CGeometricAtom Class Reference

Class for Atom. More...

#include "GeometricAtom.h"

Collaboration diagram for CGeometricAtom:

Public Types
enum	ATOM_TYPE { A = 0, C }
enum	NEIGHOR_RELATION { A2C, C2A }
enum	COUPLING_TYPE { NORMAL_CP, PERIODIC_CP }
enum	PERIODIC_DIRECTION { NONE = 0, X_DIRECTION = 1, Y_DIRECTION = 2, Z_DIRECTION = 4 }

Public Member Functions
	CGeometricAtom ()
	~CGeometricAtom ()
void	SetID (double fID)
	Set atom ID. More...
double	GetID ()
void	ShiftID (double fShift)
	Get atom ID. More...
void	SetType (ATOM_TYPE type, MATERIAL_INDEX number)
	Set atom information. More...
void	SetMaterial (MATERIAL_INDEX number)
void	SetDomainMaterial (MATERIAL_INDEX number)
	Set atom material information. More...
void	SetDomainNumber (int nDomainNumber)
ATOM_TYPE	GetType ()
MATERIAL_INDEX	GetMaterialNumber ()
	Get atom typpe. More...
MATERIAL_INDEX	GetDomainMaterialNumber ()
	Get atom material type. More...
unsigned int	GetDomainNumber ()
	Get Domain atom material type. More...
CGeometricCoordination	GetCoordination ()
void	SetCoordination (CGeometricCoordination coordination)
	Get atom coordination. More...
void	SetCoordination (double *pfCoordination)
	Get atom coordination. More...
void	SetCoordination (double fXCoordination, double fYCoordination, double fZCoordination)
	Get atom coordination. More...
void	SetRatio (double fRatio[3])
	Set ratio. More...
unsigned int	GetNeighborCount ()
double	GetNeighborAtomID (unsigned int nIndex)
	Get neighbor atom count. More...
MATERIAL_INDEX	GetMaterialMaterialNumber (unsigned int nIndex)
	Get Neighbor material type. More...
void	SetNeighbor (unsigned int nIndex, CGeometricAtom *pNeighbor)
	Set neighbor information. More...
void	SetPeriodic (bool bPeriodic)
bool	IsPeriodicAtom ()
	Set atom is periodic. More...
bool	IsPeriodicCoupling (int nIndex)
	Check is this periodic atom. More...
CGeometricCoordination	GetNeighborCoordination (int nIndex)
	Get neighbor coordination. More...
int	GetNeighborPeriodicDirection (int nIndex)
	Get neighbor coupling periodic direction if has coupling with periodic atom. More...
void	SetPeriodicDirection (int periodicDirection)
void	AddPeridoicDirection (PERIODIC_DIRECTION periodicDirection)
	Set periodic direction. More...
int	GetPeriodicDirection ()
	Adding periodic direction. More...

Static Public Member Functions
static void	SetNeighborNumber (unsigned int nNeighborNumber)
	Get periodic direction information. More...

Private Attributes
ATOM_TYPE	m_AtomType
	Atom type. More...
MATERIAL_INDEX	m_MaterialNumber
	Atom material number. More...
MATERIAL_INDEX	m_DomainMaterialNumber
	Domain Atom material number. More...
unsigned int	m_nDomainNumber
CGeometricCoordination	m_coordination
	Atom coordination. More...
double	m_fAtomID
	Atom ID. More...
std::vector< double >	m_vectNeighbor
	Array of neighbor atom. More...
std::vector< MATERIAL_INDEX >	m_vectNeighborMaterial
	Array of neighbor material number. More...
std::vector < CGeometricCoordination >	m_vectNeighborCoordination
	Array of neighbor coordination. More...
std::vector< int >	m_vectNeighborPeriodicDirection
std::vector< COUPLING_TYPE >	m_vectCouplingType
	Array of neighbor periodic direction. More...
bool	m_bPeriodic
	Periodic information of atom. More...
int	m_periodicDirection
	Periodic direction information. More...

Static Private Attributes
static unsigned int	m_snNeighborNumber = 4
	Neighbor count. More...

