Open-source cheminformatics and machine learning.
ForceFields::MMFF::MMFFOopCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFOopoperator() (const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType, const unsigned int lAtomType)
 Looks up the parameters for a particular key and returns them. More...

Static Public Member Functions

static MMFFOopCollectiongetMMFFOop (const bool isMMFFs=false, const std::string &mmffOop="")
 gets a pointer to the singleton MMFFOopCollection More...

Detailed Description

Definition at line 1066 of file MMFF/Params.h.

Member Function Documentation

static MMFFOopCollection* ForceFields::MMFF::MMFFOopCollection::getMMFFOop ( const bool  isMMFFs = false,
const std::string &  mmffOop = "" 

gets a pointer to the singleton MMFFOopCollection

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


  • do not delete the pointer returned here
  • if the singleton MMFFOopCollection has already been instantiated and mmffOop is empty, the singleton will be returned.
  • if mmffOop is empty and the singleton MMFFOopCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffOop is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
const MMFFOop* ForceFields::MMFF::MMFFOopCollection::operator() ( const unsigned int  iAtomType,
const unsigned int  jAtomType,
const unsigned int  kAtomType,
const unsigned int  lAtomType 

Looks up the parameters for a particular key and returns them.

a pointer to the MMFFOop object, NULL on failure.

Definition at line 1091 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: