BALL::QuadraticImproperTorsion Class Reference
[Force Field Parameters]

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

Inheritance diagram for BALL::QuadraticImproperTorsion:


Classes
struct	Data
struct	Values
Public Types
enum	{ UNKNOWN }
Public Member Functions
bool	hasParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
QuadraticImproperTorsion::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
bool	assignParameters (QuadraticImproperTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
Constructors and destructor
	QuadraticImproperTorsion ()
	QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion)
virtual	~QuadraticImproperTorsion ()
virtual void	clear ()
Parameter extraction
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
virtual bool	extractSection (Parameters &parameters, const String &section_name)
Assignment
const QuadraticImproperTorsion &	operator= (const QuadraticImproperTorsion &torsion)
Predicates
bool	operator== (const QuadraticImproperTorsion &torsion) const
Protected Attributes
Size	number_of_atom_types_
vector< Values >	torsions_
HashMap< Size, Size >	torsion_hash_map_

Detailed Description

QuadraticImproperTorsion.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Constructor & Destructor Documentation

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion ( )

Default constructor.

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion ( const QuadraticImproperTorsion & torsion )

Copy constructor.

virtual BALL::QuadraticImproperTorsion::~QuadraticImproperTorsion ( ) [virtual]

Destructor.

Member Function Documentation

bool BALL::QuadraticImproperTorsion::assignParameters	(	QuadraticImproperTorsion::Values &	parameters,
		Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)			const

Assign the parameters for a given atom type combination. If no parameters are defined for this combination, false is returned and nothing is changed.

virtual void BALL::QuadraticImproperTorsion::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::QuadraticImproperTorsion::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.

virtual bool BALL::QuadraticImproperTorsion::extractSection	(	ForceFieldParameters &	parameters,
		const String &	section_name
	)			`[virtual]`

Reads a parameter section from an INI file. This method reads the section given in section from ini, 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 this data.

QuadraticImproperTorsion::Values BALL::QuadraticImproperTorsion::getParameters	(	Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)			const

Returns the parameters for a given atom type combination.

bool BALL::QuadraticImproperTorsion::hasParameters	(	Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)			const

Queries whether a parameter set is defined for the given atom types.

const QuadraticImproperTorsion& BALL::QuadraticImproperTorsion::operator= ( const QuadraticImproperTorsion & torsion )

Assignment operator

bool BALL::QuadraticImproperTorsion::operator== ( const QuadraticImproperTorsion & torsion ) const

Equality operator

Member Data Documentation

Size BALL::QuadraticImproperTorsion::number_of_atom_types_ [protected]

HashMap<Size, Size> BALL::QuadraticImproperTorsion::torsion_hash_map_ [protected]

vector<Values> BALL::QuadraticImproperTorsion::torsions_ [protected]

BALL::QuadraticImproperTorsion Class Reference [Force Field Parameters]

Classes

Public Types