CDPL.Pharm.HBondingInteractionConstraint Class Reference

HBondingInteractionConstraint. More...

Inheritance diagram for CDPL.Pharm.HBondingInteractionConstraint:

Public Member Functions
None	__init__ (HBondingInteractionConstraint constr)
	Initializes a copy of the HBondingInteractionConstraint instance constr. More...
None	__init__ (bool don_acc, float min_len=1.2, float max_len=1.2, float min_ahd_ang=130.0, float max_acc_ang=85.0)
	Constructs a HBondingInteractionConstraint functor with the specified constraints. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getMinLength ()
float	getMaxLength ()
float	getMinAHDAngle ()
float	getMaxAcceptorAngle ()
HBondingInteractionConstraint	assign (HBondingInteractionConstraint constr)
	Replaces the current state of self with a copy of the state of the HBondingInteractionConstraint instance constr. More...
bool	__call__ (Feature ftr1, Feature ftr2)

Static Public Attributes
float	DEF_MIN_HB_LENGTH = 1.2
float	DEF_MAX_HB_LENGTH = 2.8
float	DEF_MIN_AHD_ANGLE = 130.0
float	DEF_MAX_ACC_ANGLE = 85.0

Properties
	objectID = property(getObjectID)
	minLength = property(getMinLength)
	maxLength = property(getMaxLength)
	minAHDAngle = property(getMinAHDAngle)
	maxAcceptorAngle = property(getMaxAcceptorAngle)

Detailed Description

HBondingInteractionConstraint.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.HBondingInteractionConstraint.__init__

(

HBondingInteractionConstraint

constr

)

Initializes a copy of the HBondingInteractionConstraint instance constr.

Parameters

constr

The HBondingInteractionConstraint instance to copy.

__init__() [2/2]

None CDPL.Pharm.HBondingInteractionConstraint.__init__	(	bool	don_acc,
		float	min_len = 1.2,
		float	max_len = 1.2,
		float	min_ahd_ang = 130.0,
		float	max_acc_ang = 85.0
	)

Constructs a HBondingInteractionConstraint functor with the specified constraints.

Parameters

don_acc	True if the first feature argument represents the donor- and the second one the acceptor-feature, and False otherwise.
min_len	The minimum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
max_len	The maximum allowed length of the H-bond (distance between the hydrogen-atom and acceptor-feature).
min_ahd_ang	The minimum allowed angle between the acceptor-feature, hydrogen-atom and donor-feature.
max_acc_ang	The maximum allowed angle between the H-bond direction and the acceptor-feature vector.

Member Function Documentation

getObjectID()

int CDPL.Pharm.HBondingInteractionConstraint.getObjectID

(

)

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

Different Python HBondingInteractionConstraint 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 HBondingInteractionConstraint 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.

getMinLength()

float CDPL.Pharm.HBondingInteractionConstraint.getMinLength

(

)

Returns

getMaxLength()

float CDPL.Pharm.HBondingInteractionConstraint.getMaxLength

(

)

Returns

getMinAHDAngle()

float CDPL.Pharm.HBondingInteractionConstraint.getMinAHDAngle

(

)

Returns

getMaxAcceptorAngle()

float CDPL.Pharm.HBondingInteractionConstraint.getMaxAcceptorAngle

(

)

Returns

assign()

HBondingInteractionConstraint CDPL.Pharm.HBondingInteractionConstraint.assign

(

HBondingInteractionConstraint

constr

)

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

Parameters

constr

The HBondingInteractionConstraint instance to copy.

Returns

self

__call__()

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

Parameters

ftr1
ftr2

Returns