ClaverieParameter Class Reference
[Solvation methods]

ClaverieParameter class. More...

#include <claverieParameter.h>

Inheritance diagram for ClaverieParameter:

List of all members.

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

Extract the parameter file section (. See also: ParameterSection).

const ::std::vector< ::std::pair<float, float> >& ClaverieParameter::getParameters (   )  const throw ()

Return the whole parameter set.

std::pair<float, float> ClaverieParameter::getParameters (  Atom::Type  solvent_type, Atom::Type  solute_type )  const throw ()

Get the parameters for the specified atom types.

bool ClaverieParameter::hasParameters (  Atom::Type  solvent_type, Atom::Type  solute_type )  const throw ()

Indicate, whether this parameter set has parameters for the specified atom types.

bool ClaverieParameter::operator== (  const ClaverieParameter &  param  )  const throw ()

Equality operator.