BuriednessGridCalculator.
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◆ __init__()
Initializes a copy of the BuriednessGridCalculator instance calc.
- Parameters
-
calc | The BuriednessGridCalculator instance to copy. |
◆ getObjectID()
int CDPL.GRAIL.BuriednessGridCalculator.getObjectID |
( |
| ) |
|
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python BuriednessGridCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two BuriednessGridCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
.
- Returns
- The numeric ID of the internally referenced C++ class instance.
◆ assign()
Replaces the current state of self with a copy of the state of the BuriednessGridCalculator instance calc.
- Parameters
-
calc | The BuriednessGridCalculator instance to copy. |
- Returns
- self
◆ setMinVdWSurfaceDistance()
None CDPL.GRAIL.BuriednessGridCalculator.setMinVdWSurfaceDistance |
( |
float |
dist | ) |
|
◆ getMinVdWSurfaceDistance()
float CDPL.GRAIL.BuriednessGridCalculator.getMinVdWSurfaceDistance |
( |
| ) |
|
◆ setProbeRadius()
None CDPL.GRAIL.BuriednessGridCalculator.setProbeRadius |
( |
float |
radius | ) |
|
◆ getProbeRadius()
float CDPL.GRAIL.BuriednessGridCalculator.getProbeRadius |
( |
| ) |
|
◆ setNumTestRays()
None CDPL.GRAIL.BuriednessGridCalculator.setNumTestRays |
( |
int |
num_rays | ) |
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◆ getNumTestRays()
int CDPL.GRAIL.BuriednessGridCalculator.getNumTestRays |
( |
| ) |
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◆ setAtom3DCoordinatesFunction()
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.
- Parameters
-
func | The atom 3D-coordinates function. |
◆ getAtom3DCoordinatesFunction()
◆ calculate()