BALL::QuadraticAngleBend Class Reference
[Force Field Parameters]

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

Inheritance diagram for BALL::QuadraticAngleBend:


Classes
struct	Data
struct	Values
Public Types
enum	{ UNKNOWN }
Public Member Functions
	QuadraticAngleBend ()
virtual	~QuadraticAngleBend ()
virtual void	clear ()
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) const
QuadraticAngleBend::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K) const
bool	assignParameters (QuadraticAngleBend::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K) const
Protected Attributes
Size	number_of_atom_types_
vector< Values >	values_
vector< Index >	value_index_

Detailed Description

QuadraticAngleBend. Molecular Mechanics Parameter: class describing the parameters required to implement a harmonic potential describing angle bends.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Constructor & Destructor Documentation

BALL::QuadraticAngleBend::QuadraticAngleBend ( )

Default constructor.

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

Destructor.

Member Function Documentation

bool BALL::QuadraticAngleBend::assignParameters	(	QuadraticAngleBend::Values &	parameters,
		Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K
	)			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::QuadraticAngleBend::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::QuadraticAngleBend::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::QuadraticAngleBend::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.

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

Returns the parameters for a given atom type combination.

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

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

Member Data Documentation

Size BALL::QuadraticAngleBend::number_of_atom_types_ [protected]

vector<Index> BALL::QuadraticAngleBend::value_index_ [protected]

vector<Values> BALL::QuadraticAngleBend::values_ [protected]

BALL::QuadraticAngleBend Class Reference [Force Field Parameters]

Classes

Public Types