BALL  1.4.1
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Protected Attributes | Friends | List of all members
BALL::ForceFieldParameters Class Reference

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

Inheritance diagram for BALL::ForceFieldParameters:
BALL::Parameters

Public Member Functions

Constructors and destructor
 ForceFieldParameters ()
 ForceFieldParameters (const String &filename)
 ForceFieldParameters (const ForceFieldParameters &force_field_parameter)
virtual ~ForceFieldParameters ()
Assignment
virtual void clear ()
const ForceFieldParametersoperator= (const ForceFieldParameters &param)
Accessors
AtomTypesgetAtomTypes ()
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 Parametersoperator= (const Parameters &parameters)
void setFilename (const String &filename)
const StringgetFilename () const
INIFilegetParameterFile ()
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.

Reimplemented from BALL::Parameters.

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.