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ForceFields::MMFF::MMFFBondCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFBondoperator() (const unsigned int bondType, const unsigned int atomType, const unsigned int nbrAtomType)
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFBondCollectiongetMMFFBond (const std::string &mmffBond="")
 gets a pointer to the singleton MMFFBondCollection More...
 

Detailed Description

Definition at line 437 of file MMFF/Params.h.

Member Function Documentation

static MMFFBondCollection* ForceFields::MMFF::MMFFBondCollection::getMMFFBond ( const std::string &  mmffBond = "")
static

gets a pointer to the singleton MMFFBondCollection

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

Notes:

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

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

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

Definition at line 461 of file MMFF/Params.h.


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