.. such a reflection list can be easily transformed into a diffraction pattern by convolution with the resolution function of a neutron diffractometer.

- Simple resolution functions can be easily generated with the help of the programs
*gauss*and*lorentz*. Any other numerical resolution function, e.g. from a measurement or simulation can be used. - Use program
*convolute*for doing the convolution. Here is an example command:*convolute 6 8 results/mcdiff.out 1 2 resultshb/resolution.dat*... this gives magnetic pattern such as shown in fig. 11 - Usually the convolution needs to be done to compare to experimental
data and needs only to be evaluated at the experimental data points, for
example the measured scattering angle values . This can be
done by adding a data file to the command,
*convolute 6 8 results/mcdiff.out 1 2 resultshb/resolution.dat 1 2 datafile.dat*. In our example the data file contains the experimental data in columns 1 (angle) and columns 2 (Intensity). - If needed the resolution function can be stretched using stretching
values given in a separate column of the data file - the command is then
*convolute 6 8 results/mcdiff.out 1 2 resultshb/resolution.dat 1 2 datafile.dat 13*(in this example the stretching factor is taken from column 13 of the datafile. - Generating of the stretching factor: the stretching factor
may be generated by program
*uvw2fwhm*from the scattering angle values and the parameters U,V and W (as in*FullProf*.

Martin Rotter 2017-01-10