Detailed Description

Class for Atom.

Date

03/Oct/2014

Definition at line 15 of file GeometricAtom.h.

Member Enumeration Documentation

enum CGeometricAtom::ATOM_TYPE

Enumerator
A
C

Definition at line 21 of file GeometricAtom.h.

{ A = 0, C }; 

enum CGeometricAtom::COUPLING_TYPE

Enumerator
NORMAL_CP
PERIODIC_CP

Definition at line 23 of file GeometricAtom.h.

{ NORMAL_CP, PERIODIC_CP }; 

enum CGeometricAtom::NEIGHOR_RELATION

Enumerator
A2C
C2A

Definition at line 22 of file GeometricAtom.h.

{ A2C, C2A }; 

enum CGeometricAtom::PERIODIC_DIRECTION

Enumerator
NONE
X_DIRECTION
Y_DIRECTION
Z_DIRECTION

Definition at line 24 of file GeometricAtom.h.

{ NONE = 0, X_DIRECTION = 1, Y_DIRECTION = 2, Z_DIRECTION = 4}; 

Constructor & Destructor Documentation

CGeometricAtom::CGeometricAtom

(

)

Definition at line 12 of file GeometricAtom.cpp.

References ATOM_DEFAULT_INDEX, ATOM_NUM_BASE, m_bPeriodic, m_coordination, m_fAtomID, m_periodicDirection, m_snNeighborNumber, m_vectCouplingType, m_vectNeighbor, m_vectNeighborCoordination, m_vectNeighborMaterial, m_vectNeighborPeriodicDirection, NONE, NORMAL_CP, and CGeometricCoordination::SetCoordination().

{
    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(CGeometricAtom::NONE);
        m_vectNeighborMaterial.push_back(ATOM_NUM_BASE);
    }

}

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CGeometricAtom::~CGeometricAtom

(

)

Definition at line 32 of file GeometricAtom.cpp.

{
}

Member Function Documentation

void CGeometricAtom::AddPeridoicDirection ( PERIODIC_DIRECTION  periodicDirection )

inline

Set periodic direction.

Definition at line 52 of file GeometricAtom.h.

References m_periodicDirection.

{ m_periodicDirection |= periodicDirection; }; 

CGeometricCoordination CGeometricAtom::GetCoordination ( )

inline

Definition at line 37 of file GeometricAtom.h.

References m_coordination.

Referenced by CGeometricShape::ConstructMapInfo(), CGeometricUnitCell::IsMachedNeighborRule(), CGeometricShape::RefillPeriodicBinding(), and SetNeighbor().

{ return m_coordination; }; 

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MATERIAL_INDEX CGeometricAtom::GetDomainMaterialNumber ( )

inline

Get atom material type.

Definition at line 35 of file GeometricAtom.h.

References m_DomainMaterialNumber.

Referenced by CGeometricShape::ConstructMapInfo().

{ return m_DomainMaterialNumber; }; 

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unsigned int CGeometricAtom::GetDomainNumber ( )

inline

Get Domain atom material type.

Definition at line 36 of file GeometricAtom.h.

References m_nDomainNumber.

Referenced by CGeometricShape::ConstructMapInfo().

{ return m_nDomainNumber; };

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double CGeometricAtom::GetID ( )

inline

Definition at line 27 of file GeometricAtom.h.

References m_fAtomID.

Referenced by CGeometricShape::ConstructMapInfo(), CGeometricUnitCell::CopyInnerAtomIndex(), and SetNeighbor().

{ return m_fAtomID; }; 

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MATERIAL_INDEX CGeometricAtom::GetMaterialMaterialNumber

(

unsigned int

nIndex

)

Get Neighbor material type.

Parameters

nIndex

Neighbor index

Returns

Periodic information of Neighbor material

Definition at line 158 of file GeometricAtom.cpp.

References ATOM_NUM_BASE, m_vectNeighborMaterial, and m_vectNeighborPeriodicDirection.

Referenced by CGeometricShape::ConstructMapInfo().

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

    return m_vectNeighborMaterial[nIndex];
}

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MATERIAL_INDEX CGeometricAtom::GetMaterialNumber ( )

inline

Get atom typpe.

