XDS.INP

XDS.INP is a user-provided file that is read by XDS. Each line consists of one or more <keyword>=<parameter(s)> pairs.

What can go wrong with this file?

The most important pitfalls are: a) Its lines are at most 80 characters long (FIXME: what happens if they are longer: truncation or warning?). This happens most often with the NAME_TEMPLATE_OF_DATA_FRAMES keyword line, because the directory path with the frames may be long. b) Error due to omitting the "=" directly after the keyword (i.e. having the intervening blank). c) There may be decoding errors in the parameter which may lead to obscure error messages. E.g., try to provide only one cell parameter instead of six!

The most important keywords to get data reduction running

These keywords have no default parameters and must be given with the correct values: JOB

ORGX ORGY

DETECTOR_DISTANCE

X-RAY_WAVELENGTH

NAME_TEMPLATE_OF_DATA_FRAMES

DATA_RANGE

DETECTOR NX NY QX QY - see http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#Table%20of%20supported%20detectors

Keywords which influence the success, outcome and quality of data reduction

REFINE(IDXREF)

REFINE(INTEGRATE)

REFINE(CORRECT)

Keywords whose default parameters are rarely changed

Written by --Kay 14:44, 8 November 2007 (CET)