XDS.INP: Difference between revisions
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== Keywords which influence the success, outcome and quality of data reduction == | == Keywords which influence the success, outcome and quality of data reduction == | ||
REFINE(IDXREF) | REFINE(IDXREF) - The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but '''only if''' COLSPOT has seen '''all''' (or rather, a significant fraction of the) frames. If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS) | ||
REFINE(INTEGRATE) | REFINE(INTEGRATE) - The defaults (REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL) could be modified by omitting DISTANCE, because one should assume that the distance is constant. Furthermore, by fixing the distance one can better see from the results of the refinement whether the cell parameters are stable, or whether they change due to radiation damage. | ||
REFINE(CORRECT) | REFINE(CORRECT)- The defaults (REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK | ||
MINIMUM_ZETA - see separate entry [[MINIMUM_ZETA]] | |||
== Keywords whose default parameters are rarely changed == | == Keywords whose default parameters are rarely changed == | ||
Revision as of 15:45, 8 November 2007
XDS.INP is a user-provided file that is read by XDS. Each line consists of one or more <keyword>=<parameter(s)> pairs.
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) - The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but only if COLSPOT has seen all (or rather, a significant fraction of the) frames. If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS)
REFINE(INTEGRATE) - The defaults (REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL) could be modified by omitting DISTANCE, because one should assume that the distance is constant. Furthermore, by fixing the distance one can better see from the results of the refinement whether the cell parameters are stable, or whether they change due to radiation damage.
REFINE(CORRECT)- The defaults (REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK
MINIMUM_ZETA - see separate entry MINIMUM_ZETA
Keywords whose default parameters are rarely changed
What can go wrong with this file?
The most important pitfalls are:
a) Lines may have at most 80 characters (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 path to the directory 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., see what happens if you provide only one cell parameter instead of six!
Written by --Kay 14:44, 8 November 2007 (CET)