BALL::CosineTorsion Class Reference

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

Inheritance diagram for BALL::CosineTorsion:

Classes
struct	Data
struct	SingleData
struct	SingleValues
struct	Values

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

Public Member Functions
Constructors and Destructors
	CosineTorsion ()
	CosineTorsion (const CosineTorsion &cosine_torsion)
virtual	~CosineTorsion ()
virtual void	clear ()
Accessors
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, Atom::Type K, Atom::Type L) const
CosineTorsion::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
bool	assignParameters (CosineTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
Assignment
CosineTorsion &	operator= (const CosineTorsion &cosine_torsion)
Predicates
bool	operator== (const CosineTorsion &cosine_torsion) const
Public Member Functions inherited from BALL::ParameterSection
	ParameterSection ()
	ParameterSection (const ParameterSection &parameter_section)
virtual	~ParameterSection ()
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_
vector< Values >	torsions_
HashMap< Size, Size >	torsion_hash_map_
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

Cosine Torsion.

Molecular Mechanics Parameter: class describing the parameter section required for torsions using a cosine type potential function.

Definition at line 25 of file cosineTorsion.h.

Member Enumeration Documentation

anonymous enum

Enumerator:

UNKNOWN

Definition at line 30 of file cosineTorsion.h.

Constructor & Destructor Documentation

BALL::CosineTorsion::CosineTorsion

(

)

Default constructor.

BALL::CosineTorsion::CosineTorsion

(

const CosineTorsion &

cosine_torsion

)

Copy constructor

virtual BALL::CosineTorsion::~CosineTorsion ( )

virtual

Destructor.

Member Function Documentation

bool BALL::CosineTorsion::assignParameters	(	CosineTorsion::Values &	parameters,
		Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)		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::CosineTorsion::clear ( )

virtual

Clear method.

Reimplemented from BALL::ParameterSection.

virtual bool BALL::CosineTorsion::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.

virtual bool BALL::CosineTorsion::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.

CosineTorsion::Values BALL::CosineTorsion::getParameters	(	Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)		const

Returns the parameters for a given atom type combination.

bool BALL::CosineTorsion::hasParameters	(	Atom::Type	I,
		Atom::Type	J,
		Atom::Type	K,
		Atom::Type	L
	)		const

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

CosineTorsion& BALL::CosineTorsion::operator=

(

const CosineTorsion &

cosine_torsion

)

Assignment operator

bool BALL::CosineTorsion::operator==

(

const CosineTorsion &

cosine_torsion

)

const

Equality operator

Member Data Documentation

Size BALL::CosineTorsion::number_of_atom_types_

protected

Definition at line 231 of file cosineTorsion.h.

HashMap<Size, Size> BALL::CosineTorsion::torsion_hash_map_

protected

Definition at line 235 of file cosineTorsion.h.

vector<Values> BALL::CosineTorsion::torsions_

protected

Definition at line 233 of file cosineTorsion.h.