BALL  1.4.1
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Public Member Functions | Protected Attributes
BALL::AssignChargeProcessor Class Reference

#include <BALL/STRUCTURE/defaultProcessors.h>

Inheritance diagram for BALL::AssignChargeProcessor:
BALL::AssignRadiusProcessor BALL::UnaryProcessor< Atom > BALL::UnaryFunctor< Atom, Processor::Result >

List of all members.

Public Member Functions

 AssignChargeProcessor ()
 Default constructor.
 AssignChargeProcessor (const String &filename) throw (Exception::FileNotFound)
virtual bool start ()
virtual Processor::Result operator() (Atom &atom)
float getTotalCharge ()

Protected Attributes

float total_charge_

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.

Definition at line 145 of file defaultProcessors.h.


Constructor & Destructor Documentation

Default constructor.

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


Member Function Documentation

Returns the net assigned charge for all atoms.

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.

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.


Member Data Documentation

Definition at line 179 of file defaultProcessors.h.

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