BALL::SolventParameter Class Reference
[Solvation methods]

#include <BALL/SOLVATION/solventParameter.h>

Inheritance diagram for BALL::SolventParameter:

[legend]

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 SolventParameter &	operator= (const SolventParameter &param)
virtual void	clear ()
Accessors
const SolventDescriptor &	getSolventDescriptor () const
SolventDescriptor &	getSolventDescriptor ()
const String &	getSolventName () const
const float &	getSolventDensity () 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 ).

Definition at line 33 of file solventParameter.h.

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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

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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:

	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 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

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Member Data Documentation

AtomTypes BALL::SolventParameter::atom_types_ [protected]

Definition at line 138 of file solventParameter.h.

String BALL::SolventParameter::name_ [protected]

Definition at line 122 of file solventParameter.h.

float BALL::SolventParameter::number_density_ [protected]

Definition at line 126 of file solventParameter.h.

std::vector<SolventAtomDescriptor> BALL::SolventParameter::solvent_atoms_ [protected]

Definition at line 130 of file solventParameter.h.

SolventDescriptor BALL::SolventParameter::solvent_descriptor_ [protected]

Definition at line 134 of file solventParameter.h.