QuadraticImproperTorsion Class Reference
[Force Field Parameters]

QuadraticImproperTorsion. More...

#include <quadraticImproperTorsion.h>

Inheritance diagram for QuadraticImproperTorsion:

List of all members.

Public Types
enum	{ UNKNOWN }
Public Member Functions
bool	hasParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const throw ()
	Queries whether a parameter set is defined for the given atom types.
QuadraticImproperTorsion::Values	getParameters (Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const throw ()
	Returns the parameters for a given atom type combination.
bool	assignParameters (QuadraticImproperTorsion::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const throw ()
	Assign the parameters for a given atom type combination.
Constructors and destructor
	QuadraticImproperTorsion () throw ()
	Default constructor.
	QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion) throw ()
	Copy constructor.
virtual	~QuadraticImproperTorsion () throw ()
	Destructor.
virtual void	clear () throw ()
	Clear method.
Parameter extraction
virtual bool	extractSection (ForceFieldParameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
virtual bool	extractSection (Parameters &parameters, const String &section_name) throw ()
	Reads a parameter section from an INI file.
Assignment
const QuadraticImproperTorsion &	operator= (const QuadraticImproperTorsion &torsion) throw ()
	Assignment operator.
Predicates
bool	operator== (const QuadraticImproperTorsion &torsion) const throw ()
	Equality operator.
Protected Attributes
Size	number_of_atom_types_
vector< Values >	torsions_
HashMap< Size, Size >	torsion_hash_map_

---

Detailed Description

QuadraticImproperTorsion.

---

Constructor & Destructor Documentation

QuadraticImproperTorsion::QuadraticImproperTorsion (   )  throw ()

Default constructor.

QuadraticImproperTorsion::QuadraticImproperTorsion (  const QuadraticImproperTorsion &  torsion  )  throw ()

Copy constructor.

virtual QuadraticImproperTorsion::~QuadraticImproperTorsion (   )  throw () [virtual]

Destructor.

---

Member Function Documentation

bool QuadraticImproperTorsion::assignParameters (  QuadraticImproperTorsion::Values &  parameters, Atom::Type  I, Atom::Type  J, Atom::Type  K, Atom::Type  L )  const throw ()

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 QuadraticImproperTorsion::clear (   )  throw () [virtual]

Clear method. Reimplemented from ParameterSection.

virtual bool QuadraticImproperTorsion::extractSection (  Parameters &  parameters, const String &  section_name )  throw () [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 ParameterSection.

virtual bool QuadraticImproperTorsion::extractSection (  ForceFieldParameters &  parameters, const String &  section_name )  throw () [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 acces this data.

QuadraticImproperTorsion::Values QuadraticImproperTorsion::getParameters (  Atom::Type  I, Atom::Type  J, Atom::Type  K, Atom::Type  L )  const throw ()

Returns the parameters for a given atom type combination.

bool QuadraticImproperTorsion::hasParameters (  Atom::Type  I, Atom::Type  J, Atom::Type  K, Atom::Type  L )  const throw ()

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