#include <BALL/STRUCTURE/RDFParameter.h>

Inheritance diagram for BALL::RDFParameter:

Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)

Constructors and destructors.
	RDFParameter ()

	RDFParameter (const RDFParameter &rdf_parameter)

virtual	~RDFParameter ()

Assignment
const RDFParameter &	operator= (const RDFParameter &rdf_parameter)

virtual void	clear ()

Accessors
Position	getIndex (Atom::Type type_i, Atom::Type type_j) const

const RadialDistributionFunction &	getRDF (Atom::Type type_i, Atom::Type type_j) const

const RadialDistributionFunction &	getRDF (Position index) const

Predicates
bool	hasRDF (Atom::Type solvent_atom_type, Atom::Type solute_atom_type) const

bool	hasParameters (Atom::Type solvent_atom_type, Atom::Type solute_atom_type) 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 < RadialDistributionFunction >	rdf_list_

HashMap< Atom::Type, HashMap < Atom::Type, Position > >	rdf_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

Parametersection for radial distribution function ?????

Definition at line 31 of file RDFParameter.h.

Constructor & Destructor Documentation

BALL::RDFParameter::RDFParameter ( )

Default constructor

BALL::RDFParameter::RDFParameter ( const RDFParameter & rdf_parameter )

Copy constructor

Parameters

rdf_parameter the RDFParameter instance to copy from

virtual BALL::RDFParameter::~RDFParameter ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::RDFParameter::clear ( )

virtual

Clear method

Reimplemented from BALL::ParameterSection.

virtual bool BALL::RDFParameter::extractSection	(	ForceFieldParameters &	parameters,
		const String &	section_name
	)

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 BALL::RDFParameter::getIndex	(	Atom::Type	type_i,
		Atom::Type	type_j
	)		const

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

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

const RadialDistributionFunction& BALL::RDFParameter::getRDF ( Position index ) const

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

bool BALL::RDFParameter::hasParameters	(	Atom::Type	solvent_atom_type,
		Atom::Type	solute_atom_type
	)		const

hasParameters

See also: hasRDF

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

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

Assignment operator

Parameters

rdf_parameter the parameter to assign from

Returns: a const reference to this

Member Data Documentation

HashMap< Atom::Type, HashMap<Atom::Type, Position> > BALL::RDFParameter::rdf_indices_

protected

Definition at line 146 of file RDFParameter.h.

std::vector<RadialDistributionFunction> BALL::RDFParameter::rdf_list_

protected

Definition at line 143 of file RDFParameter.h.

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation