CKNGeometricAtom Class Reference

Class for Atom. More...

#include "KNGeometricAtom.h"

Collaboration diagram for CKNGeometricAtom:

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
	CKNGeometricAtom ()
	~CKNGeometricAtom ()
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...
ATOM_TYPE	GetType ()
MATERIAL_INDEX	GetMaterialNumber ()
	Get atom typpe. More...
MATERIAL_INDEX	GetDomainMaterialNumber ()
	Get atom material type. More...
CKNGeometricCoordination	GetCoordination ()
	Get Domain atom material type. More...
void	SetCoordination (CKNGeometricCoordination 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, CKNGeometricAtom *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...
CKNGeometricCoordination	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...
CKNGeometricCoordination	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 < CKNGeometricCoordination >	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

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 17 of file KNGeometricAtom.h.

Member Enumeration Documentation

enum CKNGeometricAtom::ATOM_TYPE

Enumerator
A
C

Definition at line 23 of file KNGeometricAtom.h.

{ A = 0, C }; 

enum CKNGeometricAtom::COUPLING_TYPE

Enumerator
NORMAL_CP
PERIODIC_CP

Definition at line 25 of file KNGeometricAtom.h.

{ NORMAL_CP, PERIODIC_CP }; 

enum CKNGeometricAtom::NEIGHOR_RELATION

Enumerator
A2C
C2A

Definition at line 24 of file KNGeometricAtom.h.

{ A2C, C2A }; 

enum CKNGeometricAtom::PERIODIC_DIRECTION

Enumerator
NONE
X_DIRECTION
Y_DIRECTION
Z_DIRECTION

Definition at line 26 of file KNGeometricAtom.h.

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

Constructor & Destructor Documentation

CKNGeometricAtom::CKNGeometricAtom

(

)

Definition at line 13 of file KNGeometricAtom.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 CKNGeometricCoordination::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(CKNGeometricAtom::NONE);
        m_vectNeighborMaterial.push_back(ATOM_NUM_BASE);
    }

}

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CKNGeometricAtom::~CKNGeometricAtom

(

)

Definition at line 33 of file KNGeometricAtom.cpp.

{
}

Member Function Documentation

void CKNGeometricAtom::AddPeridoicDirection ( PERIODIC_DIRECTION  periodicDirection )

inline

Set periodic direction.

Definition at line 52 of file KNGeometricAtom.h.

References m_periodicDirection.

{ m_periodicDirection |= periodicDirection; }; 

CKNGeometricCoordination CKNGeometricAtom::GetCoordination ( )

inline

Get Domain atom material type.

Definition at line 37 of file KNGeometricAtom.h.

References m_coordination.

Referenced by CKNGeometricShape::ConstructMapInfo(), CKNGeometricUnitCell::IsMachedNeighborRule(), CKNGeometricShape::RefillPeriodicBinding(), and SetNeighbor().

{ return m_coordination; }; 

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MATERIAL_INDEX CKNGeometricAtom::GetDomainMaterialNumber ( )

inline

Get atom material type.

Definition at line 36 of file KNGeometricAtom.h.

References m_DomainMaterialNumber.

Referenced by CKNGeometricShape::ConstructMapInfo().

{ return m_DomainMaterialNumber; }; 

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double CKNGeometricAtom::GetID ( )

inline

Definition at line 29 of file KNGeometricAtom.h.

References m_fAtomID.

Referenced by CKNGeometricShape::ConstructMapInfo(), CKNGeometricUnitCell::CopyInnerAtomIndex(), and SetNeighbor().

{ return m_fAtomID; }; 

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MATERIAL_INDEX CKNGeometricAtom::GetMaterialMaterialNumber

(

unsigned int

nIndex

)

Get Neighbor material type.

Parameters

nIndex

Neighbor index

Returns

Periodic information of Neighbor material

Definition at line 159 of file KNGeometricAtom.cpp.

References ATOM_NUM_BASE, m_vectNeighborMaterial, and m_vectNeighborPeriodicDirection.

Referenced by CKNGeometricShape::ConstructMapInfo().

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

    return m_vectNeighborMaterial[nIndex];
}

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MATERIAL_INDEX CKNGeometricAtom::GetMaterialNumber ( )

inline

Get atom typpe.

Definition at line 35 of file KNGeometricAtom.h.

References m_MaterialNumber.

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

{ return m_MaterialNumber; }; 

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double CKNGeometricAtom::GetNeighborAtomID

(

unsigned int

nIndex

)

Get neighbor atom count.

Get neibhbor atom index

Parameters

nIndex

Neighbor index

Returns

Neighbor atom index

Definition at line 83 of file KNGeometricAtom.cpp.

