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ForceFields::MMFF::MMFFHerschbachLaurieCollection Class Reference

#include <Params.h>

Public Member Functions

const MMFFHerschbachLaurieoperator() (const int iRow, const int jRow)
 Looks up the parameters for a particular key and returns them. More...
 

Static Public Member Functions

static MMFFHerschbachLaurieCollectiongetMMFFHerschbachLaurie (const std::string &mmffHerschbachLaurie="")
 gets a pointer to the singleton MMFFHerschbachLaurieCollection More...
 

Detailed Description

Definition at line 607 of file MMFF/Params.h.

Member Function Documentation

static MMFFHerschbachLaurieCollection* ForceFields::MMFF::MMFFHerschbachLaurieCollection::getMMFFHerschbachLaurie ( const std::string &  mmffHerschbachLaurie = "")
static

gets a pointer to the singleton MMFFHerschbachLaurieCollection

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

Notes:

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

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

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

Definition at line 635 of file MMFF/Params.h.


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