Hi folks When I run hkl2map for SAD data using unmerged .sca files produced by Aimless, I am invariably bugged by the fact that merged .sca files (from Aimless) have the unit cell in the first few lines, but the unmerged files don't - so I have to either type in the cell dimensions or (usually) read in the merged file to get the cell dimensions then read in the unmerged file to get the data that SHELXC really wants.
So I'm wondering - what's the reasoning behind including the cell dimensions in the merged file and omitting them in the unmerged file? Would it break anything if the cell dimensions were included in the unmerged file? Harry -- ** note change of address ** Dr Harry Powell, MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH Chairman of European Crystallographic Association SIG9 (Crystallographic Computing)
