Component Class Reference

Class implementing molecules as rigid rotators consisting out of different interaction sites (LJcenter, Charge, Dipole, Quadrupole). More...

#include <Component.h>

Public Member Functions
	Component (unsigned int id=0)
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for a component and all its included objects. More...
void	setID (unsigned int id)
unsigned int	ID () const
unsigned int	numSites () const
unsigned int	numOrientedSites () const
unsigned int	numLJcenters () const
unsigned int	numCharges () const
unsigned int	numDipoles () const
unsigned int	numQuadrupoles () const
double	m () const
double	I11 () const
double	I22 () const
double	I33 () const
void	setI11 (double I)
void	setI22 (double I)
void	setI33 (double I)
unsigned int	getRotationalDegreesOfFreedom () const
const std::vector< LJcenter > &	ljcenters () const
LJcenter &	ljcenter (unsigned int i)
const LJcenter &	ljcenter (unsigned int i) const
const std::vector< Charge > &	charges () const
Charge &	charge (unsigned i)
const Charge &	charge (unsigned i) const
const std::vector< Dipole > &	dipoles () const
Dipole &	dipole (unsigned int i)
const Dipole &	dipole (unsigned int i) const
const std::vector< Quadrupole > &	quadrupoles () const
Quadrupole &	quadrupole (unsigned int i)
const Quadrupole &	quadrupole (unsigned int i) const
void	setNumMolecules (unsigned long num)
void	incNumMolecules ()
void	incNumMolecules (int N)
unsigned long	getNumMolecules () const
void	addLJcenter (LJcenter &ljsite)
void	addLJcenter (double x, double y, double z, double m, double eps, double sigma, double rc=0, bool TRUNCATED_SHIFTED=0)
void	addCharge (Charge &chargesite)
void	addCharge (double x, double y, double z, double m, double q)
void	addDipole (Dipole &dipolesite)
void	addDipole (double x, double y, double z, double eMyx, double eMyy, double eMyz, double eMyabs)
void	addQuadrupole (Quadrupole &quadrupolesite)
void	addQuadrupole (double x, double y, double z, double eQx, double eQy, double eQz, double eQabs)
void	deleteLJCenter ()
void	deleteCharge ()
void	deleteDipole ()
void	deleteQuadrupole ()
void	updateMassInertia ()
void	write (std::ostream &ostrm) const
void	writeVIM (std::ostream &ostrm)
void	setE_trans (double E)
void	setE_rot (double E)
void	setT (double T)
double	E_trans () const
double	E_rot () const
double	E () const
double	T () const
void	setName (std::string name)
std::string	getName () const
double	getEps (unsigned int i) const
double	getSigma (unsigned int i) const
unsigned	getLookUpId () const
void	setLookUpId (unsigned lookUpId)

Detailed Description

Class implementing molecules as rigid rotators consisting out of different interaction sites (LJcenter, Charge, Dipole, Quadrupole).

Author

Martin Bernreuther

Member Function Documentation

deleteLJCenter()

void Component::deleteLJCenter ( )

inline

delete the last site stored in the vector – these are used by the external generators

getEps()

double Component::getEps ( unsigned int  i ) const

inline

by Stefan Becker stefa.nosp@m.n.be.nosp@m.cker@.nosp@m.mv.u.nosp@m.ni-kl.nosp@m..de needed by the MegaMol output format

getNumMolecules()

unsigned long Component::getNumMolecules ( ) const

inline

get the number of molecules (global) of the component

getRotationalDegreesOfFreedom()

unsigned int Component::getRotationalDegreesOfFreedom ( ) const

inline

get number of rotational degrees of freedom

ID()

unsigned int Component::ID ( ) const

inline

get component id

incNumMolecules() [1/2]

void Component::incNumMolecules ( )

inline

increase the number of molecules for this component by 1

incNumMolecules() [2/2]

void Component::incNumMolecules ( int  N )

inline

increase the number of molecules for this component by N

m()

double Component::m ( ) const

inline

get mass of the molecule

numCharges()

unsigned int Component::numCharges ( ) const

inline

get number of charge interaction sites

numDipoles()

unsigned int Component::numDipoles ( ) const

inline

get number of dipole interaction sites

numLJcenters()

unsigned int Component::numLJcenters ( ) const

inline

get number of Lennard Jones interaction sites

numOrientedSites()

unsigned int Component::numOrientedSites ( ) const

inline

get number of oriented interaction sites (dipoles and quadrupoles)

numQuadrupoles()

unsigned int Component::numQuadrupoles ( ) const

inline

get number of quadrupole interaction sites

numSites()

unsigned int Component::numSites ( ) const

inline

get number of interaction sites

readXML()

void Component::readXML

(

XMLfileUnits &

xmlconfig

)

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

The following xml object structure is handled by this method:

<component id=INT name="STRING">
  <site type="LJ126|Charge|Dipole|Quadrupole"> <!-- see Site class documentation --> </site>
  <momentsofinertia> <Ixx>DOUBLE</Ixx> <Iyy>DOUBLE</Iyy> <Izz>DOUBLE</Izz> </momentsofinertia>
</component>

setID()

void Component::setID ( unsigned int  id )

inline

set the component id

setNumMolecules()

void Component::setNumMolecules ( unsigned long  num )

inline

set the number of molecules for this component

updateMassInertia()

void Component::updateMassInertia

(

)

To be called after sites have been deleted or the properties of sites have been changed.

write()

void Component::write

(

std::ostream &

ostrm

)

const

write information to stream

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

• src/molecules/Component.h
• src/molecules/Component.cpp