OrthogonalPiPiInteractionConstraint.
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float | DEF_MIN_H_DISTANCE = 4.0 |
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float | DEF_MAX_H_DISTANCE = 6.0 |
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float | DEF_MAX_V_DISTANCE = 1.4 |
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float | DEF_MAX_ANGLE = 30.0 |
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◆ __init__() [1/2]
Initializes a copy of the OrthogonalPiPiInteractionConstraint instance constr.
- Parameters
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constr | The OrthogonalPiPiInteractionConstraint instance to copy. |
◆ __init__() [2/2]
None CDPL.Pharm.OrthogonalPiPiInteractionConstraint.__init__ |
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float |
min_h_dist = 4.0 , |
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float |
max_h_dist = 6.0 , |
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float |
max_v_dist = 1.4 , |
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float |
max_ang = 30.0 |
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) |
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Constructs a OrthogonalPiPiInteractionConstraint
functor with the specified constraints.
- Parameters
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min_h_dist | The minimum allowed aromatic ring center distance in the plane of the vertically oriented ring. |
max_h_dist | The maximum allowed aromatic ring center distance in the plane of the vertically oriented ring. |
max_v_dist | The maximum allowed distance distance of the center of the horizontally oriented aromatic ring to the plane of the vertically oriented ring. |
max_ang | The maximum allowed angle deviation from 90° of the two ring-plane orientation vectors. |
◆ getObjectID()
int CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getObjectID |
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Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python OrthogonalPiPiInteractionConstraint 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 OrthogonalPiPiInteractionConstraint 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.
◆ getMinHDistance()
float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMinHDistance |
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◆ getMaxHDistance()
float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxHDistance |
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◆ getMaxVDistance()
float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxVDistance |
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◆ getMaxAngle()
float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxAngle |
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◆ assign()
Replaces the current state of self with a copy of the state of the OrthogonalPiPiInteractionConstraint instance constr.
- Parameters
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constr | The OrthogonalPiPiInteractionConstraint instance to copy. |
- Returns
- self
◆ __call__()
bool CDPL.Pharm.OrthogonalPiPiInteractionConstraint.__call__ |
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Feature |
ftr1, |
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Feature |
ftr2 |
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