BALL::QuadraticAngleBend Class Reference
[Force
Field Parameters]
QuadraticAngleBend. More...
#include <quadraticAngleBend.h>
Public Types |
|
| enum | { UNKNOWN } |
Public Member Functions |
|
| QuadraticAngleBend () | |
| Default constructor. |
|
| virtual | ~QuadraticAngleBend () |
| Destructor. |
|
| virtual void | clear () |
| Clear method. |
|
| virtual bool | extractSection (ForceFieldParameters ¶meters, const String §ion_name) |
| Reads a parameter section from an
INI file. |
|
| virtual bool | extractSection (Parameters ¶meters, const String §ion_name) |
| Reads a parameter section from an
INI file. |
|
| bool | hasParameters (Atom::Type I, Atom::Type J, Atom::Type K) const |
| Queries whether a parameter set is
defined for the given atom types. |
|
| QuadraticAngleBend::Values | getParameters (Atom::Type I, Atom::Type J, Atom::Type K) const |
| Returns the parameters for a given
atom type combination. |
|
| bool | assignParameters (QuadraticAngleBend::Values ¶meters, Atom::Type I, Atom::Type J, Atom::Type K) const |
| Assign the parameters for a given
atom type combination. |
|
Protected Attributes |
|
| Size | number_of_atom_types_ |
| vector< Values > | values_ |
| vector< Index > | value_index_ |
Detailed Description
QuadraticAngleBend.Molecular Mechanics Parameter: class describing the parameters required to implement a harmonic potential describing angle bends.
Member Function Documentation
| bool BALL::QuadraticAngleBend::assignParameters | ( | QuadraticAngleBend::Values & | parameters, | |
| Atom::Type | I, | |||
| Atom::Type | J, | |||
| Atom::Type | K | |||
| ) | 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::QuadraticAngleBend::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::QuadraticAngleBend::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.
