OBRotorKeys Class Reference
A class to generate all possible rotorKeys. More...
#include <rotor.h>
Public Member Functions | |
| OBRotorKeys () | |
| void | Clear () |
| unsigned int | NumKeys () |
| void | AddRotor (unsigned int size) |
| bool | Next () |
| std::vector< int > | GetKey () |
Detailed Description
A class to generate all possible rotorKeys.Constructor & Destructor Documentation
| OBRotorKeys | ( | ) | [inline] |
Constructor.
Member Function Documentation
| void Clear | ( | void | ) | [inline] |
Clear all rotors.
| unsigned int NumKeys | ( | ) | [inline] |
Number of rotor keys (= number of possible conformers).
| void AddRotor | ( | unsigned int | size | ) | [inline] |
Add a rotor
- Parameters:
-
size the rotor resolution
Referenced by OBForceField::SystematicRotorSearchInitialize().
| bool Next | ( | ) | [inline] |
Select the next rotor key
- Returns:
- true if there are more rotor keys
Referenced by OBForceField::SystematicRotorSearchInitialize().
| std::vector<int> GetKey | ( | ) | [inline] |
Get the currently selected rotor key
- Returns:
- current rotor key
Referenced by OBForceField::SystematicRotorSearchInitialize().
The documentation for this class was generated from the following file:
