#include <quadraticImproperTorsion.h>
Public Types |
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enum | { UNKNOWN } |
Public Member Functions |
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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. |
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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. |
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bool | assignParameters (QuadraticImproperTorsion::Values ¶meters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const |
Assign the parameters for a given
atom type combination. |
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Constructors and destructor
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QuadraticImproperTorsion () | |
Default constructor. |
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QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion) | |
Copy constructor. |
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virtual | ~QuadraticImproperTorsion () |
Destructor. |
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virtual void | clear () |
Clear method. |
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Parameter extraction
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virtual bool | extractSection (ForceFieldParameters ¶meters, const String §ion_name) |
Reads a parameter section from an
INI file. |
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virtual bool | extractSection (Parameters ¶meters, const String §ion_name) |
Reads a parameter section from an
INI file. |
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Assignment
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const QuadraticImproperTorsion & | operator= (const QuadraticImproperTorsion &torsion) |
Assignment operator. |
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Predicates
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bool | operator== (const QuadraticImproperTorsion &torsion) const |
Equality operator. |
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Protected Attributes |
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Size | number_of_atom_types_ |
vector< Values > | torsions_ |
HashMap< Size, Size > | torsion_hash_map_ |
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 | the parameters defining the inifile to be read from | |
section_name | the name of the section to be read (without the squared brackets) |
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.