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ForceFields::MMFF::MMFFPBCICollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFPBCIoperator() (const unsigned int atomType) const
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFPBCICollectiongetMMFFPBCI (const std::string &mmffPBCI="")
 gets a pointer to the singleton MMFFPBCICollection More...
 

Detailed Description

Definition at line 298 of file MMFF/Params.h.

Member Function Documentation

static MMFFPBCICollection* ForceFields::MMFF::MMFFPBCICollection::getMMFFPBCI ( const std::string &  mmffPBCI = "")
static

gets a pointer to the singleton MMFFPBCICollection

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

Notes:

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

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

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

Definition at line 322 of file MMFF/Params.h.


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