BALL::AssignChargeProcessor Class Reference
[Miscellaneous]
#include <BALL/STRUCTURE/defaultProcessors.h>
Inheritance diagram for BALL::AssignChargeProcessor:
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.
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] |