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.