Open-source cheminformatics and machine learning.
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 = "")
const MMFFVdW* ForceFields::MMFF::MMFFVdWCollection::operator() ( const unsigned int  atomType) const

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

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

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


  • 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: