BALL::SolventParameter Class Reference

#include <BALL/SOLVATION/solventParameter.h>

Inheritance diagram for BALL::SolventParameter:

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

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.

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

const float& BALL::SolventParameter::getSolventDensity

(

)

const

Return the solvents density

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

(

)

const

Return the SolventDescription

const SolventDescriptor& BALL::SolventParameter::getSolventDescriptor

(

)

const

Return a SolventDescriptor with the values from the parameter file

SolventDescriptor& BALL::SolventParameter::getSolventDescriptor

(

)

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

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

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.