BALL::SolventParameter Class Reference

#include <BALL/SOLVATION/solventParameter.h>

Inheritance diagram for BALL::SolventParameter:
BALL::ParameterSection

List of all members.

Public Member Functions

virtual bool extractSection (Parameters &parameters, const String &section_name)
Constructors and destructors.
 SolventParameter ()
 SolventParameter (const SolventParameter &param)
 SolventParameter (const AtomTypes &atom_types)
virtual ~SolventParameter ()
Assignment
const SolventParameteroperator= (const SolventParameter &param)
virtual void clear ()
Accessors
const SolventDescriptorgetSolventDescriptor () const
SolventDescriptorgetSolventDescriptor ()
const StringgetSolventName () const
const floatgetSolventDensity () const
const std::vector
< SolventAtomDescriptor > & 
getSolventDescription () const
Predicates
bool operator== (const SolventParameter &param) const

Protected Attributes

String name_
float number_density_
std::vector
< SolventAtomDescriptor
solvent_atoms_
SolventDescriptor solvent_descriptor_
AtomTypes atom_types_

Detailed Description

Parameter section for the solvent description. This class provides parameter file interface for the SolventDescriptor class ( SolventDescriptor ).


Constructor & Destructor Documentation

BALL::SolventParameter::SolventParameter ( )

Default constructor

BALL::SolventParameter::SolventParameter ( const SolventParameter param)

Copy constructor

BALL::SolventParameter::SolventParameter ( const AtomTypes atom_types)
virtual BALL::SolventParameter::~SolventParameter ( ) [virtual]

Destructor


Member Function Documentation

virtual void BALL::SolventParameter::clear ( ) [virtual]

Clear method

Reimplemented from BALL::ParameterSection.

virtual bool BALL::SolventParameter::extractSection ( Parameters parameters,
const String section_name 
) [virtual]

Reads a parameter section from an INI file. This method reads the section given in section_name from ini_file, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy acces to the data.

Parameters:
parametersthe parameters defining the inifile to be read from
section_namethe name of the section to be read (without the squared brackets)
Returns:
bool - true if the section could be read, false otherwise

Reimplemented from BALL::ParameterSection.

const float& BALL::SolventParameter::getSolventDensity ( ) const

Return the solvents density

const std::vector<SolventAtomDescriptor>& BALL::SolventParameter::getSolventDescription ( ) const

Return the SolventDescription

SolventDescriptor& BALL::SolventParameter::getSolventDescriptor ( )

Return a SolventDescriptor with the values from the parameter file. Muteable version.

const SolventDescriptor& BALL::SolventParameter::getSolventDescriptor ( ) const

Return a SolventDescriptor with the values from the parameter file

const String& BALL::SolventParameter::getSolventName ( ) const

Return the name of the SolventDescriptor

const SolventParameter& BALL::SolventParameter::operator= ( const SolventParameter param)

Assignment operator

bool BALL::SolventParameter::operator== ( const SolventParameter param) const

Equality operator


Member Data Documentation