Definition at line 34 of file GeometricAtom.h.

References m_MaterialNumber.

Referenced by CGeometricShape::ConstructMapInfo(), and SetNeighbor().

{ return m_MaterialNumber; }; 

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double CGeometricAtom::GetNeighborAtomID

(

unsigned int

nIndex

)

Get neighbor atom count.

Get neibhbor atom index

Parameters

nIndex

Neighbor index

Returns

Neighbor atom index

Definition at line 82 of file GeometricAtom.cpp.

References m_vectNeighbor.

Referenced by CGeometricUnitCell::BuildNeighborInformation(), CGeometricShape::ConstructMapInfo(), and CGeometricUnitCell::IsMachedNeighborRule().

{
    if (nIndex >= m_vectNeighbor.size())
        return NULL;

    return m_vectNeighbor[nIndex];
}

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CGeometricCoordination CGeometricAtom::GetNeighborCoordination

(

int

nIndex

)

Get neighbor coordination.

Parameters

nIndex

Neighbor index

Returns

Neighbor coordination

Definition at line 134 of file GeometricAtom.cpp.

References m_coordination, and m_vectNeighborCoordination.

Referenced by CGeometricShape::RefillPeriodicBinding().

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

    return m_vectNeighborCoordination[nIndex];
}

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unsigned int CGeometricAtom::GetNeighborCount ( )

inline

Definition at line 42 of file GeometricAtom.h.

References m_vectNeighbor.

Referenced by CGeometricUnitCell::BuildNeighborInformation(), and CGeometricShape::ConstructMapInfo().

{ return m_vectNeighbor.size(); }; 

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int CGeometricAtom::GetNeighborPeriodicDirection

(

int

nIndex

)

Get neighbor coupling periodic direction if has coupling with periodic atom.

Parameters

nIndex

Neighbor index

Returns

Periodic information of Neighbor atom

Definition at line 146 of file GeometricAtom.cpp.

References m_vectNeighborPeriodicDirection, and NONE.

Referenced by CGeometricShape::RefillPeriodicBinding().

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

    return m_vectNeighborPeriodicDirection[nIndex];
}

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int CGeometricAtom::GetPeriodicDirection ( )

inline

Adding periodic direction.

Definition at line 53 of file GeometricAtom.h.

References m_periodicDirection.

Referenced by SetNeighbor().

{ return m_periodicDirection; }; 

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ATOM_TYPE CGeometricAtom::GetType ( )

inline

Definition at line 33 of file GeometricAtom.h.

References m_AtomType.

Referenced by CGeometricUnitCell::BuildNeighborInformation(), CGeometricShape::ConstructMapInfo(), and CGeometricUnitCell::FindingNeighborInUnitcell().

{ return m_AtomType; }; 

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bool CGeometricAtom::IsPeriodicAtom ( )

inline

Set atom is periodic.

Definition at line 47 of file GeometricAtom.h.

References m_bPeriodic.

Referenced by CGeometricShape::ConstructMapInfo(), CGeometricShape::GetAtomByIndex(), and SetNeighbor().

{ return m_bPeriodic; }; 

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bool CGeometricAtom::IsPeriodicCoupling

(

int

nIndex

)

Check is this periodic atom.

Check with neighbor coupling match with periodic atom

Parameters

nIndex

Neighbor index

Returns

Periodic information

Definition at line 122 of file GeometricAtom.cpp.

References m_vectCouplingType, and PERIODIC_CP.

Referenced by CGeometricShape::ConstructMapInfo(), and CGeometricShape::RefillPeriodicBinding().

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

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

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void CGeometricAtom::SetCoordination

(

CGeometricCoordination

coordination

)

Get atom coordination.

Get atom coordination

Parameters

coordination

Coordination that want to set

Definition at line 47 of file GeometricAtom.cpp.

References CGeometricCoordination::GetCoordinationAll(), m_coordination, and CGeometricCoordination::SetCoordination().

Referenced by CGeometricUnitCell::ArrangeAtom(), CGeometricUnitCell::Deserialize(), CGeometricAtomFactory::SetAtomCoordination(), and IGeometricUnitCellInfo::SetAtomCoordination().

