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Evalall: integrate shoe boxes

The second step in integrating data using "evalccd" is to integrate the shoe boxes that have been created using earlier. This is done using the "evalall" program.

Usage

The evalall program can be called as follows:

evalall [shoe box files or directory name] [options]

The "evalall" program will call evalccd for each of the specified shoe box files, or, if a directory is specified, for each shoe box file found in the specified directory. If no argument is given, all shoe box files in the current directory will be used.

The average shift for all reflections in a shoe box file is written to a small ".evc" file by the "evalccd" program. "evalall" reads this file, and if the shifts are significant, it will re-run the "evalccd" program with new initial shifts. If this happens a lot (the shifts will be shown on the screen), this indicates that the unit cell used for shoe box generation was not very accurate.

When all shoe box files are processed, the results will be merged into a single result file named "final.y", that can be analyzed using the nanny program.

Options

fixfinal: If this option is specified, a last run of evalccd will be performed with contour shifting disabled. This requires an accurate alignment and an accurate unit cell, but gives much better results in case of twinning or very weak data.
keepshift: A disadvantage of "fixfinal" is that it is impossible to use the final.y file it produces to refine the unit cell. If you think you might want to use postrefine and you want to specify the "fixfinal" option anyway, you can use the "keepshift" option as well to keep the one-before-last result of eval such that postrefine can be used anyway. This will use more disk space, but will not slow down the integration.

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