BALL::ClaverieParameter Class Reference
[Solvation methods]

#include <BALL/SOLVATION/claverieParameter.h>

Inheritance diagram for BALL::ClaverieParameter:

[legend]

List of all members.

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
Constructors and destructors.
	ClaverieParameter ()
	ClaverieParameter (const Parameters &parameters)
	ClaverieParameter (const ClaverieParameter &param)
virtual	~ClaverieParameter ()
Assignment
const ClaverieParameter &	operator= (const ClaverieParameter &param)
virtual void	clear ()
Accessors
bool	hasParameters (Atom::Type solvent_type, Atom::Type solute_type) const
std::pair< float, float >	getParameters (Atom::Type solvent_type, Atom::Type solute_type) const
std::pair< float, float >	getParameters (Atom::Type type) const
const ::std::vector < ::std::pair< float, float > > &	getParameters () const
const HashMap< Atom::Type, Index > &	getIndices () const
Predicates
bool	operator== (const ClaverieParameter &param) const
Protected Attributes
std::vector< std::pair< float, float > >	parameters_
HashMap< Atom::Type, Index >	indices_

---

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.

Definition at line 31 of file claverieParameter.h.

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Constructor & Destructor Documentation

BALL::ClaverieParameter::ClaverieParameter

(

)

Default constructor

BALL::ClaverieParameter::ClaverieParameter

(

const Parameters &

parameters

)

Detailed constructor

BALL::ClaverieParameter::ClaverieParameter

(

const ClaverieParameter &

param

)

Copy constructor

virtual BALL::ClaverieParameter::~ClaverieParameter

(

)

[virtual]

Destructor

---

Member Function Documentation

virtual void BALL::ClaverieParameter::clear

(

)

[virtual]

Clear method

Reimplemented from BALL::ParameterSection.

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

Extract the parameter file section (

See also:

ParameterSection).

const HashMap<Atom::Type, Index>& BALL::ClaverieParameter::getIndices

(

)

const

Return the indices used for mapping types to numbers

const ::std::vector< ::std::pair<float, float> >& BALL::ClaverieParameter::getParameters

(

)

const

Return the whole parameter set.

std::pair<float, float> BALL::ClaverieParameter::getParameters

(

Atom::Type

type

)

const

?????

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

Get the parameters for the specified atom types.

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

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

const ClaverieParameter& BALL::ClaverieParameter::operator=

(

const ClaverieParameter &

param

)

Assignment operator

bool BALL::ClaverieParameter::operator==

(

const ClaverieParameter &

param

)

const

Equality operator.

---

Member Data Documentation

HashMap<Atom::Type, Index> BALL::ClaverieParameter::indices_ [protected]

Definition at line 125 of file claverieParameter.h.

std::vector< std::pair<float, float> > BALL::ClaverieParameter::parameters_ [protected]

Definition at line 121 of file claverieParameter.h.