UNDUPL (CCP4: Supported Program)
NAMEundupl - remove duplicates from Madnes data, after Absurd
SYNOPSISundupl hklin in.mtz hklout out.mtz
DESCRIPTIONThis program removes duplicate observations from Madnes data, after the data have been processed by Absurd and sorted. The problem which UNDUPL addresses arises in Madnes if the integration of a series of images is restarted. It is normal to reprocess some of the same images, to avoid losing the reflections which were unfinished and the end of the first run. Some reflections will then be measured in both runs, but they are NOT independent observations, since they come from the same images, and they need to be removed from the dataset.
Reflections are considered to be redundant if they have the same H, K, L, M/ISYM (symmetry number), and have less than a specified difference in the other columns. Limits for checking to override the defaults may be given as as the first line of command input, but the defaults will normally suffice.
RUNNING THE PROGRAMHKLIN: Input mtz file
HKLOUT: Output mtz file
AUTHORPhil Evans, MRC-LMB Cambridge.
# Use defaults (normal case) undupl hklin bsr2_sort hklout bsr2_sortu </dev/null # Send duplicates to file undupl hklin bsr2_sort hklout bsr2_sortu << EOF / duplicate.lis EOF