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ForceFields::MMFF::MMFFVdWCollection Class Reference

#include <Params.h>

Public Member Functions

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

Static Public Member Functions

static MMFFVdWCollectiongetMMFFVdW (const std::string &mmffVdW="")
 

Public Attributes

double power
 gets a pointer to the singleton MMFFVdWCollection More...
 
double B
 
double Beta
 
double DARAD
 
double DAEPS
 

Detailed Description

Definition at line 1384 of file MMFF/Params.h.

Member Function Documentation

static MMFFVdWCollection* ForceFields::MMFF::MMFFVdWCollection::getMMFFVdW ( const std::string &  mmffVdW = "")
static
const MMFFVdW* ForceFields::MMFF::MMFFVdWCollection::operator() ( const unsigned int  atomType) const
inline

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

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

Definition at line 1413 of file MMFF/Params.h.

Member Data Documentation

double ForceFields::MMFF::MMFFVdWCollection::B

Definition at line 1404 of file MMFF/Params.h.

double ForceFields::MMFF::MMFFVdWCollection::Beta

Definition at line 1405 of file MMFF/Params.h.

double ForceFields::MMFF::MMFFVdWCollection::DAEPS

Definition at line 1407 of file MMFF/Params.h.

double ForceFields::MMFF::MMFFVdWCollection::DARAD

Definition at line 1406 of file MMFF/Params.h.

double ForceFields::MMFF::MMFFVdWCollection::power

gets a pointer to the singleton MMFFVdWCollection

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

Notes:

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

Definition at line 1403 of file MMFF/Params.h.


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