BALL::RDFParameter Class Reference
[Radial Distribution Functions]

Parametersection for radial distribution function ????? More...

#include <RDFParameter.h>

Inheritance diagram for BALL::RDFParameter:

[legend]

List of all members.

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
	Extract the information from the parameter file.
Constructors and destructors.
	RDFParameter ()
	Default constructor.
	RDFParameter (const RDFParameter &rdf_parameter)
	Copy constructor.
virtual	~RDFParameter ()
	Destructor.
Assignment
const RDFParameter &	operator= (const RDFParameter &rdf_parameter)
	Assignment operator.
virtual void	clear ()
	Clear method.
Accessors
Position	getIndex (Atom::Type type_i, Atom::Type type_j) const
	Get the index in dependance of atom types of solute and solvent.
const RadialDistributionFunction &	getRDF (Atom::Type type_i, Atom::Type type_j) const
	Return a radial distribution function determined by type.
const RadialDistributionFunction &	getRDF (Position index) const
	Return a radial distribution function determined by index.
Predicates
bool	hasRDF (Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const
	Find out, whether the parameter file contained a RDF for a special solute/solvent atom combination.
bool	hasParameters (Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const
	hasParameters
Protected Attributes
std::vector < RadialDistributionFunction >	rdf_list_
HashMap< Atom::Type, HashMap < Atom::Type, Position > >	rdf_indices_

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Detailed Description

Parametersection for radial distribution function ?????

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Constructor & Destructor Documentation

BALL::RDFParameter::RDFParameter

(

const RDFParameter &

rdf_parameter

)

Copy constructor.

Parameters:

rdf_parameter

the RDFParameter instance to copy from

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Member Function Documentation

virtual bool BALL::RDFParameter::extractSection	(	ForceFieldParameters &	parameters,
		const String &	section_name
	)			[virtual]

Extract the information from the parameter file.

Parameters:

	parameters	a ForceFieldParameters instance
	section_name	the name of the section to be parsed

Returns:

true if the section could be read, false otherwise

Position BALL::RDFParameter::getIndex	(	Atom::Type	type_i,
		Atom::Type	type_j
	)			const

Get the index in dependance of atom types of solute and solvent.

Parameters:

	type_i	the type of the solvent atom
	type_j	the type of the solute atom

Returns:

the index of the respective RDF in the list built from the RDFSections.

const RadialDistributionFunction& BALL::RDFParameter::getRDF

(

Position

index

)

const

Return a radial distribution function determined by index.

Parameters:

index

the index of the radial distribution function in the internal list

Returns:

the specified RDF

const RadialDistributionFunction& BALL::RDFParameter::getRDF	(	Atom::Type	type_i,
		Atom::Type	type_j
	)			const

Return a radial distribution function determined by type.

Parameters:

	type_i	the type of the solvent atom
	type_j	the type of the solute atom

Returns:

the RDF

bool BALL::RDFParameter::hasParameters	(	Atom::Type	solvent_atom_type,
		Atom::Type	solute_atom_type
	)			const

hasParameters

See also:

hasRDF

bool BALL::RDFParameter::hasRDF	(	Atom::Type	solvent_atom_type,
		Atom::Type	solute_atom_type
	)			const

Find out, whether the parameter file contained a RDF for a special solute/solvent atom combination.

Parameters:

	solvent_atom_type	the type of the solvent atom
	solute_atom_type	the type of the solute atom

Returns:

true, if there was a definition for this combination of atom types

const RDFParameter& BALL::RDFParameter::operator=

(

const RDFParameter &

rdf_parameter

)

Assignment operator.

Parameters:

rdf_parameter

the parameter to assign from

Returns:

a const reference to this