ForceFields::MMFF::MMFFDfsbCollection Class Reference

#include <Params.h>

Public Member Functions
const std::pair< bool, const MMFFStbn * >	getMMFFDfsbParams (const unsigned int periodicTableRow1, const unsigned int periodicTableRow2, const unsigned int periodicTableRow3)
	Looks up the parameters for a particular key and returns them. More...

Static Public Member Functions
static MMFFDfsbCollection *	getMMFFDfsb (const std::string &mmffDfsb="")
	gets a pointer to the singleton MMFFDfsbCollection More...

Detailed Description

Definition at line 998 of file MMFF/Params.h.

Member Function Documentation

getMMFFDfsb()

static MMFFDfsbCollection* ForceFields::MMFF::MMFFDfsbCollection::getMMFFDfsb ( const std::string &  mmffDfsb = "" )

static

gets a pointer to the singleton MMFFDfsbCollection

Parameters

mmffDfsb

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

Returns

a pointer to the singleton MMFFDfsbCollection

Notes:

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

getMMFFDfsbParams()

const std::pair<bool, const MMFFStbn *> ForceFields::MMFF::MMFFDfsbCollection::getMMFFDfsbParams ( const unsigned int  periodicTableRow1, const unsigned int  periodicTableRow2, const unsigned int  periodicTableRow3  )

inline

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

Returns

a pointer to the MMFFStbn object, NULL on failure.

Definition at line 1022 of file MMFF/Params.h.

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

• MMFF/Params.h