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ForceFields::MMFF::MMFFChgCollection Class Reference

#include <Params.h>

Public Member Functions

const std::pair< int, const MMFFChg * > getMMFFChgParams (const unsigned int bondType, const unsigned int iAtomType, const unsigned int jAtomType)
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFChgCollectiongetMMFFChg (const std::string &mmffChg="")
 gets a pointer to the singleton MMFFChgCollection More...
 

Detailed Description

Definition at line 346 of file MMFF/Params.h.

Member Function Documentation

static MMFFChgCollection* ForceFields::MMFF::MMFFChgCollection::getMMFFChg ( const std::string &  mmffChg = "")
static

gets a pointer to the singleton MMFFChgCollection

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

Notes:

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

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

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

Definition at line 370 of file MMFF/Params.h.


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