BALL::ClaverieParameter Class Reference

#include <BALL/SOLVATION/claverieParameter.h>

Inheritance diagram for BALL::ClaverieParameter:

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
Public Member Functions inherited from BALL::ParameterSection
	ParameterSection ()
	ParameterSection (const ParameterSection &parameter_section)
virtual	~ParameterSection ()
bool	extractSection (Parameters &parameters, const String &section_name)
const String &	getSectionName () const
const String &	getValue (const String &key, const String &variable) const
bool	has (const String &key, const String &variable) const
bool	has (const String &key) const
bool	hasVariable (const String &variable) const
Position	getColumnIndex (const String &variable) const
Size	getNumberOfVariables () const
Size	getNumberOfKeys () const
const String &	getValue (Position key_index, Position variable_index) const
const String &	getKey (Position key_index) const
const ParameterSection &	operator= (const ParameterSection &section)
virtual bool	isValid () const
bool	operator== (const ParameterSection &parameter_section) const

Protected Attributes
std::vector< std::pair< float, float > >	parameters_
HashMap< Atom::Type, Index >	indices_
Protected Attributes inherited from BALL::ParameterSection
String	section_name_
String	format_line_
StringHashMap< Index >	section_entries_
StringHashMap< Index >	variable_names_
std::vector< String >	entries_
std::vector< String >	keys_
Size	number_of_variables_
std::vector< float >	version_
bool	valid_

Additional Inherited Members
Public Types inherited from BALL::ParameterSection
enum	{ MAX_FIELDS = 20 }
Public Attributes inherited from BALL::ParameterSection
Options	options
Static Public Attributes inherited from BALL::ParameterSection
static const String	UNDEFINED

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.

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

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

Get the parameters for the specified atom types.

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

(

Atom::Type

type

)

const

?????

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

(

)

const

Return the whole parameter set.

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.