![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <Params.h>
Public Member Functions | |
const MMFFAngle * | operator() (const unsigned int angleType, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType) |
Looks up the parameters for a particular key and returns them. More... | |
Static Public Member Functions | |
static MMFFAngleCollection * | getMMFFAngle (const std::string &mmffAngle="") |
gets a pointer to the singleton MMFFAngleCollection More... | |
Definition at line 704 of file MMFF/Params.h.
|
static |
gets a pointer to the singleton MMFFAngleCollection
mmffAngle | (optional) a string with parameter data. See below for more information about this argument |
Notes:
mmffAngle
is empty, the singleton will be returned.mmffAngle
is empty and the singleton MMFFAngleCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.mmffAngle
is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
|
inline |
Looks up the parameters for a particular key and returns them.
Definition at line 728 of file MMFF/Params.h.
References ForceFields::MMFF::MMFFDef::eqLevel, and ForceFields::MMFF::MMFFDefCollection::getMMFFDef().