Xdsstat

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Revision as of 19:29, 7 February 2008 by Kay (talk | contribs) (Availability)

XDSSTAT is a home-brewn program that prints various statistics (that are not available from XDS itself) in the form of tables and images.

Usage

The program reads from a file written by CORRECT or XSCALE (default: XDS_ASCII.HKL).

As the output is long, it should be called as

xdsstat > XDSSTAT.LP

This will probably soon be changed to the XDS style.

The program may be called with two parameters which define the resolution range of data to be read:

xdsstat 20 3 > XDSSTAT.LP

Features

Tables

Images

The following quantities mapped onto the detector surface:

  • misfits.pck: outliers identified in CORRECT. Useful e.g. to identify ice rings.
  • rf.pck: R-factor
  • anom.pck: anomalous signal
  • scales.pck: scale factors between symmetry-related reflections
  • nobs.pck: observed reflections (not very interesting)
  • rlps.pck: reciprocal lorentz factor (not very interesting)

These images are in the .pck format and may be visualized by VIEW.

Availability

The binary program is at [1]; a statically linked version is [2]. I (Kay dot Diederichs at uni-konstanz dot de) appreciate feedback.

The source code is in Fortran90 and requires a Fortran90-compiled CCP4 library, so few people are currently in a position to compile and link the program. I might opensource it someday, but preferably as part of the XDS distribution.