XSCALE ISOCLUSTER: Difference between revisions

XSCALE ISOCLUSTER (view source)

Revision as of 20:41, 6 July 2018

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 The help output (obtained by using the <code>-h</code> option) is
 <pre>
-xscale_isocluster KD 2016-12-20. -h option shows options
+Academic use only; no redistribution. Expires 2019-07-31
-Academic use only; no redistribution. Expires 2017-12-31
+usage: xscale_isocluster -dmin <lowres> -dmax <highres> -nbin <nbin> -mode <1 or 2> -dim <dim> -clu <#> -cen <#,#,#,...> -<aAisw> XSCALE_FILE_NAME
-usage: xscale_isocluster -dmin <lowres> -dmax <highres> -nbin <nbin> -mode <1 or 2> -dim <dim> -clu <#> -cen <#,#,#,...> -<aiw> XSCALE_FILE
+dmax, dmin and nbin (default 1) have the usual meanings. The default
-dmax, dmin (default from file) and nbin (default 10) have the usual meanings.
+  of dmax, dmin is the common resolution range of all datasets in XSCALE_FILE.
 mode can be 1 (equal volumes of resolution shells) or 2 (increasing volumes; default).
 dim is number of dimensions (default 3).
-clu (by default automatically) is number of clusters.
+clu (by default 1) is number of clusters.
 cen (by default automatically) is a set of cluster centers (up to 9) specified by their ISET.
 cen must be specified after clu, and the number of values given must match clu.
-   -a: base calculations on anomalous (instead of isomorphous) signal
+ -a: use anomalous (instead of isomorphous) signal only (unsuitable for partial datasets)
-   -i: write pseudo-PDB files to visualize clusters
+ -A: account for anomalous signal by separating I+ and I- (suitable for partial datasets)
-   -w: no weighting of intensities with their sigmas
+ -i: write individual pseudo-PDB files to visualize clusters
+ -s: scale (default 1) for WEIGHT=1/cos(scale*angle) values written to XSCALE.*.INP file(s)
+ -w: no weighting of intensities with their sigmas
+The XSCALE.?.INP output files have angles [deg] w.r.t. cluster centers
 </pre>