RDFParameter Class Reference
[Radial Distribution Functions]

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

#include <RDFParameter.h>

Inheritance diagram for RDFParameter:

List of all members.

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name) throw ()
	Extract the information from the parameter file.
Constructors and destructors.
	RDFParameter () throw ()
	Default constructor.
	RDFParameter (const RDFParameter &rdf_parameter) throw ()
	Copy constructor.
virtual	~RDFParameter () throw ()
	Destructor.
Assignment
const RDFParameter &	operator= (const RDFParameter &rdf_parameter) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Accessors
Position	getIndex (Atom::Type type_i, Atom::Type type_j) const throw ()
	Get the index in dependance of atom types of solute and solvent.
const RadialDistributionFunction &	getRDF (Atom::Type type_i, Atom::Type type_j) const throw ()
	Return a radial distribution function determined by type.
const RadialDistributionFunction &	getRDF (Position index) const throw ()
	Return a radial distribution function determined by index.
Predicates
bool	hasRDF (Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const throw ()
	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 throw ()
	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

RDFParameter::RDFParameter (  const RDFParameter &  rdf_parameter  )  throw ()

Copy constructor. Parameters: rdf_parameter  the RDFParameter instance to copy from

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Member Function Documentation

virtual bool RDFParameter::extractSection (  ForceFieldParameters &  parameters, const String &  section_name )  throw () [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 RDFParameter::getIndex (  Atom::Type  type_i, Atom::Type  type_j )  const throw ()

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& RDFParameter::getRDF (  Position  index  )  const throw ()

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

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 RDFParameter::hasParameters (  Atom::Type  solvent_atom_type, Atom::Type  solute_atom_type )  const throw ()

hasParameters See also: hasRDF

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

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& RDFParameter::operator= (  const RDFParameter &  rdf_parameter  )  throw ()

Assignment operator. Parameters: rdf_parameter  the parameter to assign from Returns: a const reference to this