References m_vectNeighbor.

Referenced by CKNGeometricUnitCell::BuildNeighborInformation(), CKNGeometricShape::ConstructMapInfo(), and CKNGeometricUnitCell::IsMachedNeighborRule().

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

    return m_vectNeighbor[nIndex];
}

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CKNGeometricCoordination CKNGeometricAtom::GetNeighborCoordination

(

int

nIndex

)

Get neighbor coordination.

Parameters

nIndex

Neighbor index

Returns

Neighbor coordination

Definition at line 135 of file KNGeometricAtom.cpp.

References m_coordination, and m_vectNeighborCoordination.

Referenced by CKNGeometricShape::RefillPeriodicBinding().

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

    return m_vectNeighborCoordination[nIndex];
}

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unsigned int CKNGeometricAtom::GetNeighborCount ( )

inline

Definition at line 42 of file KNGeometricAtom.h.

References m_vectNeighbor.

Referenced by CKNGeometricUnitCell::BuildNeighborInformation(), and CKNGeometricShape::ConstructMapInfo().

{ return m_vectNeighbor.size(); }; 

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int CKNGeometricAtom::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 147 of file KNGeometricAtom.cpp.

References m_vectNeighborPeriodicDirection, and NONE.

Referenced by CKNGeometricShape::RefillPeriodicBinding().

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

    return m_vectNeighborPeriodicDirection[nIndex];
}

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int CKNGeometricAtom::GetPeriodicDirection ( )

inline

Adding periodic direction.

Definition at line 53 of file KNGeometricAtom.h.

References m_periodicDirection.

Referenced by SetNeighbor().

{ return m_periodicDirection; }; 

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ATOM_TYPE CKNGeometricAtom::GetType ( )

inline

Definition at line 34 of file KNGeometricAtom.h.

References m_AtomType.

Referenced by CKNGeometricUnitCell::BuildNeighborInformation(), CKNGeometricShape::ConstructMapInfo(), and CKNGeometricUnitCell::FindingNeighborInUnitcell().

{ return m_AtomType; }; 

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bool CKNGeometricAtom::IsPeriodicAtom ( )

inline

Set atom is periodic.

Definition at line 47 of file KNGeometricAtom.h.

References m_bPeriodic.

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

{ return m_bPeriodic; }; 

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bool CKNGeometricAtom::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 123 of file KNGeometricAtom.cpp.

References m_vectCouplingType, and PERIODIC_CP.

Referenced by CKNGeometricShape::ConstructMapInfo(), and CKNGeometricShape::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 CKNGeometricAtom::SetCoordination

(

CKNGeometricCoordination

coordination

)

Get atom coordination.

Get atom coordination

Parameters

coordination

Coordination that want to set

Definition at line 48 of file KNGeometricAtom.cpp.

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

Referenced by CKNGeometricUnitCell::ArrangeAtom(), CKNGeometricUnitCell::Deserialize(), CKNGeometricAtomFactory::SetAtomCoordination(), and IKNGeometricUnitCellInfo::SetAtomCoordination().

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

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void CKNGeometricAtom::SetCoordination

(

double *

pfCoordination

)

Get atom coordination.

Parameters

pfCoordination

Coordination that want to set

Definition at line 56 of file KNGeometricAtom.cpp.

References m_coordination, and CKNGeometricCoordination::SetCoordination().

{
    m_coordination.SetCoordination(pfCoordination);
}

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void CKNGeometricAtom::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 66 of file KNGeometricAtom.cpp.

References m_coordination, and CKNGeometricCoordination::SetCoordination().

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

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void CKNGeometricAtom::SetDomainMaterial ( MATERIAL_INDEX  number )

inline

Set atom material information.

Set Domain atom material information

Definition at line 33 of file KNGeometricAtom.h.

References m_DomainMaterialNumber.

Referenced by CKNGeometricUnitCell::ArrangeAtom().

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void CKNGeometricAtom::SetID

(

double

fID

)

Set atom ID.

Parameters

fID

ID

Definition at line 40 of file KNGeometricAtom.cpp.

References m_fAtomID.

Referenced by CKNGeometricUnitCell::Deserialize().

{ 
    m_fAtomID = fID; 
}

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void CKNGeometricAtom::SetMaterial ( MATERIAL_INDEX  number )

inline

Definition at line 32 of file KNGeometricAtom.h.

References m_MaterialNumber.

{ m_MaterialNumber = number; }; 

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

Set neighbor information.

Parameters

nIndex	Neighbor index
pNeighbor	Neighbor instance address

Definition at line 95 of file KNGeometricAtom.cpp.

