BALL::QuadraticImproperTorsion Class Reference

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

Inheritance diagram for BALL::QuadraticImproperTorsion:

Classes
struct	Data
struct	Values

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

Public Member Functions
bool	hasParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
QuadraticImproperTorsion::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
bool	assignParameters (QuadraticImproperTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
Constructors and destructor
	QuadraticImproperTorsion ()
	QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion)
virtual	~QuadraticImproperTorsion ()
virtual void	clear ()
Parameter extraction
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name)
virtual bool	extractSection (Parameters &parameters, const String &section_name)
Assignment
const QuadraticImproperTorsion &	operator= (const QuadraticImproperTorsion &torsion)
Predicates
bool	operator== (const QuadraticImproperTorsion &torsion) 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_
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

QuadraticImproperTorsion.

Definition at line 27 of file quadraticImproperTorsion.h.

Member Enumeration Documentation

anonymous enum

Enumerator
UNKNOWN

Definition at line 32 of file quadraticImproperTorsion.h.

Constructor & Destructor Documentation

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion

(

)

Default constructor.

BALL::QuadraticImproperTorsion::QuadraticImproperTorsion

(

const QuadraticImproperTorsion &

torsion

)

Copy constructor.

virtual BALL::QuadraticImproperTorsion::~QuadraticImproperTorsion ( )

virtual

Destructor.

Member Function Documentation

bool BALL::QuadraticImproperTorsion::assignParameters	(	QuadraticImproperTorsion::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::QuadraticImproperTorsion::clear ( )

virtual

Clear method.

Reimplemented from BALL::ParameterSection.

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

virtual

QuadraticImproperTorsion::Values BALL::QuadraticImproperTorsion::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::QuadraticImproperTorsion::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.

const QuadraticImproperTorsion& BALL::QuadraticImproperTorsion::operator=

(

const QuadraticImproperTorsion &

torsion

)

Assignment operator

bool BALL::QuadraticImproperTorsion::operator==

(

const QuadraticImproperTorsion &

torsion

)

const

Equality operator

Member Data Documentation

Size BALL::QuadraticImproperTorsion::number_of_atom_types_

protected

Definition at line 148 of file quadraticImproperTorsion.h.

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

protected

Definition at line 152 of file quadraticImproperTorsion.h.

vector<Values> BALL::QuadraticImproperTorsion::torsions_

protected

Definition at line 150 of file quadraticImproperTorsion.h.