Output format

The output of the computation is stored in an hdf5 file that is called signal.h5 by default. Unless deliberately disabled in the input config xml file, it contains the following entries:

meta: the metadata of this computation meta/config: the config file (usually scatter.xml) used for this computation meta/database: the database used for this computation meta/rawconfig: unknown

qvectors: a list of [qx, qy, qz] coordinates that were used for the computation. This list does probably not include the q-vectors generated by the program when the users asks for orientational averaging.

The following four datasets are all stored as complex numbers, for each the real and the imaginary part are stored in one dimension of the arrays. The information contained in them does not necessarily make sense from a scatterer’s point of view, one has to choose which dataset to evaluate based on the settings chosen in the scatter.xml file. The quantities are not normalized.

fqt is the time-dependent output signal and would for example be the place to look for the intermediate scattering function.

fq is the time-average of fqt, which contains the diffraction pattern of the sample.

fq2 is the absolute value squared of fq, interesting for the elastic structure factor.

fq0 is the value of fqt at time equal to zero, useful for the normalization of the intermediate scattering function (fqt contains this value as well though).