#include <BALL/STRUCTURE/defaultProcessors.h>
Inheritance diagram for BALL::AssignChargeProcessor:
Public Member Functions | |
| AssignChargeProcessor () | |
| Default constructor. More... | |
| AssignChargeProcessor (const String &filename) | |
| 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) | |
| virtual bool | finish () |
| void | setFilename (const String &filename) |
| 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< ArgumentType, ResultType > | |
| typedef ResultType | result_type |
| typedef ArgumentType | argument_type |
| typedef ArgumentType & | argument_reference |
| typedef const ArgumentType & | const_argument_reference |
| typedef ArgumentType * | argument_pointer |
| typedef const ArgumentType * | const_argument_pointer |
| Protected Member Functions inherited from BALL::AssignRadiusProcessor | |
| bool | buildTable_ () |
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 144 of file defaultProcessors.h.
Constructor & Destructor Documentation
◆ AssignChargeProcessor() [1/2]
| BALL::AssignChargeProcessor::AssignChargeProcessor | ( | ) |
Default constructor.
◆ AssignChargeProcessor() [2/2]
| BALL::AssignChargeProcessor::AssignChargeProcessor | ( | const String & | filename | ) |
Detailled constructor.
- Exceptions
-
BALL::Exception::FileNotFound if the file can not be found in the actual path.
Member Function Documentation
◆ getTotalCharge()
| float BALL::AssignChargeProcessor::getTotalCharge | ( | ) |
Returns the net assigned charge for all atoms.
◆ operator()()
|
virtual |
Applicator method. This method works like its counterpart in AssignRadiusProcessor, but for charges.
- See also
- AssignRadiusProcessor::operator()
Reimplemented from BALL::AssignRadiusProcessor.
◆ 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
◆ total_charge_
|
protected |
Definition at line 177 of file defaultProcessors.h.
