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ForceFields::MMFF::MMFFBndkCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFBondoperator() (const int atomicNum, const int nbrAtomicNum)
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFBndkCollectiongetMMFFBndk (const std::string &mmffBndk="")
 gets a pointer to the singleton MMFFBndkCollection More...
 

Detailed Description

Definition at line 531 of file MMFF/Params.h.

Member Function Documentation

static MMFFBndkCollection* ForceFields::MMFF::MMFFBndkCollection::getMMFFBndk ( const std::string &  mmffBndk = "")
static

gets a pointer to the singleton MMFFBndkCollection

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

Notes:

  • do not delete the pointer returned here
  • if the singleton MMFFBndkCollection has already been instantiated and mmffBndk is empty, the singleton will be returned.
  • if mmffBndk is empty and the singleton MMFFBndkCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
  • if mmffBndk is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
const MMFFBond* ForceFields::MMFF::MMFFBndkCollection::operator() ( const int  atomicNum,
const int  nbrAtomicNum 
)
inline

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

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

Definition at line 555 of file MMFF/Params.h.


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