LJcenter Class Reference

Lennard-Jones 12-6 center. More...

#include <Site.h>

Inheritance diagram for LJcenter:

Public Member Functions
	LJcenter ()
	Constructor.
	LJcenter (double x, double y, double z, double m, double epsilon, double sigma, double shift)
	Constructor. More...
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for a LJcenter and all its included objects. More...
void	write (std::ostream &ostrm) const
	write to stream More...
double	eps () const
double	sigma () const
double	shift6 () const
void	setEps (double epsilon)
void	setSigma (double sigma)
void	setULJShift6 (double uLJshift6)
Public Member Functions inherited from Site
double	rx () const
double	ry () const
double	rz () const
std::array< double, 3 >	r () const
double	m () const
void	setR (int d, double r)
void	setM (double m)

Additional Inherited Members
Protected Member Functions inherited from Site
	Site (double x=0., double y=0., double z=0., double m=0.)
	Constructor. More...
Protected Attributes inherited from Site
std::array< double, 3 >	_r
double	_m

Detailed Description

Lennard-Jones 12-6 center.

Lennard-Jones 12-6 interaction site. The potential between two LJ centers of the same type is given by

where is the distance between the two LJ centers. See potforce.h for the detailed implementation.

Constructor & Destructor Documentation

LJcenter()

LJcenter::LJcenter ( double  x, double  y, double  z, double  m, double  epsilon, double  sigma, double  shift  )

inline

Constructor.

Parameters

[in]	x	relative x coordinate
[in]	y	relative y coordinate
[in]	z	relative z coordinate
[in]	m	mass
[in]	epsilon	interaction strength
[in]	sigma	interaction diameter
[in]	shift	0. for full LJ potential

Member Function Documentation

eps()

double LJcenter::eps ( ) const

inline

get interaction strength

readXML()

void LJcenter::readXML ( XMLfileUnits &  xmlconfig )

inlinevirtual

Read in XML configuration for a LJcenter and all its included objects.

The following xml object structure is handled by this method:

<site>
  <!-- all Site class parameters -->
  <epsilon>DOUBLE</epsilon>
  <sigma>DOUBLE</sigma>
  <shifted>DOUBLE</shifted>
</site>

Reimplemented from Site.

setEps()

void LJcenter::setEps ( double  epsilon )

inline

set the interaction strength

setSigma()

void LJcenter::setSigma ( double  sigma )

inline

set the interaction diameter

setULJShift6()

void LJcenter::setULJShift6 ( double  uLJshift6 )

inline

set the energy shift of the interaction potential

shift6()

double LJcenter::shift6 ( ) const

inline

get energy shift of interaction potential

sigma()

double LJcenter::sigma ( ) const

inline

get interaction diameter

write()

void LJcenter::write ( std::ostream &  ostrm ) const

inlinevirtual

write to stream

Reimplemented from Site.

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

• src/molecules/Site.h