AutoCorrelation3DVectorCalculator.
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#include <AutoCorrelation3DVectorCalculator.hpp>
template<typename T>
class CDPL::Descr::AutoCorrelation3DVectorCalculator< T >
AutoCorrelation3DVectorCalculator.
◆ 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]).
◆ AutoCorrelation3DVectorCalculator()
Constructs the AutoCorrelation3DVectorCalculator
instance.
◆ 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 autocorrelation vector 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 autocorrelation vector 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 autocorrelation 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.
◆ calculate()
template<typename T >
template<typename Iter , typename Vec >
Calculates the RDF code of an entity sequence.
The elements of the returned vector correspond to the values of the 3D autocorrelation function for the different interval centers. The total number of calculated vector elements is given by the specified number of incrementation steps (see setNumSteps()).
- Parameters
-
beg | An iterator pointing to the beginning of the entity sequence. |
end | An iterator pointing one past the end of the entity sequence. |
vec | The calculated 3D autocorrelation vector. |
The documentation for this class was generated from the following file: