BALL::QuadraticImproperTorsion Class Reference
[Force Field Parameters]

QuadraticImproperTorsion. More...

#include <quadraticImproperTorsion.h>

Inheritance diagram for BALL::QuadraticImproperTorsion:

[legend]

List of all members.

Public Types
enum	{ UNKNOWN }
Public Member Functions
bool	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.
QuadraticImproperTorsion::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
	Returns the parameters for a given atom type combination.
bool	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.
Constructors and destructor
	QuadraticImproperTorsion ()
	Default constructor.
	QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion)
	Copy constructor.
virtual	~QuadraticImproperTorsion ()
	Destructor.
virtual void	clear ()
	Clear method.
Parameter extraction
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
	Reads a parameter section from an INI file.
virtual bool	extractSection (Parameters &parameters, const String &section_name)
	Reads a parameter section from an INI file.
Assignment
const QuadraticImproperTorsion &	operator= (const QuadraticImproperTorsion &torsion)
	Assignment operator.
Predicates
bool	operator== (const QuadraticImproperTorsion &torsion) const
	Equality operator.
Protected Attributes
Size	number_of_atom_types_
vector< Values >	torsions_
HashMap< Size, Size >	torsion_hash_map_

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Detailed Description

QuadraticImproperTorsion.

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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 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.