This modifier calculates the spatial correlation function between two particle properties.
OVITO uses a fast Fourier transformation (FFT) to compute the convolution. It then computes a radial average in reciprocal and real space. This gives the correlation function up to half of the cell size. The modifier can additionally compute the short-ranged part of the correlation function from a direct summation over neighbors.
For example, when both particle properties (P_{1} and P_{2}) are constant and unity, the modifier returns the pair distribution function. The reciprocal space representation is then the structure factor.
First particle property for which to compute the correlation, P_{1}.
Second particle property for which to compute the correlation, P_{2}. If both particle properties are identical, the modifier computes the autocorrelation.
This property sets the approximate size of the FFT grid cell. The actual size is determined by the distance of the cell faces which must contain an integer number of grid cells.
This property controls whether nonperiodic directions have a Hann window applied to them. Applying a window function is necessary to remove spurios oscillations and power-law scaling of the (implicit) rectangular window of the nonperiodic domain.
If enabled, the real-space correlation plot will show the result of a direct calculation of the correlation function, obtaining by summing over neighbors. This short-ranged part of the correlation function is displayed as a red line.
This property determines the cutoff of the direct calculation of the real-space correlation function.
This property sets the number of bins for the direct calculation of the real-space correlation function.
If set to "by covariance" for the real-space correlation, the correlation function is normalized to approach unity at small distances and zero at large distances, i.e. the plot shows (C(r)-〈P_{1}〉〈P_{2}〉)/(〈P_{1}P_{2}〉-〈P_{1}〉〈P_{2}〉) rather than the unnormalized C(r). If set to "by RDF" for the real-space correlation, the correlation function is divided by the radial distribution function. If activated for the reciprocal-space correlation function, the plot shows C(q)/〈P_{1}P_{2}〉 rather than the unnormalized C(q).
This code for this modifier has been contributed to OVITO by Lars Pastewka.