Monday 13 July 2015

More output: how much is too much?

Request of additional output from xia2 e.g. in the indexing table:

------------------- Autoindexing SWEEP1 --------------------
All possible indexing solutions:
oP   6.39  10.59  12.80  90.00  90.00  90.00
mP   6.39  12.80  10.59  90.00  89.99  90.00
aP   6.39  10.59  12.80  90.00  90.00  89.99
Indexing solution:

oP   6.39  10.59  12.80  90.00  90.00  90.00

adding the R.M.S.D., metric penalty etc. from for example dials.index.  This will however make for more "junk" in the output and will also depend on the package being run underneath. Also requested was number of spots indexed vs. total number of spots. This will make for more information in the output which could make it cluttered and will also have the potential to "break" other software which uses this.

Thoughts anyone?

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