Diffraction data files

Many of the data files treated using CCSL routines will be the results of diffraction experiments which depend both on the diffraction geometry, UB matrix, wavelength etc. and on sample environment parameters such as the temperature and magnetic field. If these parameters can be extracted from the raw data when it is initially processed, they may be written in the form of a header on the resulting data files. Each line in the header starts with a hash (#), followed by a word to identify the parameters on the rest of the line. Subsequent processing programs may either recognise the word and use the parameters, or write them unchanged on the output file. The information in the headers allows data sets collected with different wavelengths, applied fields etc. to be refined together using the multi-souce options for structure factor least-squares.