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ForceFields::MMFF::MMFFDefCollection Class Reference

#include <Params.h>

Public Member Functions

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

Static Public Member Functions

static MMFFDefCollectiongetMMFFDef (const std::string &mmffDef="")
 gets a pointer to the singleton MMFFDefCollection More...
 

Detailed Description

Definition at line 196 of file MMFF/Params.h.

Member Function Documentation

static MMFFDefCollection* ForceFields::MMFF::MMFFDefCollection::getMMFFDef ( const std::string &  mmffDef = "")
static

gets a pointer to the singleton MMFFDefCollection

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

Notes:

  • do not delete the pointer returned here
  • if the singleton MMFFDefCollection has already been instantiated and mmffDef is empty, the singleton will be returned.
  • if mmffDef is empty and the singleton MMFFDefCollection has not yet been instantiated, the default MMFFDef parameters (from Params.cpp) will be used.
  • if mmffDef is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.

Referenced by ForceFields::MMFF::MMFFTorCollection::getMMFFTorParams(), ForceFields::MMFF::MMFFAngleCollection::operator()(), and ForceFields::MMFF::MMFFOopCollection::operator()().

const MMFFDef* ForceFields::MMFF::MMFFDefCollection::operator() ( const unsigned int  atomType) const
inline

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

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

Definition at line 221 of file MMFF/Params.h.


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