#include <BALL/MOLMEC/PARAMETER/quadraticImproperTorsion.h>
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 ¶meters, Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const |
|
| QuadraticImproperTorsion () |
| QuadraticImproperTorsion (const QuadraticImproperTorsion &torsion) |
virtual | ~QuadraticImproperTorsion () |
virtual void | clear () |
|
virtual bool | extractSection (ForceFieldParameters ¶meters, const String §ion_name) |
virtual bool | extractSection (Parameters ¶meters, const String §ion_name) |
|
const QuadraticImproperTorsion & | operator= (const QuadraticImproperTorsion &torsion) |
|
bool | operator== (const QuadraticImproperTorsion &torsion) const |
| ParameterSection () |
| ParameterSection (const ParameterSection ¶meter_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 §ion) |
virtual bool | isValid () const |
bool | operator== (const ParameterSection ¶meter_section) const |
Detailed Description
Member Enumeration Documentation
Constructor & Destructor Documentation
BALL::QuadraticImproperTorsion::QuadraticImproperTorsion |
( |
| ) |
|
virtual BALL::QuadraticImproperTorsion::~QuadraticImproperTorsion |
( |
| ) |
|
|
virtual |
Member Function Documentation
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 |
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 |
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.
Returns the parameters for a given atom type combination.
Queries whether a parameter set is defined for the given atom types.
Member Data Documentation
Size BALL::QuadraticImproperTorsion::number_of_atom_types_ |
|
protected |
vector<Values> BALL::QuadraticImproperTorsion::torsions_ |
|
protected |