#include <Params.h>

Public Member Functions
const std::pair< bool, const MMFFStbn * >	getMMFFStbnParams (const unsigned int stretchBendType, const unsigned int bondType1, const unsigned int bondType2, const unsigned int iAtomType, const unsigned int jAtomType, const unsigned int kAtomType)
	Looks up the parameters for a particular key and returns them. More...

Static Public Member Functions
static MMFFStbnCollection *	getMMFFStbn (const std::string &mmffStbn="")
	gets a pointer to the singleton MMFFStbnCollection More...

Detailed Description

Definition at line 879 of file MMFF/Params.h.

Member Function Documentation

static MMFFStbnCollection* ForceFields::MMFF::MMFFStbnCollection::getMMFFStbn ( const std::string & mmffStbn = "" )

static

gets a pointer to the singleton MMFFStbnCollection

Parameters

mmffStbn (optional) a string with parameter data. See below for more information about this argument

Notes:

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

const std::pair<bool, const MMFFStbn *> ForceFields::MMFF::MMFFStbnCollection::getMMFFStbnParams	(	const unsigned int	stretchBendType,
		const unsigned int	bondType1,
		const unsigned int	bondType2,
		const unsigned int	iAtomType,
		const unsigned int	jAtomType,
		const unsigned int	kAtomType
	)

inline

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

Definition at line 903 of file MMFF/Params.h.

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