BALL::CosineTorsion Class Reference
[Force Field Parameters]

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

Inheritance diagram for BALL::CosineTorsion:


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

Detailed Description

Cosine Torsion.

Molecular Mechanics Parameter: class describing the parameter section required for torsions using a cosine type potential function.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Constructor & Destructor Documentation

BALL::CosineTorsion::CosineTorsion ( )

Default constructor.

BALL::CosineTorsion::CosineTorsion ( const CosineTorsion & cosine_torsion )

Copy constructor

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

Destructor.

Member Function Documentation

bool BALL::CosineTorsion::assignParameters	(	CosineTorsion::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::CosineTorsion::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::CosineTorsion::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::CosineTorsion::extractSection	(	ForceFieldParameters &	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 this data.

CosineTorsion::Values BALL::CosineTorsion::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::CosineTorsion::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.

CosineTorsion& BALL::CosineTorsion::operator= ( const CosineTorsion & cosine_torsion )

Assignment operator

bool BALL::CosineTorsion::operator== ( const CosineTorsion & cosine_torsion ) const

Equality operator

Member Data Documentation

Size BALL::CosineTorsion::number_of_atom_types_ [protected]

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

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

BALL::CosineTorsion Class Reference [Force Field Parameters]

Classes

Public Types