ForceFields::UFF::ParamCollection Class Reference

singleton class for retrieving UFF AtomParams More...

#include <Params.h>

List of all members.

Public Member Functions
const AtomicParams *	operator() (const std::string &symbol) const
	Looks up the parameters for a particular UFF key and returns them.
Static Public Member Functions
static ParamCollection *	getParams (const std::string &paramData="")
	gets a pointer to the singleton ParamCollection

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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 56 of file Params.h.

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Member Function Documentation

static 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.

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 80 of file Params.h.

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

• Params.h