BALL::CharmmEEF1 Class Reference
[Force Field Parameters]

#include <BALL/MOLMEC/PARAMETER/charmmEEF1.h>

Inheritance diagram for BALL::CharmmEEF1:

Classes
struct	Data
struct	Values
Public Member Functions
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
virtual bool	extractSection (Parameters &parameters, const String &section_name)
bool	hasParameters (Atom::Type I) const
CharmmEEF1::Values	getParameters (Atom::Type I) const
bool	assignParameters (CharmmEEF1::Values &parameters, Atom::Type I) const
Constructors and Destructor

	CharmmEEF1 ()
	CharmmEEF1 (const CharmmEEF1 &charmm_EEF1)
virtual	~CharmmEEF1 ()
virtual void	clear ()
Assignment

const CharmmEEF1 &	operator= (const CharmmEEF1 &charmm_EEF1)
Predicates

bool	operator== (const CharmmEEF1 &charmm_EEF1) const
Protected Attributes
Size	number_of_atom_types_
float *	V_
float *	dG_ref_
float *	dG_free_
float *	dH_ref_
float *	Cp_ref_
float *	sig_w_
float *	R_min_
bool *	is_defined_

Detailed Description

Force Field Parameter Section for CHARMM EEF1. This class reads and administers a parameter set of solvation parameters for the CHARMM/EEF1 force field (Lazaridis, Karplus, ???).

: armmEEF1.h

Definition at line 28 of file charmmEEF1.h.

Constructor & Destructor Documentation

BALL::CharmmEEF1::CharmmEEF1 ( )

Default constructor.

BALL::CharmmEEF1::CharmmEEF1 ( const CharmmEEF1 & charmm_EEF1 )

Copy constructor

virtual BALL::CharmmEEF1::~CharmmEEF1 ( ) [virtual]

Destructor.

Member Function Documentation

bool BALL::CharmmEEF1::assignParameters	(	CharmmEEF1::Values &	parameters,
		Atom::Type	I
	)			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::CharmmEEF1::clear ( ) [virtual]

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::CharmmEEF1::extractSection	(	Parameters &	parameters,
		const String &	section_name
	)			`[virtual]`

?????

Reimplemented from BALL::ParameterSection.

virtual bool BALL::CharmmEEF1::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.

CharmmEEF1::Values BALL::CharmmEEF1::getParameters ( Atom::Type I ) const

Returns the parameters for a given atom type combination.

bool BALL::CharmmEEF1::hasParameters ( Atom::Type I ) const

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

const CharmmEEF1& BALL::CharmmEEF1::operator= ( const CharmmEEF1 & charmm_EEF1 )

Assignment operator

bool BALL::CharmmEEF1::operator== ( const CharmmEEF1 & charmm_EEF1 ) const

Equality operator