OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::Lattice Class Referenceabstract

#include <Lattice.hpp>

Inheritance diagram for OpenMD::Lattice:
OpenMD::CubicLattice OpenMD::FCCLattice

Public Member Functions

virtual ~Lattice ()
 
int getNumSitesPerCell ()
 
void getLatticePointsPos (std::vector< Vector3d > &latticePos, int nx, int ny, int nz)
 
std::vector< Vector3dgetLatticePointsOrt ()
 
virtual std::vector< RealType > getLatticeConstant ()=0
 
virtual void setLatticeConstant (const std::vector< RealType > &lc)=0
 
Vector3d getOrigin ()
 
void setOrigin (const Vector3d &newOrigin)
 

Protected Member Functions

 Lattice ()
 
virtual void update ()=0
 

Protected Attributes

int nCellSites
 
Vector3d origin
 
std::vector< Vector3dcellSitesPos
 
std::vector< Vector3dcellSitesOrt
 
Vector3d cellLen
 

Detailed Description

Todo:
document

Definition at line 51 of file Lattice.hpp.

Constructor & Destructor Documentation

◆ Lattice()

OpenMD::Lattice::Lattice ( )
inlineprotected

Definition at line 53 of file Lattice.hpp.

References setOrigin(), and OpenMD::V3Zero.

◆ ~Lattice()

virtual OpenMD::Lattice::~Lattice ( )
inlinevirtual

Definition at line 61 of file Lattice.hpp.

Member Function Documentation

◆ getLatticeConstant()

virtual std::vector<RealType> OpenMD::Lattice::getLatticeConstant ( )
pure virtual

Implemented in OpenMD::CubicLattice.

Referenced by getLatticePointsOrt().

◆ getLatticePointsOrt()

std::vector<Vector3d> OpenMD::Lattice::getLatticePointsOrt ( )
inline

Definition at line 67 of file Lattice.hpp.

References cellSitesOrt, getLatticeConstant(), and setLatticeConstant().

Referenced by OpenMD::shapedLattice::findSites(), and main().

◆ getLatticePointsPos()

void OpenMD::Lattice::getLatticePointsPos ( std::vector< Vector3d > &  latticePos,
int  nx,
int  ny,
int  nz 
)

Definition at line 46 of file Lattice.cpp.

References cellLen, cellSitesPos, nCellSites, and origin.

Referenced by OpenMD::shapedLattice::findSites(), getNumSitesPerCell(), and main().

◆ getNumSitesPerCell()

int OpenMD::Lattice::getNumSitesPerCell ( )
inline

Definition at line 63 of file Lattice.hpp.

References getLatticePointsPos(), and nCellSites.

Referenced by OpenMD::shapedLattice::findSites(), and main().

◆ getOrigin()

Vector3d OpenMD::Lattice::getOrigin ( )
inline

Definition at line 76 of file Lattice.hpp.

References origin.

◆ setLatticeConstant()

virtual void OpenMD::Lattice::setLatticeConstant ( const std::vector< RealType > &  lc)
pure virtual

◆ setOrigin()

void OpenMD::Lattice::setOrigin ( const Vector3d newOrigin)
inline

Definition at line 79 of file Lattice.hpp.

References origin, and update().

Referenced by Lattice(), and OpenMD::shapedLattice::setOrigin().

◆ update()

virtual void OpenMD::Lattice::update ( )
protectedpure virtual

Member Data Documentation

◆ cellLen

◆ cellSitesOrt

std::vector<Vector3d> OpenMD::Lattice::cellSitesOrt
protected

◆ cellSitesPos

std::vector<Vector3d> OpenMD::Lattice::cellSitesPos
protected

◆ nCellSites

int OpenMD::Lattice::nCellSites
protected

◆ origin

Vector3d OpenMD::Lattice::origin
protected

Definition at line 87 of file Lattice.hpp.

Referenced by getLatticePointsPos(), getOrigin(), and setOrigin().


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