BALL::QuadraticBondStretch Class Reference
[Force Field Parameters]

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

Inheritance diagram for BALL::QuadraticBondStretch:


Classes
struct	Data
struct	Values
Public Types
enum	{ UNKNOWN }
Public Member Functions
	QuadraticBondStretch ()
virtual	~QuadraticBondStretch ()
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) const
QuadraticBondStretch::Values	getParameters (Atom::Type I, Atom::Type J) const
bool	assignParameters (QuadraticBondStretch::Values &parameters, Atom::Type I, Atom::Type J) const
Protected Attributes
Size	number_of_atom_types_
float *	k_
float *	r0_
bool *	is_defined_
String *	names_

Detailed Description

QuadraticBondStretch.

Molecular Mechanics Parameter: class describing the parameters required for a harmonic stretch potential.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Constructor & Destructor Documentation

BALL::QuadraticBondStretch::QuadraticBondStretch ( )

Default constructor.

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

Destructor.

Member Function Documentation

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

Clear method

Reimplemented from BALL::ParameterSection.

virtual bool BALL::QuadraticBondStretch::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::QuadraticBondStretch::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.