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Xscale: Difference between revisions
→Simple and advanced usage
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[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xscale_parameters.html XSCALE] is the stand-alone scaling program of the XDS suite. It scales reflection files (typically called XDS_ASCII.HKL) produced by XDS. Since the CORRECT step of XDS ''already scales'' an individual dataset, XSCALE is only ''needed'' if several datasets should be scaled relative to another. However, it does not deterioriate (over-fit) a dataset if it is "scaled again" in XSCALE, since the supporting points of the scalefactors are at the same positions in detector and batch space. | [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xscale_parameters.html XSCALE] is the stand-alone scaling program of the XDS suite. It scales reflection files (typically called XDS_ASCII.HKL) produced by XDS. Since the CORRECT step of XDS ''already scales'' an individual dataset, XSCALE is only ''needed'' if several datasets should be scaled relative to another. However, it does not deterioriate (over-fit) a dataset if it is "scaled again" in XSCALE, since the supporting points of the scalefactors are at the same positions in detector and batch space. | ||
One advantage of using XSCALE for a single dataset is that the user can specify the limits of the resolution shells. Another is that zero-dose extrapolation can be done. | One advantage of using XSCALE for a single dataset is that the user can specify the number and limits of the resolution shells. Another is that zero-dose extrapolation can be done. | ||
At the XDS website, there is a short and a long commented example of [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/INPUT_templates/XSCALE.INP XSCALE.INP] | At the XDS website, there is a short and a long commented example of [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/INPUT_templates/XSCALE.INP XSCALE.INP] | ||