CDPL.Pharm.ParallelPiPiInteractionConstraint Class Reference

Constraint functor that tests whether an aromatic feature pair satisfies the geometric criteria for a parallel (sandwich/displaced) π-π interaction (vertical/horizontal center separations plus ring-normal angle). More...

Inheritance diagram for CDPL.Pharm.ParallelPiPiInteractionConstraint:

Public Member Functions
None	__init__ (ParallelPiPiInteractionConstraint constr)
	Initializes a copy of the ParallelPiPiInteractionConstraint instance constr. More...
None	__init__ (float min_v_dist=3.0, float max_v_dist=5.5, float max_h_dist=2.8, float max_ang=30.0)
	Constructs a ParallelPiPiInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinVDistance ()
	Returns the currently configured minimum out-of-plane ring-center separation. More...
float	getMaxVDistance ()
	Returns the currently configured maximum out-of-plane ring-center separation. More...
float	getMaxHDistance ()
	Returns the currently configured maximum in-plane ring-center displacement. More...
float	getMaxAngle ()
	Returns the currently configured maximum deviation from a 0° angle between the two ring-plane normals. More...
ParallelPiPiInteractionConstraint	assign (ParallelPiPiInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the ParallelPiPiInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)
	Tests whether ftr1 and ftr2 satisfy the geometric parallel π-π criteria. More...

Static Public Attributes
float	DEF_MIN_V_DISTANCE = 3.0
	Default minimum out-of-plane (vertical) ring-center separation in Ångstrom.
float	DEF_MAX_V_DISTANCE = 5.5
	Default maximum out-of-plane (vertical) ring-center separation in Ångstrom.
float	DEF_MAX_H_DISTANCE = 2.8
	Default maximum in-plane (horizontal) ring-center displacement in Ångstrom.
float	DEF_MAX_ANGLE = 30.0
	Default maximum angle deviation from 0° of the two ring-plane normals in degrees.

Properties
	objectID = property(getObjectID)
	minVDistance = property(getMinVDistance)
	maxVDistance = property(getMaxVDistance)
	maxHDistance = property(getMaxHDistance)
	maxAngle = property(getMaxAngle)

Detailed Description

Constraint functor that tests whether an aromatic feature pair satisfies the geometric criteria for a parallel (sandwich/displaced) π-π interaction (vertical/horizontal center separations plus ring-normal angle).

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.ParallelPiPiInteractionConstraint.__init__

(

ParallelPiPiInteractionConstraint

constr

)

Initializes a copy of the ParallelPiPiInteractionConstraint instance constr.

Parameters

constr

The ParallelPiPiInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.ParallelPiPiInteractionConstraint.__init__	(	float	min_v_dist = 3.0,
		float	max_v_dist = 5.5,
		float	max_h_dist = 2.8,
		float	max_ang = 30.0
	)

Constructs a ParallelPiPiInteractionConstraint functor with the specified constraints.

Parameters

min_v_dist	The minimum allowed distance of the two feature-positions orthogonal to the ring-planes.
max_v_dist	The maximum allowed distance of the two feature-positions orthogonal to the ring-planes.
max_h_dist	The maximum allowed distance of the feature-position along the their ring-planes.
max_ang	The maximum allowed angle deviation from 0° of the two ring-plane orientation vectors.

Member Function Documentation

getObjectID()

int CDPL.Pharm.ParallelPiPiInteractionConstraint.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ParallelPiPiInteractionConstraint 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 ParallelPiPiInteractionConstraint 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.

getMinVDistance()

float CDPL.Pharm.ParallelPiPiInteractionConstraint.getMinVDistance

(

)

Returns the currently configured minimum out-of-plane ring-center separation.

Returns

The minimum vertical distance.

getMaxVDistance()

float CDPL.Pharm.ParallelPiPiInteractionConstraint.getMaxVDistance

(

)

Returns the currently configured maximum out-of-plane ring-center separation.

Returns

The maximum vertical distance.

getMaxHDistance()

float CDPL.Pharm.ParallelPiPiInteractionConstraint.getMaxHDistance

(

)

Returns the currently configured maximum in-plane ring-center displacement.

Returns

The maximum horizontal distance.

getMaxAngle()

float CDPL.Pharm.ParallelPiPiInteractionConstraint.getMaxAngle

(

)

Returns the currently configured maximum deviation from a 0° angle between the two ring-plane normals.

Returns

The maximum angle deviation in degrees.

assign()

ParallelPiPiInteractionConstraint CDPL.Pharm.ParallelPiPiInteractionConstraint.assign

(

ParallelPiPiInteractionConstraint

constr

)

Replaces the current state of self with a copy of the state of the ParallelPiPiInteractionConstraint instance constr.

Parameters

constr

The ParallelPiPiInteractionConstraint instance to copy.

Returns

self

__call__()

bool CDPL.Pharm.ParallelPiPiInteractionConstraint.__call__	(	Feature	ftr1,
		Feature	ftr2
	)

Tests whether ftr1 and ftr2 satisfy the geometric parallel π-π criteria.

Parameters

ftr1	The first aromatic feature.
ftr2	The second aromatic feature.

Returns

True if the constraint is satisfied, and False otherwise.