CDPL.Pharm.OrthogonalPiPiInteractionConstraint Class Reference

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

Inheritance diagram for CDPL.Pharm.OrthogonalPiPiInteractionConstraint:

Public Member Functions
None	__init__ (OrthogonalPiPiInteractionConstraint constr)
	Initializes a copy of the OrthogonalPiPiInteractionConstraint instance constr. More...
None	__init__ (float min_h_dist=4.0, float max_h_dist=6.0, float max_v_dist=1.4, float max_ang=30.0)
	Constructs a OrthogonalPiPiInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinHDistance ()
	Returns the currently configured minimum horizontal ring-center separation. More...
float	getMaxHDistance ()
	Returns the currently configured maximum horizontal ring-center separation. More...
float	getMaxVDistance ()
	Returns the currently configured maximum vertical ring-center separation. More...
float	getMaxAngle ()
	Returns the currently configured maximum deviation from a 90° angle between the two ring-plane normals. More...
OrthogonalPiPiInteractionConstraint	assign (OrthogonalPiPiInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the OrthogonalPiPiInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)
	Tests whether ftr1 and ftr2 satisfy the geometric orthogonal π-π criteria. More...

Static Public Attributes
float	DEF_MIN_H_DISTANCE = 4.0
	Default minimum horizontal (in-plane) ring-center separation in Ångstrom.
float	DEF_MAX_H_DISTANCE = 6.0
	Default maximum horizontal (in-plane) ring-center separation in Ångstrom.
float	DEF_MAX_V_DISTANCE = 1.4
	Default maximum vertical (out-of-plane) ring-center separation in Ångstrom.
float	DEF_MAX_ANGLE = 30.0
	Default maximum angle deviation from 90° of the two ring-plane normals in degrees.

Properties
	objectID = property(getObjectID)
	minHDistance = property(getMinHDistance)
	maxHDistance = property(getMaxHDistance)
	maxVDistance = property(getMaxVDistance)
	maxAngle = property(getMaxAngle)

Detailed Description

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

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.OrthogonalPiPiInteractionConstraint.__init__

(

OrthogonalPiPiInteractionConstraint

constr

)

Initializes a copy of the OrthogonalPiPiInteractionConstraint instance constr.

Parameters

constr

The OrthogonalPiPiInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.OrthogonalPiPiInteractionConstraint.__init__	(	float	min_h_dist = 4.0,
		float	max_h_dist = 6.0,
		float	max_v_dist = 1.4,
		float	max_ang = 30.0
	)

Constructs a OrthogonalPiPiInteractionConstraint functor with the specified constraints.

Parameters

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.

Member Function Documentation

getObjectID()

int CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getObjectID

(

)

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

(

)

Returns the currently configured minimum horizontal ring-center separation.

Returns

The minimum horizontal distance.

getMaxHDistance()

float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxHDistance

(

)

Returns the currently configured maximum horizontal ring-center separation.

Returns

The maximum horizontal distance.

getMaxVDistance()

float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxVDistance

(

)

Returns the currently configured maximum vertical ring-center separation.

Returns

The maximum vertical distance.

getMaxAngle()

float CDPL.Pharm.OrthogonalPiPiInteractionConstraint.getMaxAngle

(

)

Returns the currently configured maximum deviation from a 90° angle between the two ring-plane normals.

Returns

The maximum angle deviation in degrees.

assign()

OrthogonalPiPiInteractionConstraint CDPL.Pharm.OrthogonalPiPiInteractionConstraint.assign

(

OrthogonalPiPiInteractionConstraint

constr

)

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

Parameters

constr

The OrthogonalPiPiInteractionConstraint instance to copy.

Returns

self

__call__()

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

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

Parameters

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

Returns

True if the constraint is satisfied, and False otherwise.