BALL::LennardJones Class Reference
[Force Field Parameters]

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

Inheritance diagram for BALL::LennardJones:

Classes
struct	Data
struct	Values
Public Types
Enums

enum	FormatType { A_B_FORMAT, EPSILON_R_FORMAT, SLATER_KIRKWOOD_FORMAT }
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, Atom::Type J) const
Values	getParameters (Atom::Type I, Atom::Type J) const
bool	assignParameters (Values &parameters, Atom::Type I, Atom::Type J) const
Constructors and Destructors

	LennardJones ()
	LennardJones (const LennardJones &lj)
virtual	~LennardJones ()
virtual void	clear ()
Assignment

const LennardJones &	operator= (const LennardJones &lj)
Predicates

bool	operator== (const LennardJones &lj) const
Protected Attributes
Size	number_of_atom_types_
std::vector< float >	A_
std::vector< float >	B_
std::vector< float >	N_
std::vector< float >	Aij_
std::vector< float >	Bij_
std::vector< bool >	is_defined_
FormatType	format_
std::vector< String >	names_

Detailed Description

Lennard Jones parameter section. This section reads parameters for a Lennard Jones potental (usually a 6-12 Potential). Parameters may be given in three different formats (no mixing of formats is allowed).

A and B are given directly ( A_B_FORMAT )
well depth and minimum radii ( EPSILON_R_FORMAT )
Slater-Kirkwood parameters ( SLATER_KIRKWOOD_FORMAT )

If the Slater-Kirkwood format is used, the values for $A_{ij}$ and $B_{ij}$ are calculated as follows (see e.g. Brooks et al., J. Comput. Chem, 4(2):187-217 (1983))

$B_{ij} = \frac{3}{2} \left(\frac{1}{4 \pi \varepsilon_0}\right)^\frac{1}{2} \frac{e \hbar \sqrt{m_e} \alpha_i \alpha_j}{\sqrt{\frac{\alpha_i}{N_i} + \sqrt{\frac{\alpha_j}{N_j}}}}$

: $A_{ij} = \frac{1}2{} B_{ij} (R_i + R_j)^6$

Definition at line 42 of file lennardJones.h.

Member Enumeration Documentation

enum BALL::LennardJones::FormatType

Enumerator:

A_B_FORMAT
EPSILON_R_FORMAT
SLATER_KIRKWOOD_FORMAT

Definition at line 51 of file lennardJones.h.

Constructor & Destructor Documentation

BALL::LennardJones::LennardJones ( )

Default constructor.

BALL::LennardJones::LennardJones ( const LennardJones & lj )

Copy constructor.

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

Destructor.

Member Function Documentation

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

Clear method.

Reimplemented from BALL::ParameterSection.

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

Reads a parameter section from an INI file. This method reads the section given in section from ini, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy access to this data.