{
    m_coordination.SetCoordination(coordination.GetCoordinationAll()); 
}

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void CGeometricAtom::SetCoordination

(

double *

pfCoordination

)

Get atom coordination.

Parameters

pfCoordination

Coordination that want to set

Definition at line 55 of file GeometricAtom.cpp.

References m_coordination, and CGeometricCoordination::SetCoordination().

{
    m_coordination.SetCoordination(pfCoordination);
}

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void CGeometricAtom::SetCoordination	(	double	fXCoordination,
		double	fYCoordination,
		double	fZCoordination
	)

Get atom coordination.

Parameters

fXCoordination	Coordination that want to set, x axis
fYCoordination	Coordination that want to set, y axis
fZCoordination	Coordination that want to set, z axis

Definition at line 65 of file GeometricAtom.cpp.

References m_coordination, and CGeometricCoordination::SetCoordination().

{
    m_coordination.SetCoordination(fXCoordination, fYCoordination, fZCoordination);
}

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void CGeometricAtom::SetDomainMaterial ( MATERIAL_INDEX  number )

inline

Set atom material information.

Set Domain atom material information

Definition at line 31 of file GeometricAtom.h.

References m_DomainMaterialNumber.

Referenced by CGeometricUnitCell::ArrangeAtom().

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void CGeometricAtom::SetDomainNumber ( int  nDomainNumber )

inline

Definition at line 32 of file GeometricAtom.h.

References m_nDomainNumber.

Referenced by CGeometricUnitCell::ArrangeAtom().

{ m_nDomainNumber = nDomainNumber; };

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void CGeometricAtom::SetID

(

double

fID

)

Set atom ID.

Parameters

fID

ID

Definition at line 39 of file GeometricAtom.cpp.

References m_fAtomID.

Referenced by CGeometricUnitCell::Deserialize().

{ 
    m_fAtomID = fID; 
}

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void CGeometricAtom::SetMaterial ( MATERIAL_INDEX  number )

inline

Definition at line 30 of file GeometricAtom.h.

References m_MaterialNumber.

{ m_MaterialNumber = number; }; 

void CGeometricAtom::SetNeighbor	(	unsigned int	nIndex,
		CGeometricAtom *	pNeighbor
	)

Set neighbor information.

Parameters

nIndex	Neighbor index
pNeighbor	Neighbor instance address

Definition at line 94 of file GeometricAtom.cpp.

References GetCoordination(), GetID(), GetMaterialNumber(), GetPeriodicDirection(), IsPeriodicAtom(), m_vectCouplingType, m_vectNeighbor, m_vectNeighborCoordination, m_vectNeighborMaterial, m_vectNeighborPeriodicDirection, and PERIODIC_CP.

Referenced by CGeometricUnitCell::BuildNeighborInformation(), and CGeometricUnitCell::FindingNeighborInUnitcell().

{
    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();
}

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static void CGeometricAtom::SetNeighborNumber ( unsigned int  nNeighborNumber )

inlinestatic

Get periodic direction information.

Set Neighbor count

Definition at line 54 of file GeometricAtom.h.

References m_snNeighborNumber.

Referenced by CGeometricShape::SetAtomAndNeighborInformation().

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void CGeometricAtom::SetPeriodic ( bool  bPeriodic )

inline

Definition at line 46 of file GeometricAtom.h.

References m_bPeriodic.

Referenced by CGeometricUnitCell::Deserialize().

{ m_bPeriodic = bPeriodic; }; 

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void CGeometricAtom::SetPeriodicDirection ( int  periodicDirection )

inline

Definition at line 51 of file GeometricAtom.h.

References m_periodicDirection.

Referenced by CGeometricUnitCell::Deserialize().

{ m_periodicDirection = periodicDirection; }; 

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void CGeometricAtom::SetRatio

(

double

fRatio[3]

)

Set ratio.

Parameters

fRatio

Ratio value

Definition at line 73 of file GeometricAtom.cpp.

References m_coordination, and CGeometricCoordination::SetRatio().

