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ForceFields::MMFF::MMFFAromCollection Class Reference

#include <Params.h>

Public Member Functions

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

Static Public Member Functions

static MMFFAromCollectiongetMMFFArom (const boost::uint8_t *aromatic_types=NULL)
 gets a pointer to the singleton MMFFAromCollection More...
 

Detailed Description

Definition at line 156 of file MMFF/Params.h.

Member Function Documentation

static MMFFAromCollection* ForceFields::MMFF::MMFFAromCollection::getMMFFArom ( const boost::uint8_t *  aromatic_types = NULL)
static

gets a pointer to the singleton MMFFAromCollection

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

Notes:

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

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

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

Definition at line 182 of file MMFF/Params.h.


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