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ForceFields::MMFF::MMFFDfsbCollection Class Reference

#include <Params.h>

Public Member Functions

const std::pair< bool, const MMFFStbn * > getMMFFDfsbParams (const unsigned int periodicTableRow1, const unsigned int periodicTableRow2, const unsigned int periodicTableRow3)
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFDfsbCollectiongetMMFFDfsb (const std::string &mmffDfsb="")
 gets a pointer to the singleton MMFFDfsbCollection More...
 

Detailed Description

Definition at line 998 of file MMFF/Params.h.

Member Function Documentation

static MMFFDfsbCollection* ForceFields::MMFF::MMFFDfsbCollection::getMMFFDfsb ( const std::string &  mmffDfsb = "")
static

gets a pointer to the singleton MMFFDfsbCollection

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

Notes:

  • do not delete the pointer returned here
  • if the singleton MMFFDfsbCollection has already been instantiated and mmffDfsb is empty, the singleton will be returned.
  • if mmffDfsb is empty and the singleton MMFFDfsbCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffDfsb 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::MMFFDfsbCollection::getMMFFDfsbParams ( const unsigned int  periodicTableRow1,
const unsigned int  periodicTableRow2,
const unsigned int  periodicTableRow3 
)
inline

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

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

Definition at line 1022 of file MMFF/Params.h.


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