ForceFields::UFF::ParamCollection Class Reference

singleton class for retrieving UFF AtomParams More...

#include <Params.h>

Public Member Functions
const AtomicParams *	operator() (const std::string &symbol) const
	Looks up the parameters for a particular UFF key and returns them.
	ParamCollection (std::string paramData)

Static Public Member Functions
static const ParamCollection *	getParams (const std::string &paramData="")
	gets a pointer to the singleton ParamCollection

Detailed Description

singleton class for retrieving UFF AtomParams

Use the singleton like this:

ParamCollection *params=ParamCollection::getParams();
const AtomParams *ap=params("C_3");

If you have your own parameter data, it can be supplied as a string:

ParamCollection *params=ParamCollection::getParams(myParamData);
const AtomParams *ap=params("C_3");

You are responsible for making sure that the data is in the correct format (see Params.cpp for an example).

Definition at line 108 of file UFF/Params.h.

Constructor & Destructor Documentation

ParamCollection()

ForceFields::UFF::ParamCollection::ParamCollection

(

std::string

paramData

)

Referenced by getParams().

Member Function Documentation

getParams()

static const ParamCollection * ForceFields::UFF::ParamCollection::getParams ( const std::string & paramData = "" )

static

gets a pointer to the singleton ParamCollection

Parameters

paramData

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

Returns

a pointer to the singleton ParamCollection

Notes:

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

References ParamCollection().

operator()()

const AtomicParams * ForceFields::UFF::ParamCollection::operator() ( const std::string & symbol ) const

inline

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

Returns

a pointer to the AtomicParams object, NULL on failure.

Definition at line 132 of file UFF/Params.h.

References symbol.

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

• UFF/Params.h