SolventParameter Class Reference
[Solvation methods]

Parameter section for the solvent description. More...

#include <solventParameter.h>

Inheritance diagram for SolventParameter:

List of all members.

Public Member Functions
virtual bool	extractSection (Parameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
Constructors and destructors.
	SolventParameter () throw ()
	Default constructor.
	SolventParameter (const SolventParameter &param) throw ()
	Copy constructor.
	SolventParameter (const AtomTypes &atom_types) throw ()
virtual	~SolventParameter () throw ()
	Destructor.
Assignment
const SolventParameter &	operator= (const SolventParameter &param) throw ()
	Assignment operator.
virtual void	clear () throw ()
	Clear method.
Accessors
const SolventDescriptor &	getSolventDescriptor () const throw ()
	Return a SolventDescriptor with the values from the parameter file.
SolventDescriptor &	getSolventDescriptor () throw ()
	Return a SolventDescriptor with the values from the parameter file.
const String &	getSolventName () const throw ()
	Return the name of the SolventDescriptor.
const float &	getSolventDensity () const throw ()
	Return the solvents density.
const std::vector< SolventAtomDescriptor > &	getSolventDescription () const throw ()
	Return the SolventDescription.
Predicates
bool	operator== (const SolventParameter &param) const throw ()
	Equality operator.
Protected Attributes
String	name_
float	number_density_
std::vector< SolventAtomDescriptor >	solvent_atoms_
SolventDescriptor	solvent_descriptor_
AtomTypes	atom_types_

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Detailed Description

Parameter section for the solvent description.

This class provides parameter file interface for the SolventDescriptor class ( SolventDescriptor ).

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Member Function Documentation

virtual bool SolventParameter::extractSection (  Parameters &  parameters, const String &  section_name )  throw () [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: parameters  the parameters defining the inifile to be read from section_name  the name of the section to be read (without the squared brackets) Returns: bool - true if the section could be read, false otherwise Reimplemented from ParameterSection.

SolventDescriptor& SolventParameter::getSolventDescriptor (   )  throw ()

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