RDFCodeCalculator.
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#include <RDFCodeCalculator.hpp>
template<typename T>
class CDPL::Descr::RDFCodeCalculator< T >
RDFCodeCalculator.
- See also
- [CITB, HBMD]
◆ EntityType
◆ EntityPairWeightFunction
Type of the generic functor class used to store a user-defined entity pair weight function.
The specified function (or function object) is required to take the two entitys (as a const
reference to EntityType
) as its arguments and return the weight of the entity pair as a floating-point value of type double
(see [FUNWRP]).
◆ Entity3DCoordinatesFunction
Type of the generic functor class used to store a user-defined entity 3D coordinates function.
The provided specified function (or function object) is required to take the entity (as a const
reference to EntityType
) as its argument and return the coordinates of the entity as a const
reference to Math::Vector3D (see [FUNWRP]).
◆ RDFCodeCalculator()
Constructs the RDFCodeCalculator
instance.
◆ setSmoothingFactor()
Allows to specify the smoothing factor used in the calculation of entity pair RDF contributions.
- Parameters
-
factor | The smoothing factor. |
- Note
- The default value of the smoothing factor is 1.0.
◆ getSmoothingFactor()
Returns the smoothing factor used in the calculation of entity pair RDF contributions.
- Returns
- The applied smoothing factor.
◆ setScalingFactor()
Allows to specify the scaling factor for the RDF code elements.
- Parameters
-
factor | The scaling factor. |
- Note
- The default scaling factor is 1.0.
◆ getScalingFactor()
Returns the scaling factor applied to the RDF code elements.
- Returns
- The applied scaling factor.
◆ setStartRadius()
Sets the starting value of the radius.
- Parameters
-
start_radius | The starting value of the radius. |
- Note
- The default starting radius is 0.0Å.
◆ getStartRadius()
Returns the starting value of the radius.
- Returns
- The current radius starting value.
◆ setRadiusIncrement()
Sets the radius step size between successive RDF code elements.
- Parameters
-
radius_inc | The radius step size. |
- Note
- The default radius step size is 0.1Å.
◆ getRadiusIncrement()
Returns the radius step size between successive RDF code elements.
- Returns
- The applied radius step size.
◆ setNumSteps()
Sets the number of desired radius incrementation steps.
The number of performed radius incrementation steps defines the size of the calculated RDF code vector which is equal to the number of steps plus 1.
- Parameters
-
num_steps | The number of radius incrementation steps. |
- Note
- The default number of steps is 99.
◆ getNumSteps()
Returns the number of performed radius incrementation steps.
- Returns
- The number of performed radius incrementation steps.
◆ setEntityPairWeightFunction()
Allows to specify a custom entity pair weight function.
- Parameters
-
- Note
- The default entity pair weight function returns the value 1.
◆ setEntity3DCoordinatesFunction()
Allows to specify the entity 3D coordinates function.
- Parameters
-
- Note
- The coordinates function must be specified before calling calculate(), otherwise a zero distance for each entity pair will be used for the calculation.
◆ enableDistanceToIntervalCenterRounding()
Allows to specify whether entity pair distances should be rounded to the nearest radius interval center.
- Parameters
-
enable | true if pair distances should be rounded, and false otherwise. |
- Note
- The default setting is not to round the entity pair distances.
◆ distanceToIntervalsCenterRoundingEnabled()
Tells whether entity pair distances get rounded to the nearest radius interval centers.
- Returns
true
if pair distances get rounded, and false
otherwise.
◆ calculate()
template<typename T >
template<typename Iter , typename Vec >
Calculates the RDF code of an entity sequence.
The elements of the returned RDF code vector correspond to the values of the radial distribution function at different radii. The first element provides the RDF value at the start radius (see setStartRadius()) which gets incremented by the radius step size (see setRadiusIncrement()) for each successive element. The total number of calculated RDF values (corresponds to the RDF code vector's length) is given by the specified number of incrementation steps (see setNumSteps()) plus 1.
- Parameters
-
beg | An iterator pointing to the beginning of the entity sequence. |
end | An iterator pointing one past the end of the entity sequence. |
rdf_code | The calculated RDF code vector. |
The documentation for this class was generated from the following file: