BALL::QuadraticImproperTorsion Class Reference
[Force Field Parameters]

QuadraticImproperTorsion. More...

#include <quadraticImproperTorsion.h>

Inheritance diagram for BALL::QuadraticImproperTorsion:
Inheritance graph
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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
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
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
Assign the parameters for a given atom type combination.
Constructors and destructor
QuadraticImproperTorsion ()
Default constructor.
QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion)
Copy constructor.
virtual ~QuadraticImproperTorsion ()
Destructor.
virtual void clear ()
Clear method.
Parameter extraction
virtual bool extractSection (ForceFieldParameters &parameters, const String &section_name)
Reads a parameter section from an INI file.
virtual bool extractSection (Parameters &parameters, const String &section_name)
Reads a parameter section from an INI file.
Assignment
const QuadraticImproperTorsion & operator= (const QuadraticImproperTorsion &torsion)
Assignment operator.
Predicates
bool operator== (const QuadraticImproperTorsion &torsion) const
Equality operator.

Protected Attributes

Size number_of_atom_types_
vector< Values > torsions_
HashMap< Size, Size > torsion_hash_map_

Detailed Description

QuadraticImproperTorsion.

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 bool BALL::QuadraticImproperTorsion::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::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 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.


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