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

#include <Params.h>

Public Member Functions

const std::pair< bool, const MMFFStbn * > getMMFFStbnParams (const unsigned int stretchBendType, const unsigned int bondType1, const unsigned int bondType2, 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 MMFFStbnCollectiongetMMFFStbn (const std::string &mmffStbn="")
 gets a pointer to the singleton MMFFStbnCollection More...

Detailed Description

Definition at line 879 of file MMFF/Params.h.

Member Function Documentation

static MMFFStbnCollection* ForceFields::MMFF::MMFFStbnCollection::getMMFFStbn ( const std::string &  mmffStbn = "")

gets a pointer to the singleton MMFFStbnCollection

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


  • do not delete the pointer returned here
  • if the singleton MMFFStbnCollection has already been instantiated and mmffStbn is empty, the singleton will be returned.
  • if mmffStbn is empty and the singleton MMFFStbnCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffStbn is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
const std::pair<bool, const MMFFStbn *> ForceFields::MMFF::MMFFStbnCollection::getMMFFStbnParams ( const unsigned int  stretchBendType,
const unsigned int  bondType1,
const unsigned int  bondType2,
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 MMFFStbn object, NULL on failure.

Definition at line 903 of file MMFF/Params.h.

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