CDPL.Pharm.HBondingInteractionScore Class Reference

HBondingInteractionScore. More...

Inheritance diagram for CDPL.Pharm.HBondingInteractionScore:

Public Member Functions
None	__init__ (HBondingInteractionScore score)
	Initializes a copy of the HBondingInteractionScore instance score. More...
None	__init__ (bool don_acc, float min_len=1.2, float max_len=2.8, float min_ahd_ang=150.0, float max_acc_ang=75.0)
	Constructs a HBondingInteractionScore functor with the specified constraints. More...
None	setDistanceScoringFunction (DoubleDoubleFunctor func)
None	setAcceptorAngleScoringFunction (DoubleDoubleFunctor func)
None	setAHDAngleScoringFunction (DoubleDoubleFunctor func)
float	getMinLength ()
float	getMaxLength ()
float	getMinAHDAngle ()
float	getMaxAcceptorAngle ()
HBondingInteractionScore	assign (HBondingInteractionScore constr)
	Replaces the current state of self with a copy of the state of the HBondingInteractionScore instance constr. More...
Public Member Functions inherited from CDPL.Pharm.FeatureInteractionScore
None	__init__ ()
	Initializes the FeatureInteractionScore instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	__call__ (Feature arg2, Feature self)
float	__call__ (Math.Vector3D arg2, Feature self)

Static Public Attributes
float	DEF_MIN_HB_LENGTH = 1.2
float	DEF_MAX_HB_LENGTH = 2.8
float	DEF_MIN_AHD_ANGLE = 150.0
float	DEF_MAX_ACC_ANGLE = 75.0

Properties
	minLength = property(getMinLength)
	maxLength = property(getMaxLength)
	minAHDAngle = property(getMinAHDAngle)
	maxAcceptorAngle = property(getMaxAcceptorAngle)
Properties inherited from CDPL.Pharm.FeatureInteractionScore
	objectID = property(getObjectID)

Detailed Description

HBondingInteractionScore.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Pharm.HBondingInteractionScore.__init__

(

HBondingInteractionScore

score

)

Initializes a copy of the HBondingInteractionScore instance score.

Parameters

score

The HBondingInteractionScore instance to copy.

__init__() [2/2]

None CDPL.Pharm.HBondingInteractionScore.__init__	(	bool	don_acc,
		float	min_len = 1.2,
		float	max_len = 2.8,
		float	min_ahd_ang = 150.0,
		float	max_acc_ang = 75.0
	)

Constructs a HBondingInteractionScore 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

setDistanceScoringFunction()

None CDPL.Pharm.HBondingInteractionScore.setDistanceScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

setAcceptorAngleScoringFunction()

None CDPL.Pharm.HBondingInteractionScore.setAcceptorAngleScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

setAHDAngleScoringFunction()

None CDPL.Pharm.HBondingInteractionScore.setAHDAngleScoringFunction

(

DoubleDoubleFunctor

func

)

Parameters

func

getMinLength()

float CDPL.Pharm.HBondingInteractionScore.getMinLength

(

)

Returns

getMaxLength()

float CDPL.Pharm.HBondingInteractionScore.getMaxLength

(

)

Returns

getMinAHDAngle()

float CDPL.Pharm.HBondingInteractionScore.getMinAHDAngle

(

)

Returns

getMaxAcceptorAngle()

float CDPL.Pharm.HBondingInteractionScore.getMaxAcceptorAngle

(

)

Returns

assign()

HBondingInteractionScore CDPL.Pharm.HBondingInteractionScore.assign

(

HBondingInteractionScore

constr

)

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

Parameters

constr

The HBondingInteractionScore instance to copy.

Returns

self