ForceFields::MMFF::MMFFAromCollection Class Reference

#include <Params.h>

Public Member Functions
bool	isMMFFAromatic (const unsigned int atomType) const
	Looks up the parameters for a particular key and returns them. More...

Static Public Member Functions
static MMFFAromCollection *	getMMFFArom (const boost::uint8_t *aromatic_types=NULL)
	gets a pointer to the singleton MMFFAromCollection More...

Detailed Description

Definition at line 156 of file MMFF/Params.h.

Member Function Documentation

getMMFFArom()

static MMFFAromCollection* ForceFields::MMFF::MMFFAromCollection::getMMFFArom ( const boost::uint8_t *  aromatic_types = NULL )

static

gets a pointer to the singleton MMFFAromCollection

Parameters

mmffArom

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

Returns

a pointer to the singleton MMFFAromCollection

Notes:

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

isMMFFAromatic()

bool ForceFields::MMFF::MMFFAromCollection::isMMFFAromatic ( const unsigned int  atomType ) const

inline

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

Returns

a pointer to the MMFFArom object, NULL on failure.

Definition at line 182 of file MMFF/Params.h.

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

• MMFF/Params.h