Xdsstat

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

• statistics (R-factors, misfits, unique reflections, correlation ...) for each frame. These lines end with " L" which may be used for "grepping" them from XDSSTAT.LP.
• R-factors as a function of frame number difference (R[math]\displaystyle{ _d }[/math] , see Diederichs K. (2006) Some aspects of quantitative analysis and correction of radiation damage. Acta Cryst D62, 96-101). These lines end with " DIFFERENCE" which may be used for "grepping" them from XDSSTAT.LP.

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.