BALL::Potential1210 Class Reference
[Force Field Parameters]

#include <BALL/MOLMEC/PARAMETER/potential1210.h>

Inheritance diagram for BALL::Potential1210:


Classes
struct	Data
struct	Values
Public Types
enum	{ UNKNOWN }
Public Member Functions
Constructors and Destructor.
	Potential1210 ()
	Potential1210 (const Potential1210 &pot1210)
virtual	~Potential1210 ()
virtual void	clear ()
Parameter extraction
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
Potential1210::Values	getParameters (Atom::Type I, Atom::Type J) const
bool	assignParameters (Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const
Assignment
const Potential1210 &	operator= (const Potential1210 &pot1210)
Predicates
bool	operator== (const Potential1210 &pot1210) const
Protected Attributes
Size	number_of_atom_types_
std::vector< float >	A_
std::vector< float >	B_
std::vector< bool >	is_defined_
std::vector< String >	names_

Detailed Description

Potential1210.

Molecular Mechanics Parameter: class describing the parameters required for a 12-10 (hydrogen bond) potential.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Constructor & Destructor Documentation

BALL::Potential1210::Potential1210 ( )

Default constructor.

BALL::Potential1210::Potential1210 ( const Potential1210 & pot1210 )

Copy constructor.

virtual BALL::Potential1210::~Potential1210 ( ) [virtual]

Destructor.

Member Function Documentation

bool BALL::Potential1210::assignParameters	(	Potential1210::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::Potential1210::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::Potential1210::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::Potential1210::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.