AssignChargeProcessor Class Reference
[Miscellaneous]

Assigns a charge to each atom. More...

#include <defaultProcessors.h>

Inheritance diagram for AssignChargeProcessor:

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

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

float AssignChargeProcessor::getTotalCharge (   )

Returns the net assigned charge for all atoms.

virtual Processor::Result AssignChargeProcessor::operator() (  Atom &  atom  )  [virtual]

Applicator method. This method works like its counterpart in AssignRadiusProcessor, but for charges. See also: AssignRadiusProcessor::operator() Reimplemented from AssignRadiusProcessor.

virtual bool 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 AssignRadiusProcessor.