Quadrupole Class Reference

Quadrupole center. More...

#include <Site.h>

Inheritance diagram for Quadrupole:

Public Member Functions
	Quadrupole (double x, double y, double z, double eQx, double eQy, double eQz, double absQ)
	Constructor. More...
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for a Dipole and all its included objects. More...
double	absQ () const
void	setAbsQ (double q)
Public Member Functions inherited from OrientedSite
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)

Additional Inherited Members
Protected Member Functions inherited from 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.)
	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 inherited from OrientedSite
std::array< double, 3 >	_e
double	_abs
Protected Attributes inherited from Site
std::array< double, 3 >	_r
double	_m

Detailed Description

Quadrupole center.

Electrical quadrupole with quadrupole moment .

Constructor & Destructor Documentation

Quadrupole()

Quadrupole::Quadrupole ( double  x, double  y, double  z, double  eQx, double  eQy, double  eQz, double  absQ  )

inline

Constructor.

Parameters

[in]	x	relative x coordinate
[in]	y	relative y coordinate
[in]	z	relative z coordinate
[in]	eQx	x coordinate of the quadrupole moments normal
[in]	eQy	y coordinate of the quadrupole moments normal
[in]	eQz	z coordinate of the quadrupole moments normal
[in]	absQ	quadrupole moments absolute value

Member Function Documentation

absQ()

double Quadrupole::absQ ( ) const

inline

get the absolute value of the quadrupole moment.

readXML()

void Quadrupole::readXML ( XMLfileUnits &  xmlconfig )

inlinevirtual

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

The following xml object structure is handled by this method:

<site>
  <!-- all Site class parameters -->
  <quadrupolemoment>
    <!-- either direct vector -->
    <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z>
    <!-- or polar angle represenation (DEG) -->
    <theta>DOUBLE</theta> <phi>DOUBLE</phi>
    <!-- -->
    <abs>DOUBLE</abs> <!-- will overwrites abs obtained from an x y z specification -->
  </quadrupolemoment>
</site>

Reimplemented from Site.

setAbsQ()

void Quadrupole::setAbsQ ( double  q )

inline

set the absolute value of the quadrupole moment

Note

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

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

• src/molecules/Site.h