#include <BALL/MOLMEC/PARAMETER/quadraticAngleBend.h>
Classes | |
struct | Data |
struct | Values |
Public Types | |
enum | { UNKNOWN } |
Public Member Functions | |
QuadraticAngleBend () | |
virtual | ~QuadraticAngleBend () |
virtual void | clear () |
virtual bool | extractSection (ForceFieldParameters ¶meters, const String §ion_name) |
virtual bool | extractSection (Parameters ¶meters, const String §ion_name) |
bool | hasParameters (Atom::Type I, Atom::Type J, Atom::Type K) const |
QuadraticAngleBend::Values | getParameters (Atom::Type I, Atom::Type J, Atom::Type K) const |
bool | assignParameters (QuadraticAngleBend::Values ¶meters, Atom::Type I, Atom::Type J, Atom::Type K) const |
Protected Attributes | |
Size | number_of_atom_types_ |
vector< Values > | values_ |
vector< Index > | value_index_ |
QuadraticAngleBend. Molecular Mechanics Parameter: class describing the parameters required to implement a harmonic potential describing angle bends.
BALL::QuadraticAngleBend::QuadraticAngleBend | ( | ) |
Default constructor.
virtual BALL::QuadraticAngleBend::~QuadraticAngleBend | ( | ) | [virtual] |
Destructor.
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 void BALL::QuadraticAngleBend::clear | ( | ) | [virtual] |
Clear method.
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.
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 | 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.
QuadraticAngleBend::Values BALL::QuadraticAngleBend::getParameters | ( | Atom::Type | I, |
Atom::Type | J, | ||
Atom::Type | K | ||
) | const |
Returns the parameters for a given atom type combination.
bool BALL::QuadraticAngleBend::hasParameters | ( | Atom::Type | I, |
Atom::Type | J, | ||
Atom::Type | K | ||
) | const |
Queries whether a parameter set is defined for the given atom types.
Size BALL::QuadraticAngleBend::number_of_atom_types_ [protected] |
vector<Index> BALL::QuadraticAngleBend::value_index_ [protected] |
vector<Values> BALL::QuadraticAngleBend::values_ [protected] |