#include <BALL/DOCKING/COMMON/constraints.h>
Public Member Functions | |
| Constraint () | |
| virtual | ~Constraint () |
| virtual double | calculateScore (AtomContainer *mol)=0 |
| virtual void | setName (String name) |
| String | getName () |
| String | getType () |
| virtual void | setScoringFunction (ScoringFunction *sf) |
Protected Attributes | |
| String | name_ |
| String | type_ |
| double | penalty_ |
| ScoringFunction * | scoring_function_ |
Detailed Description
Definition at line 41 of file constraints.h.
Constructor & Destructor Documentation
§ Constraint()
| BALL::Constraint::Constraint | ( | ) |
§ ~Constraint()
|
virtual |
Member Function Documentation
§ calculateScore()
|
pure virtual |
Implemented in BALL::PharmacophoreConstraint, and BALL::ReferenceArea.
§ getName()
| String BALL::Constraint::getName | ( | ) |
§ getType()
| String BALL::Constraint::getType | ( | ) |
§ setName()
|
virtual |
Set a name for this ReferenceArea. This way, the score summary printed by the ScoringFunction can be analyzed more easily
Reimplemented in BALL::ReferenceArea.
§ setScoringFunction()
|
virtual |
Reimplemented in BALL::PharmacophoreConstraint, and BALL::ReferenceArea.
Member Data Documentation
§ name_
|
protected |
Definition at line 60 of file constraints.h.
§ penalty_
|
protected |
penalty value that is to be added to the calculated energy if the desired constraints are not fullfilled.
Definition at line 66 of file constraints.h.
§ scoring_function_
|
protected |
Definition at line 67 of file constraints.h.
§ type_
|
protected |
Stores the type - 'ReferenceArea' or 'PharmacophoreConstraint' - of this Constraint for text output purposes.
Definition at line 63 of file constraints.h.
