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ForceFields::MMFF::MMFFAngleCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFAngleoperator() (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 MMFFAngleCollectiongetMMFFAngle (const std::string &mmffAngle="")
 gets a pointer to the singleton MMFFAngleCollection More...

Detailed Description

Definition at line 745 of file MMFF/Params.h.

Member Function Documentation

static MMFFAngleCollection* ForceFields::MMFF::MMFFAngleCollection::getMMFFAngle ( const std::string &  mmffAngle = "")

gets a pointer to the singleton MMFFAngleCollection

mmffAngle(optional) a string with parameter data. See below for more information about this argument
a pointer to the singleton MMFFAngleCollection


  • do not delete the pointer returned here
  • if the singleton MMFFAngleCollection has already been instantiated and mmffAngle is empty, the singleton will be returned.
  • if mmffAngle is empty and the singleton MMFFAngleCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffAngle is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
const MMFFAngle* ForceFields::MMFF::MMFFAngleCollection::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.

a pointer to the MMFFAngle object, NULL on failure.

Definition at line 769 of file MMFF/Params.h.

References ForceFields::MMFF::MMFFDef::eqLevel, and ForceFields::MMFF::MMFFDefCollection::getMMFFDef().

The documentation for this class was generated from the following file: