BALL::ClaverieParameter Class Reference
[Solvation methods]

ClaverieParameter class. More...

#include <claverieParameter.h>

Inheritance diagram for BALL::ClaverieParameter:

[legend]

List of all members.

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
	Extract the parameter file section (.
Constructors and destructors.
	ClaverieParameter ()
	Default constructor.
	ClaverieParameter (const Parameters &parameters)
	Detailed constructor.
	ClaverieParameter (const ClaverieParameter &param)
	Copy constructor.
virtual	~ClaverieParameter ()
	Destructor.
Assignment
const ClaverieParameter &	operator= (const ClaverieParameter &param)
	Assignment operator.
virtual void	clear ()
	Clear method.
Accessors
bool	hasParameters (Atom::Type solvent_type, Atom::Type solute_type) const
	Indicate, whether this parameter set has parameters for the specified atom types.
std::pair< float, float >	getParameters (Atom::Type solvent_type, Atom::Type solute_type) const
	Get the parameters for the specified atom types.
std::pair< float, float >	getParameters (Atom::Type type) const
	?????
const ::std::vector < ::std::pair< float, float > > &	getParameters () const
	Return the whole parameter set.
const HashMap< Atom::Type, Index > &	getIndices () const
	Return the indices used for mapping types to numbers.
Predicates
bool	operator== (const ClaverieParameter &param) const
	Equality operator.
Protected Attributes
std::vector< std::pair< float, float > >	parameters_
HashMap< Atom::Type, Index >	indices_

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Detailed Description

ClaverieParameter class.

This class provides the parameters needed for the computation of van-der-Waals interaction energies according to the scheme by Huron and Claverie. [missing: units, reference]. Note: Dispersion and repulsion terms are not distinguished.

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Member Function Documentation

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

Extract the parameter file section (.

See also:

ParameterSection).