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

Referenced by CKNGeometricUnitCell::BuildNeighborInformation(), and CKNGeometricUnitCell::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 CKNGeometricAtom::SetNeighborNumber ( unsigned int  nNeighborNumber )

inlinestatic

Get periodic direction information.

Set Neighbor count

Definition at line 54 of file KNGeometricAtom.h.

References m_snNeighborNumber.

Referenced by CKNGeometricShape::SetAtomAndNeighborInformation().

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void CKNGeometricAtom::SetPeriodic ( bool  bPeriodic )

inline

Definition at line 46 of file KNGeometricAtom.h.

References m_bPeriodic.

Referenced by CKNGeometricUnitCell::Deserialize().

{ m_bPeriodic = bPeriodic; }; 

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void CKNGeometricAtom::SetPeriodicDirection ( int  periodicDirection )

inline

Definition at line 51 of file KNGeometricAtom.h.

References m_periodicDirection.

Referenced by CKNGeometricUnitCell::Deserialize().

{ m_periodicDirection = periodicDirection; }; 

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void CKNGeometricAtom::SetRatio

(

double

fRatio[3]

)

Set ratio.

Parameters

fRatio

Ratio value

Definition at line 74 of file KNGeometricAtom.cpp.

References m_coordination, and CKNGeometricCoordination::SetRatio().

{
    m_coordination.SetRatio(fRatio);
}

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

Set atom information.

Parameters

type	Atom type
number	Material number

Definition at line 171 of file KNGeometricAtom.cpp.

References m_AtomType, and m_MaterialNumber.

Referenced by CKNGeometricUnitCell::ArrangeAtom(), CKNGeometricUnitCell::Deserialize(), CKNGeometricAtomFactory::SetAtomCoordination(), and IKNGeometricUnitCellInfo::SetAtomCoordination().

{
    m_AtomType = type; 
    m_MaterialNumber = number;
}

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void CKNGeometricAtom::ShiftID

(

double

fShift

)

Get atom ID.

Shift ID for atom in n node

Parameters

fShift

Shift id

Definition at line 113 of file KNGeometricAtom.cpp.

References m_fAtomID.

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

Member Data Documentation

ATOM_TYPE CKNGeometricAtom::m_AtomType

private

Atom type.

Definition at line 57 of file KNGeometricAtom.h.

Referenced by GetType(), and SetType().

bool CKNGeometricAtom::m_bPeriodic

private

Periodic information of atom.

Definition at line 67 of file KNGeometricAtom.h.

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

CKNGeometricCoordination CKNGeometricAtom::m_coordination

private

Atom coordination.

Definition at line 60 of file KNGeometricAtom.h.

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

MATERIAL_INDEX CKNGeometricAtom::m_DomainMaterialNumber

private

Domain Atom material number.

Definition at line 59 of file KNGeometricAtom.h.

Referenced by GetDomainMaterialNumber(), and SetDomainMaterial().

double CKNGeometricAtom::m_fAtomID

private

Atom ID.

Definition at line 61 of file KNGeometricAtom.h.

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

MATERIAL_INDEX CKNGeometricAtom::m_MaterialNumber

private

Atom material number.

Definition at line 58 of file KNGeometricAtom.h.

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

int CKNGeometricAtom::m_periodicDirection

private

Periodic direction information.

Definition at line 68 of file KNGeometricAtom.h.

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

unsigned int CKNGeometricAtom::m_snNeighborNumber = 4

staticprivate

Neighbor count.

Definition at line 69 of file KNGeometricAtom.h.

Referenced by CKNGeometricAtom(), and SetNeighborNumber().

std::vector<COUPLING_TYPE> CKNGeometricAtom::m_vectCouplingType

private

Array of neighbor periodic direction.

Array of coupling type with neighbor atom

Definition at line 66 of file KNGeometricAtom.h.

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

std::vector<double> CKNGeometricAtom::m_vectNeighbor

private

Array of neighbor atom.

Definition at line 62 of file KNGeometricAtom.h.

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

std::vector<CKNGeometricCoordination> CKNGeometricAtom::m_vectNeighborCoordination

private

Array of neighbor coordination.

Definition at line 64 of file KNGeometricAtom.h.

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

std::vector<MATERIAL_INDEX> CKNGeometricAtom::m_vectNeighborMaterial

private

Array of neighbor material number.

Definition at line 63 of file KNGeometricAtom.h.

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

std::vector<int> CKNGeometricAtom::m_vectNeighborPeriodicDirection

private

Definition at line 65 of file KNGeometricAtom.h.

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

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

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