{
    m_coordination.SetRatio(fRatio);
}

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void CGeometricAtom::SetType	(	ATOM_TYPE	type,
		MATERIAL_INDEX	number
	)

Set atom information.

Parameters

type	Atom type
number	Material number

Definition at line 170 of file GeometricAtom.cpp.

References m_AtomType, and m_MaterialNumber.

Referenced by CGeometricUnitCell::ArrangeAtom(), CGeometricUnitCell::Deserialize(), CGeometricAtomFactory::SetAtomCoordination(), and IGeometricUnitCellInfo::SetAtomCoordination().

{
    m_AtomType = type; 
    m_MaterialNumber = number;
}

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void CGeometricAtom::ShiftID

(

double

fShift

)

Get atom ID.

Shift ID for atom in n node

Parameters

fShift

Shift id

Definition at line 112 of file GeometricAtom.cpp.

References m_fAtomID.

{
    if( - 1 != m_fAtomID )
        m_fAtomID += fShift; 
}

Member Data Documentation

ATOM_TYPE CGeometricAtom::m_AtomType

private

Atom type.

Definition at line 57 of file GeometricAtom.h.

Referenced by GetType(), and SetType().

bool CGeometricAtom::m_bPeriodic

private

Periodic information of atom.

Definition at line 68 of file GeometricAtom.h.

Referenced by CGeometricAtom(), IsPeriodicAtom(), and SetPeriodic().

CGeometricCoordination CGeometricAtom::m_coordination

private

Atom coordination.

Definition at line 61 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetCoordination(), GetNeighborCoordination(), SetCoordination(), and SetRatio().

MATERIAL_INDEX CGeometricAtom::m_DomainMaterialNumber

private

Domain Atom material number.

Definition at line 59 of file GeometricAtom.h.

Referenced by GetDomainMaterialNumber(), and SetDomainMaterial().

double CGeometricAtom::m_fAtomID

private

Atom ID.

Definition at line 62 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetID(), SetID(), and ShiftID().

MATERIAL_INDEX CGeometricAtom::m_MaterialNumber

private

Atom material number.

Definition at line 58 of file GeometricAtom.h.

Referenced by GetMaterialNumber(), SetMaterial(), and SetType().

unsigned int CGeometricAtom::m_nDomainNumber

private

Definition at line 60 of file GeometricAtom.h.

Referenced by GetDomainNumber(), and SetDomainNumber().

int CGeometricAtom::m_periodicDirection

private

Periodic direction information.

Definition at line 69 of file GeometricAtom.h.

Referenced by AddPeridoicDirection(), CGeometricAtom(), GetPeriodicDirection(), and SetPeriodicDirection().

unsigned int CGeometricAtom::m_snNeighborNumber = 4

staticprivate

Neighbor count.

Definition at line 70 of file GeometricAtom.h.

Referenced by CGeometricAtom(), and SetNeighborNumber().

std::vector<COUPLING_TYPE> CGeometricAtom::m_vectCouplingType

private

Array of neighbor periodic direction.

Array of coupling type with neighbor atom

Definition at line 67 of file GeometricAtom.h.

Referenced by CGeometricAtom(), IsPeriodicCoupling(), and SetNeighbor().

std::vector<double> CGeometricAtom::m_vectNeighbor

private

Array of neighbor atom.

Definition at line 63 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetNeighborAtomID(), GetNeighborCount(), and SetNeighbor().

std::vector<CGeometricCoordination> CGeometricAtom::m_vectNeighborCoordination

private

Array of neighbor coordination.

Definition at line 65 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetNeighborCoordination(), and SetNeighbor().

std::vector<MATERIAL_INDEX> CGeometricAtom::m_vectNeighborMaterial

private

Array of neighbor material number.

Definition at line 64 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetMaterialMaterialNumber(), and SetNeighbor().

std::vector<int> CGeometricAtom::m_vectNeighborPeriodicDirection

private

Definition at line 66 of file GeometricAtom.h.

Referenced by CGeometricAtom(), GetMaterialMaterialNumber(), GetNeighborPeriodicDirection(), and SetNeighbor().

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

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