CDPL.Descr.AtomRDFCodeCalculator Class Reference

RDFCodeCalculator implementation for the calculation of atom-centered radial distribution function (RDF) codes of chemical structures. More...

Inheritance diagram for CDPL.Descr.AtomRDFCodeCalculator:

Public Member Functions
None	__init__ ()
	Constructs the AtomRDFCodeCalculator instance.
None	__init__ (AtomRDFCodeCalculator calc)
	Initializes a copy of the AtomRDFCodeCalculator instance calc. More...
None	__init__ (Chem.AtomContainer cntnr, Math.DVector rdf_code)
	Constructs the AtomRDFCodeCalculator instance and calculates the RDF code of the atoms provided by cntnr. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AtomRDFCodeCalculator	assign (AtomRDFCodeCalculator calc)
	Replaces the current state of self with a copy of the state of the AtomRDFCodeCalculator instance calc. More...
None	setEntityPairWeightFunction (Chem.DoubleAtom2Functor func)
None	setEntity3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func)
None	setNumSteps (int num_steps)
int	getNumSteps ()
None	setRadiusIncrement (float radius_inc)
float	getRadiusIncrement ()
None	setStartRadius (float start_radius)
float	getStartRadius ()
None	setSmoothingFactor (float factor)
float	getSmoothingFactor ()
None	setScalingFactor (float factor)
float	getScalingFactor ()
None	enableDistanceToIntervalCenterRounding (bool enable)
bool	distanceToIntervalsCenterRoundingEnabled ()
None	calculate (Chem.AtomContainer cntnr, Math.DVector rdf_code)
	Calculates the RDF code of the atoms provided by cntnr. More...

Properties
	objectID = property(getObjectID)
	distanceToIntervalCenterRounding = property(distanceToIntervalsCenterRoundingEnabled, enableDistanceToIntervalCenterRounding)
	smoothingFactor = property(getSmoothingFactor, setSmoothingFactor)
	scalingFactor = property(getScalingFactor, setScalingFactor)
	startRadius = property(getStartRadius, setStartRadius)
	radiusIncrement = property(getRadiusIncrement, setRadiusIncrement)
	numSteps = property(getNumSteps, setNumSteps)

Detailed Description

RDFCodeCalculator implementation for the calculation of atom-centered radial distribution function (RDF) codes of chemical structures.

AtomRDFCodeCalculator is a specialization of RDFCodeCalculator for entities of type Chem.Atom. The atom 3D coordinates accessor function is preset to Chem.get3DCoordinates() and the entity-pair weight function as well as any other RDF calculation parameters can be configured via the inherited setter methods of the base class.

See also

[CITB, HBMD]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.AtomRDFCodeCalculator.__init__

(

AtomRDFCodeCalculator

calc

)

Initializes a copy of the AtomRDFCodeCalculator instance calc.

Parameters

calc	The AtomRDFCodeCalculator instance to copy.

__init__() [2/2]

None CDPL.Descr.AtomRDFCodeCalculator.__init__	(	Chem.AtomContainer	cntnr,
		Math.DVector	rdf_code
	)

Constructs the AtomRDFCodeCalculator instance and calculates the RDF code of the atoms provided by cntnr.

The calculated RDF code is stored in the vector rdf_code.

Parameters

cntnr	The container with the atoms for which to calculate the RDF code.
rdf_code	The vector where to store the calculated RDF code.

Member Function Documentation

getObjectID()

int CDPL.Descr.AtomRDFCodeCalculator.getObjectID

(

)

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

Different Python AtomRDFCodeCalculator 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 AtomRDFCodeCalculator 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.

assign()

AtomRDFCodeCalculator CDPL.Descr.AtomRDFCodeCalculator.assign

(

AtomRDFCodeCalculator

calc

)

Replaces the current state of self with a copy of the state of the AtomRDFCodeCalculator instance calc.

Parameters

calc	The AtomRDFCodeCalculator instance to copy.

Returns

self

setEntityPairWeightFunction()

None CDPL.Descr.AtomRDFCodeCalculator.setEntityPairWeightFunction

(

Chem.DoubleAtom2Functor

func

)

Parameters

func

setEntity3DCoordinatesFunction()

None CDPL.Descr.AtomRDFCodeCalculator.setEntity3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

Parameters

func

setNumSteps()

None CDPL.Descr.AtomRDFCodeCalculator.setNumSteps

(

int

num_steps

)

Parameters

num_steps

getNumSteps()

int CDPL.Descr.AtomRDFCodeCalculator.getNumSteps

(

)

Returns

setRadiusIncrement()

None CDPL.Descr.AtomRDFCodeCalculator.setRadiusIncrement

(

float

radius_inc

)

Parameters

radius_inc

getRadiusIncrement()

float CDPL.Descr.AtomRDFCodeCalculator.getRadiusIncrement

(

)

Returns

setStartRadius()

None CDPL.Descr.AtomRDFCodeCalculator.setStartRadius

(

float

start_radius

)

Parameters

start_radius

getStartRadius()

float CDPL.Descr.AtomRDFCodeCalculator.getStartRadius

(

)

Returns

setSmoothingFactor()

None CDPL.Descr.AtomRDFCodeCalculator.setSmoothingFactor

(

float

factor

)

Parameters

factor

getSmoothingFactor()

float CDPL.Descr.AtomRDFCodeCalculator.getSmoothingFactor

(

)

Returns

setScalingFactor()

None CDPL.Descr.AtomRDFCodeCalculator.setScalingFactor

(

float

factor

)

Parameters

factor

getScalingFactor()

float CDPL.Descr.AtomRDFCodeCalculator.getScalingFactor

(

)

Returns

enableDistanceToIntervalCenterRounding()

None CDPL.Descr.AtomRDFCodeCalculator.enableDistanceToIntervalCenterRounding

(

bool

enable

)

Parameters

enable

distanceToIntervalsCenterRoundingEnabled()

bool CDPL.Descr.AtomRDFCodeCalculator.distanceToIntervalsCenterRoundingEnabled

(

)

Returns

calculate()

None CDPL.Descr.AtomRDFCodeCalculator.calculate	(	Chem.AtomContainer	cntnr,
		Math.DVector	rdf_code
	)

Calculates the RDF code of the atoms provided by cntnr.

The calculated RDF code is stored in the vector rdf_code.

Parameters

cntnr	The container with the atoms for which to calculate the RDF code.
rdf_code	The vector where to store the calculated RDF code.