BALL 1.5.0
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#include <BALL/STRUCTURE/defaultProcessors.h>
Public Member Functions | |
AssignChargeProcessor () | |
Default constructor. | |
AssignChargeProcessor (const String &filename) | |
virtual bool | start () |
virtual Processor::Result | operator() (Atom &atom) |
float | getTotalCharge () |
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AssignRadiusProcessor () | |
Default constructor. | |
AssignRadiusProcessor (const String &filename) | |
virtual bool | finish () |
void | setFilename (const String &filename) |
String & | getFilename () |
Size | getNumberOfAssignments () |
Size | getNumberOfErrors () |
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UnaryProcessor () | |
UnaryProcessor (const UnaryProcessor &) | |
virtual | ~UnaryProcessor () |
Protected Attributes | |
float | total_charge_ |
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String | filename_ |
StringHashMap< float > | table_ |
Size | number_of_errors_ |
Size | number_of_assignments_ |
Additional Inherited Members | |
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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 |
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bool | buildTable_ () |
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.
BALL::AssignChargeProcessor::AssignChargeProcessor | ( | ) |
Default constructor.
BALL::AssignChargeProcessor::AssignChargeProcessor | ( | const String & | filename | ) |
Detailled constructor.
BALL::Exception::FileNotFound | if the file can not be found in the actual path. |
float BALL::AssignChargeProcessor::getTotalCharge | ( | ) |
Returns the net assigned charge for all atoms.
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virtual |
Applicator method. This method works like its counterpart in AssignRadiusProcessor, but for charges.
Reimplemented from BALL::AssignRadiusProcessor.
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virtual |
Start Method. The number of errors and the numbers of assignments are reset to 0. The charge data from the file is extracted.
Reimplemented from BALL::AssignRadiusProcessor.
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protected |
Definition at line 177 of file defaultProcessors.h.