BALL::DockingAlgorithm Class Reference
[Docking of
molecular structures]
Interface class
for docking algorithms. More...
#include <dockingAlgorithm.h>
Inheritance diagram for BALL::DockingAlgorithm:
[legend]
Public Member Functions |
|
| virtual void | setup (System &system1, System &system2, Options &new_options) |
| Operations. |
|
| virtual void | setup (System &system1, System &system2) |
| Alternative setup. |
|
| virtual void | start () |
| virtual void | pause () |
| virtual void | proceed () |
| virtual void | abort () |
| virtual bool | hasFinished () const |
| virtual bool | wasAborted () const |
| virtual bool | wasPaused () const |
| virtual float | getProgress () const |
| virtual ConformationSet | getConformationSet (Index total_conformations=0) |
| Return total_conformations putative
complexes, ordered according to their rank. |
|
Public Attributes |
|
| Options | options |
| Attributes. |
|
Protected Attributes |
|
| System | system1_ |
| System | system2_ |
| bool | pause_ |
| bool | abort_ |
Detailed Description
Interface class for docking algorithms.Member Function Documentation
| virtual ConformationSet BALL::DockingAlgorithm::getConformationSet | ( | Index | total_conformations =
0 |
) | [virtual] |
Return total_conformations putative complexes, ordered according to their rank.
If total_conformations == 0, the option TOP_N is used
Reimplemented in BALL::GeometricFit.
Alternative setup.
Assigns systems 1 and two without changing the options for this DockingAlgorithm.
Reimplemented in BALL::GeometricFit.
| virtual void BALL::DockingAlgorithm::setup | ( | System & | system1, | |
| System & | system2, | |||
| Options & | new_options | |||
| ) | [virtual] |
Operations.
Full setup. Assigns systems 1 and two and the options for this DockingAlgorithm.
Reimplemented in BALL::GeometricFit.
