[phenixbb] xtriage reindexing suggestions

Todd Jason Green tgreen at uab.edu
Fri Mar 21 15:14:49 PDT 2014

Hello all-

I am trying to merge a few partial Se datasets. I am certain that I will have to reindex one or more to make sure that + and - reflections are not jumbled up. Can someone confirm that xtriage take this into account in suggesting to reindex one dataset in relation to a reference dataset? ie. does it use something like maximizing the anomalous signal in suggesting whether or not reindexing is necessary? I think the below suggests as much but I wanted confirmation:

Automatic re-indexing
For each data set supplied (other than the first data set given), all possible re-indexing matrices are derived as described by Grosse-Kunstleve et al. (2005). Each data set isautomatically re-indexed using the matrix that maximizes the correlation of amplitudes

Have a good weekend.

My Example:
Reference analyses
   The following reindexing operators have been found:

| Operator | Correlation | matches (%) | choice |
| -k,h,l   | 0.874       | 70.1        |  <---  |
| h,k,l    | 0.032       | 76.7        |        |

If the data is reindexed with operator (-k,h,l), the correlation of
the intensities to the reference data is maximized.
This can be done for instance with:
  phenix.reflection_file_converter sx205b_anom.sca --change_of_basis="-k,h,l" <output_options>
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