Hi Pietro,<div><br></div><div>Could you try again without the space after the comma:</div><div><br></div><div>xray_data.calc_labels="FCalc,PHICalc"</div><div><br></div><div>Ralf<br><br><div class="gmail_quote">On Mon, Oct 10, 2011 at 7:05 AM, Pietro Roversi <span dir="ltr"><<a href="mailto:pietro.roversi@path.ox.ac.uk">pietro.roversi@path.ox.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear all,<br>
<br>
I am trying to run phenix.xtriage to compute Robs vs Rcalc for twinned data<br>
(from A. A. Lebedev, A. A. Vagin and G. N. Murshudov<br>
Intensity statistics in twinned crystals with examples from the PDB,<br>
Acta Crystallographica, D62, 83-95, (2006)<br>
<br>
My input:<br>
phenix.xtriage xray_data.file_name=$1.mtz xray_data.obs_labels="IMEAN, SIGIMEAN" xray_data.calc_labels="FCalc, PHICalc" xray_data.high_resolution=3.1 > phenix.xtriage.$$.log<br>
<br>
The FCalc, PHICalc columns (from CCP4-sfall) are in my mtzfile:<br>
<br>
1 ASC -27 27 0 100.00 0.7 10.4 52.72 2.60 H H<br>
2 NONE -90 90 0 100.00 0.7 34.2 52.72 2.60 H K<br>
3 NONE 0 15 0 100.00 5.7 5.7 52.72 2.60 H L<br>
4 NONE 0.0 19.0 0 100.00 9.50 9.50 52.72 2.60 I FreeR_flag<br>
5 NONE -244.3 13664.9 0 100.00 467.59 469.74 52.72 2.60 J IMEAN<br>
6 NONE 1.8 990.9 0 100.00 43.05 43.05 52.72 2.60 Q SIGIMEAN<br>
7 NONE 16.2 1157.9 0 100.00 173.14 173.14 52.72 2.60 F F<br>
8 NONE 1.7 51.3 0 100.00 12.91 12.91 52.72 2.60 Q SIGF<br>
9 NONE 0.7 7827.1 0 100.00 257.63 257.63 52.72 2.60 F FCalc<br>
10 NONE 0.0 360.0 0 100.00 180.24 180.24 52.72 2.60 P PHICalc<br>
<br>
and yet I get the error message:<br>
creamint:~/Projects/FactorI/Tetartohedral/P1/DataFiles> ~/Scripts/phenix_xtriage.csh AUTOMATIC_DEFAULT_free.klh_sfall1<br>
Running phenix.xtriage<br>
<br>
No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc<br>
<br>
Possible choices:<br>
AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:IMEAN,SIGIMEAN<br>
AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:F,SIGF<br>
<br>
Please use scaling.input.xray_data.calc_labels<br>
to specify an unambiguous substring of the target label.<br>
<br>
Sorry: No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc<br>
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</blockquote></div><br></div>