#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 Types inherited from BALL::ParameterSection
enum	{ MAX_FIELDS = 20 }

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

Public Member Functions inherited from BALL::ParameterSection
	ParameterSection ()

	ParameterSection (const ParameterSection &parameter_section)

virtual	~ParameterSection ()

bool	extractSection (Parameters &parameters, const String &section_name)

const String &	getSectionName () const

const String &	getValue (const String &key, const String &variable) const

bool	has (const String &key, const String &variable) const

bool	has (const String &key) const

bool	hasVariable (const String &variable) const

Position	getColumnIndex (const String &variable) const

Size	getNumberOfVariables () const

Size	getNumberOfKeys () const

const String &	getValue (Position key_index, Position variable_index) const

const String &	getKey (Position key_index) const

const ParameterSection &	operator= (const ParameterSection &section)

virtual bool	isValid () const

bool	operator== (const ParameterSection &parameter_section) 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_

Protected Attributes inherited from BALL::ParameterSection
String	section_name_

String	format_line_

StringHashMap< Index >	section_entries_

StringHashMap< Index >	variable_names_

std::vector< String >	entries_

std::vector< String >	keys_

Size	number_of_variables_

std::vector< float >	version_

bool	valid_

Additional Inherited Members
Public Attributes inherited from BALL::ParameterSection
Options	options

Static Public Attributes inherited from BALL::ParameterSection
static const String	UNDEFINED

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	(	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 access to this data.

virtual bool BALL::LennardJones::extractSection	(	Parameters &	parameters,
		const String &	section_name
	)

virtual

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

Returns the parameters for a given atom type combination.

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

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

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

Assignment operator

bool BALL::LennardJones::operator== ( const LennardJones & lj ) const

Equality operator

Member Data Documentation

std::vector<float> BALL::LennardJones::A_

protected

Definition at line 154 of file lennardJones.h.

std::vector<float> BALL::LennardJones::Aij_

protected

Definition at line 160 of file lennardJones.h.

std::vector<float> BALL::LennardJones::B_

protected

Definition at line 156 of file lennardJones.h.

std::vector<float> BALL::LennardJones::Bij_

protected

Definition at line 162 of file lennardJones.h.

FormatType BALL::LennardJones::format_

protected

Definition at line 166 of file lennardJones.h.

std::vector<bool> BALL::LennardJones::is_defined_

protected

Definition at line 164 of file lennardJones.h.

std::vector<float> BALL::LennardJones::N_

protected

Definition at line 158 of file lennardJones.h.

std::vector<String> BALL::LennardJones::names_

protected

Definition at line 168 of file lennardJones.h.

Size BALL::LennardJones::number_of_atom_types_

protected

Definition at line 152 of file lennardJones.h.

Classes

Public Types

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation