BALL::AssignChargeProcessor Class Reference

#include <BALL/STRUCTURE/defaultProcessors.h>

Inheritance diagram for BALL::AssignChargeProcessor:

Public Member Functions
	AssignChargeProcessor ()
	Default constructor. More...
	AssignChargeProcessor (const String &filename) throw (Exception::FileNotFound)
virtual bool	start ()
virtual Processor::Result	operator() (Atom &atom)
float	getTotalCharge ()
Public Member Functions inherited from BALL::AssignRadiusProcessor
	AssignRadiusProcessor ()
	Default constructor. More...
	AssignRadiusProcessor (const String &filename) throw (Exception::FileNotFound)
virtual bool	finish ()
void	setFilename (const String &filename) throw (Exception::FileNotFound)
String &	getFilename ()
Size	getNumberOfAssignments ()
Size	getNumberOfErrors ()
Public Member Functions inherited from BALL::UnaryProcessor< Atom >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Protected Attributes
float	total_charge_
Protected Attributes inherited from BALL::AssignRadiusProcessor
String	filename_
StringHashMap< float >	table_
Size	number_of_errors_
Size	number_of_assignments_

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< Atom, Processor::Result >
typedef Processor::Result	result_type
typedef Atom	argument_type
typedef Atom &	argument_reference
typedef const Atom &	const_argument_reference
typedef Atom *	argument_pointer
typedef const Atom *	const_argument_pointer
Protected Member Functions inherited from BALL::AssignRadiusProcessor
bool	buildTable_ () throw (Exception::FileNotFound)

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

BALL::AssignChargeProcessor::AssignChargeProcessor

(

)

Default constructor.

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.

Member Function Documentation

float BALL::AssignChargeProcessor::getTotalCharge

(

)

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.

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.

Member Data Documentation

float BALL::AssignChargeProcessor::total_charge_

protected

Definition at line 179 of file defaultProcessors.h.