BALL::AssignChargeProcessor Class Reference
[Miscellaneous]

Assigns a charge to each atom. More...

#include <defaultProcessors.h>

Inheritance diagram for BALL::AssignChargeProcessor:

[legend]

List of all members.

Public Member Functions
	AssignChargeProcessor ()
	Default constructor.
	AssignChargeProcessor (const String &filename) throw (Exception::FileNotFound)
	Detailled constructor.
virtual bool	start ()
	Start Method.
virtual Processor::Result	operator() (Atom &atom)
	Applicator method.
float	getTotalCharge ()
	Returns the net assigned charge for all atoms.
Protected Attributes
float	total_charge_

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Detailed Description

Assigns a charge to each atom.

This processor reads a charge table from a file and assigns each atom a charge according to its name and the name of the fragment the atom is contained in.

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Constructor & Destructor Documentation

BALL::AssignChargeProcessor::AssignChargeProcessor

(

const String &

filename

)

throw (Exception::FileNotFound)

Detailled constructor.

If the file can not be found in the actual path, FileNotFound is thrown.

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Member Function Documentation

virtual Processor::Result BALL::AssignChargeProcessor::operator()

(

Atom &

atom

)

[virtual]

Applicator method.

This method works like its counterpart in AssignRadiusProcessor, but for charges.

See also:

AssignRadiusProcessor::operator()

Reimplemented from BALL::AssignRadiusProcessor.

virtual bool BALL::AssignChargeProcessor::start

(

)

[virtual]

Start Method.

The number of errors and the numbers of assignments are reset to 0. The charge data from the file is extracted.

Returns:

bool, always true

Reimplemented from BALL::AssignRadiusProcessor.