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ForceFields::MMFF::MMFFTorCollection Class Reference

#include <Params.h>

Public Member Functions

const std::pair< const unsigned int, const MMFFTor * > getMMFFTorParams (const std::pair< unsigned int, unsigned int > torType, 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 MMFFTorCollectiongetMMFFTor (const bool isMMFFs, const std::string &mmffTor="")
 gets a pointer to the singleton MMFFTorCollection More...
 

Detailed Description

Definition at line 1195 of file MMFF/Params.h.

Member Function Documentation

static MMFFTorCollection* ForceFields::MMFF::MMFFTorCollection::getMMFFTor ( const bool  isMMFFs,
const std::string &  mmffTor = "" 
)
static

gets a pointer to the singleton MMFFTorCollection

Parameters
mmffTor(optional) a string with parameter data. See below for more information about this argument
Returns
a pointer to the singleton MMFFTorCollection

Notes:

  • do not delete the pointer returned here
  • if the singleton MMFFTorCollection has already been instantiated and mmffTor is empty, the singleton will be returned.
  • if mmffTor is empty and the singleton MMFFTorCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffTor is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
const std::pair<const unsigned int, const MMFFTor *> ForceFields::MMFF::MMFFTorCollection::getMMFFTorParams ( const std::pair< unsigned int, unsigned int >  torType,
const unsigned int  iAtomType,
const unsigned int  jAtomType,
const unsigned int  kAtomType,
const unsigned int  lAtomType 
)
inline

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

Returns
a pointer to the MMFFTor object, NULL on failure.

Definition at line 1220 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: