BALL::ForceFieldParameters Class Reference

#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>

Inheritance diagram for BALL::ForceFieldParameters:

Public Member Functions
Constructors and destructor
	ForceFieldParameters ()
	ForceFieldParameters (const String &filename)
	ForceFieldParameters (const ForceFieldParameters &force_field_parameter)
virtual	~ForceFieldParameters ()
Assignment
virtual void	clear ()
const ForceFieldParameters &	operator= (const ForceFieldParameters &param)
Accessors
AtomTypes &	getAtomTypes ()
virtual bool	init ()
Predicates
virtual bool	isValid () const
bool	operator== (const ForceFieldParameters &param) const
Public Member Functions inherited from BALL::Parameters
	Parameters ()
	Parameters (const String &filename)
	Parameters (const Parameters &force_field_parameter)
virtual	~Parameters ()
const Parameters &	operator= (const Parameters &parameters)
void	setFilename (const String &filename)
const String &	getFilename () const
INIFile &	getParameterFile ()
bool	init ()
bool	operator== (const Parameters &parameters) const

Protected Attributes
AtomTypes	atom_types_
Protected Attributes inherited from BALL::Parameters
bool	valid_
INIFile	INI_file_

Friends
class	ForceField

Detailed Description

Force field parameter class.

Definition at line 29 of file forceFieldParameters.h.

Constructor & Destructor Documentation

BALL::ForceFieldParameters::ForceFieldParameters

(

)

Default constructor.

BALL::ForceFieldParameters::ForceFieldParameters

(

const String &

filename

)

Constructor.

BALL::ForceFieldParameters::ForceFieldParameters

(

const ForceFieldParameters &

force_field_parameter

)

Copy constructor

virtual BALL::ForceFieldParameters::~ForceFieldParameters ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::ForceFieldParameters::clear ( )

virtual

Clear method

Reimplemented from BALL::Parameters.

AtomTypes& BALL::ForceFieldParameters::getAtomTypes

(

)

Return a reference to the atom type parameter section

virtual bool BALL::ForceFieldParameters::init ( )

virtual

Read the contents of the INI file and interpret them.

virtual bool BALL::ForceFieldParameters::isValid ( ) const

virtual

Valididty predicate. Return true if the force field parameters were correctly initialized, the internal INI file is valid and the internal atom types object is valid.

Returns

bool - valid_ && parameter_file_.isValid() && atom_types_.isValid()

Reimplemented from BALL::Parameters.

const ForceFieldParameters& BALL::ForceFieldParameters::operator=

(

const ForceFieldParameters &

param

)

Assignment operator

bool BALL::ForceFieldParameters::operator==

(

const ForceFieldParameters &

param

)

const

Equality operator

Friends And Related Function Documentation

friend class ForceField

friend

Definition at line 36 of file forceFieldParameters.h.

Member Data Documentation

AtomTypes BALL::ForceFieldParameters::atom_types_

protected

Definition at line 113 of file forceFieldParameters.h.