination. More...

void	RotateAxis (CKNMatrixOperation::CKNDMatrix *pRotationMatrix)
	Rotating axis. More...

Private Attributes
int	m_nDirectionSingle
	Directoin information. More...

Additional Inherited Members
Protected Member Functions inherited from IKNGeometricUnitCellInfo
void	SetAtomCoordination (CKNGeometricAtom::ATOM_TYPE type, double x, double y, double z)
	Set single atom coordination. More...

void	SetNeighborCoordination (CKNGeometricAtom::NEIGHOR_RELATION type, double x, double y, double z)
	Set single neighbor coordination. More...

Protected Attributes inherited from IKNGeometricUnitCellInfo
double	m_UnitCellSize [3]
	Unitcell size x, y, z direction axis. More...

double	m_NeigbhorOriginSize [3]
	For neighbor distance calculation. More...

std::vector< CKNGeometricAtom >	m_vectAtomList_1
	Atom list in Unitcell for anion. More...

std::vector< CKNGeometricAtom >	m_vectAtomList_2
	Atom list in Unitcell for cation. More...

std::vector < CKNGeometricCoordination >	m_vectNeighborRelation1To2
	Neighbor relation list in Unitcell for anion to cation. More...

std::vector < CKNGeometricCoordination >	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

Author: Kyu Nam Cho(mysto.nosp@m.us@k.nosp@m.orea..nosp@m.ac.k.nosp@m.r), Hoon Ryu(elec1.nosp@m.020@.nosp@m.gmail.nosp@m..com)

Definition at line 16 of file KNGeometricUnitCellInfo_zincblende.h.

Constructor & Destructor Documentation

CKNGeometricUnitCellInfo_zincblende::CKNGeometricUnitCellInfo_zincblende ( )

Definition at line 12 of file KNGeometricUnitCellInfo_zincblende.cpp.

References m_nDirectionSingle.

 {
     m_nDirectionSingle = 100;
 }

CKNGeometricUnitCellInfo_zincblende::~CKNGeometricUnitCellInfo_zincblende ( )

Definition at line 17 of file KNGeometricUnitCellInfo_zincblende.cpp.

18 {

19 }

Member Function Documentation

void CKNGeometricUnitCellInfo_zincblende::SetAtomCoordination ( )

virtual

Atom coordination setting.

< Anion

< Cation

< Anion

< Cation

< Anion

< Cation

Implements IKNGeometricUnitCellInfo.

Definition at line 21 of file KNGeometricUnitCellInfo_zincblende.cpp.

References CKNGeometricAtom::A, CKNGeometricAtom::C, m_nDirectionSingle, IKNGeometricUnitCellInfo::m_UnitCellSize, and IKNGeometricUnitCellInfo::SetAtomCoordination().

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

Here is the call graph for this function:

void CKNGeometricUnitCellInfo_zincblende::SetDireciton ( int nDirectionSingle )

inline

Set direction information.

Definition at line 26 of file KNGeometricUnitCellInfo_zincblende.h.

References m_nDirectionSingle.

Referenced by CKNGeometricShape::SetAtomAndNeighborInformation().

Here is the caller graph for this function:

void CKNGeometricUnitCellInfo_zincblende::SetNeighborCoordination ( )

virtual

Neighbor atom coordiantion setting.

Implements IKNGeometricUnitCellInfo.

Definition at line 92 of file KNGeometricUnitCellInfo_zincblende.cpp.

References CKNGeometricAtom::A2C, CKNGeometricAtom::C2A, IKNGeometricUnitCellInfo::m_NeigbhorOriginSize, and IKNGeometricUnitCellInfo::SetNeighborCoordination().

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

Here is the call graph for this function:

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

virtual

Unitcell size setting.

Parameters

fUnitcellSize Unitcell size for x, y, z direciton

Implements IKNGeometricUnitCellInfo.

Definition at line 108 of file KNGeometricUnitCellInfo_zincblende.cpp.

References m_nDirectionSingle, IKNGeometricUnitCellInfo::m_NeigbhorOriginSize, and IKNGeometricUnitCellInfo::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 CKNGeometricUnitCellInfo_zincblende::m_nDirectionSingle

private

Directoin information.

Definition at line 29 of file KNGeometricUnitCellInfo_zincblende.h.

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

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

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

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation