BALL::DockingAlgorithm Class Reference
[Docking of molecular structures]
#include <BALL/STRUCTURE/DOCKING/dockingAlgorithm.h>
Public Member Functions | |
| virtual | ~DockingAlgorithm () |
| virtual void | setup (System &system1, System &system2, Options &new_options) |
| virtual void | setup (System &system1, System &system2) |
| 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) |
Public Attributes | |
| Options | options |
Protected Attributes | |
| System | system1_ |
| System | system2_ |
| bool | pause_ |
| bool | abort_ |
Detailed Description
Interface class for docking algorithms.
Definition at line 30 of file dockingAlgorithm.h.
Constructor & Destructor Documentation
| virtual BALL::DockingAlgorithm::~DockingAlgorithm | ( | ) | [inline, virtual] |
Definition at line 34 of file dockingAlgorithm.h.
Member Function Documentation
| virtual void BALL::DockingAlgorithm::abort | ( | ) | [virtual] |
| 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.
| virtual float BALL::DockingAlgorithm::getProgress | ( | ) | const [virtual] |
Reimplemented in BALL::GeometricFit.
| virtual bool BALL::DockingAlgorithm::hasFinished | ( | ) | const [virtual] |
Reimplemented in BALL::GeometricFit.
| virtual void BALL::DockingAlgorithm::pause | ( | ) | [virtual] |
| virtual void BALL::DockingAlgorithm::proceed | ( | ) | [virtual] |
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.
| virtual void BALL::DockingAlgorithm::start | ( | ) | [virtual] |
Reimplemented in BALL::GeometricFit.
| virtual bool BALL::DockingAlgorithm::wasAborted | ( | ) | const [inline, virtual] |
Definition at line 82 of file dockingAlgorithm.h.
| virtual bool BALL::DockingAlgorithm::wasPaused | ( | ) | const [inline, virtual] |
Definition at line 86 of file dockingAlgorithm.h.
Member Data Documentation
bool BALL::DockingAlgorithm::abort_ [protected] |
Definition at line 105 of file dockingAlgorithm.h.
bool BALL::DockingAlgorithm::pause_ [protected] |
Definition at line 104 of file dockingAlgorithm.h.
System BALL::DockingAlgorithm::system1_ [protected] |
Definition at line 102 of file dockingAlgorithm.h.
System BALL::DockingAlgorithm::system2_ [protected] |
Definition at line 103 of file dockingAlgorithm.h.
