OrientedSite Class Reference

The OrientedSite class is the basis for the implementation of physical interactions based on directed quantities like the dipole moment, etc. More...

#include <Site.h>

Inheritance diagram for OrientedSite:

Public Member Functions
double	ex () const
double	ey () const
double	ez () const
std::array< double, 3 >	e () const
double	abs () const
void	write (std::ostream &ostrm) const
	write to stream More...
void	setOrientationVectorByPolarAngles (const double &theta_deg, const double &phi_deg)
	set orientation vector using polar angles More...
void	setAbs (double abs)
void	setE (int d, double e)
void	normalize_e ()
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)
virtual void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for a site and all its included objects. More...

Protected Member Functions
	OrientedSite (double x=0., double y=0., double z=0., double m=0., double ex=0., double ey=0., double ez=0., double abs=0.)
	Constructor. More...
Protected Member Functions inherited from Site
	Site (double x=0., double y=0., double z=0., double m=0.)
	Constructor. More...

Protected Attributes
std::array< double, 3 >	_e
double	_abs
Protected Attributes inherited from Site
std::array< double, 3 >	_r
double	_m

Detailed Description

The OrientedSite class is the basis for the implementation of physical interactions based on directed quantities like the dipole moment, etc.

Constructor & Destructor Documentation

OrientedSite()

OrientedSite::OrientedSite ( double  x = 0., double  y = 0., double  z = 0., double  m = 0., double  ex = 0., double  ey = 0., double  ez = 0., double  abs = 0.  )

inlineprotected

Constructor.

Parameters

[in]	x	relative x coordinate
[in]	y	relative y coordinate
[in]	z	relative z coordinate
[in]	ex	x coordinate of the orientation normal
[in]	ey	y coordinate of the orientation normal
[in]	ez	z coordinate of the orientation normal
[in]	abs	absolute value of the directed quantity

Member Function Documentation

abs()

double OrientedSite::abs ( ) const

inline

get the absolute value of the directed quantity

e()

std::array<double, 3> OrientedSite::e ( ) const

inline

get normalized orientation vector.

ex()

double OrientedSite::ex ( ) const

inline

get x-coordinate of the normalized orientation vector

ey()

double OrientedSite::ey ( ) const

inline

get y-coordinate of the normalized orientation vector

ez()

double OrientedSite::ez ( ) const

inline

get z-coordinate of the normalized orientation vector

normalize_e()

void OrientedSite::normalize_e ( )

inline

normalize the orientation vector

setAbs()

void OrientedSite::setAbs ( double  abs )

inline

set the absolute value of the directed quantity

setE()

void OrientedSite::setE ( int  d, double  e  )

inline

set the d-th component of the orientation vector

Note

after setting components of the orientation vector normalization has to be performed manually using the normalize_e() method.

setOrientationVectorByPolarAngles()

void OrientedSite::setOrientationVectorByPolarAngles ( const double &  theta_deg, const double &  phi_deg  )

inline

set orientation vector using polar angles

Parameters

theta_deg	theta in degrees
phi_deg	phi in degrees

write()

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

inlinevirtual

write to stream

Reimplemented from Site.

Member Data Documentation

_abs

double OrientedSite::_abs

protected

absolute value of the directed quantity

_e

std::array<double, 3> OrientedSite::_e

protected

orientation vector

Todo:

normalized!?

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

• src/molecules/Site.h