BALL  1.4.1
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Public Member Functions | Protected Attributes
BALL::RDFParameter Class Reference

#include <BALL/STRUCTURE/RDFParameter.h>

Inheritance diagram for BALL::RDFParameter:
BALL::ParameterSection

List of all members.

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 RDFParameteroperator= (const RDFParameter &rdf_parameter)
virtual void clear ()
Accessors
Position getIndex (Atom::Type type_i, Atom::Type type_j) const
const RadialDistributionFunctiongetRDF (Atom::Type type_i, Atom::Type type_j) const
const RadialDistributionFunctiongetRDF (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

Protected Attributes

std::vector
< RadialDistributionFunction
rdf_list_
HashMap< Atom::Type, HashMap
< Atom::Type, Position > > 
rdf_indices_

Detailed Description

Parametersection for radial distribution function ?????

Definition at line 31 of file RDFParameter.h.


Constructor & Destructor Documentation

Default constructor

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

Copy constructor

Parameters:
rdf_parameterthe 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:
parametersa ForceFieldParameters instance
section_namethe name of the section to be parsed
Returns:
true if the section could be read, false otherwise

Get the index in dependance of atom types of solute and solvent

Parameters:
type_ithe type of the solvent atom
type_jthe type of the solute atom
Returns:
the index of the respective RDF in the list built from the RDFSections.

Return a radial distribution function determined by type

Parameters:
type_ithe type of the solvent atom
type_jthe type of the solute atom
Returns:
the RDF

Return a radial distribution function determined by index

Parameters:
indexthe 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_typethe type of the solvent atom
solute_atom_typethe 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_parameterthe parameter to assign from
Returns:
a const reference to this

Member Data Documentation

Definition at line 146 of file RDFParameter.h.

Definition at line 143 of file RDFParameter.h.

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