Ralf

On Mon, Oct 10, 2011 at 7:05 AM, Pietro Roversi <pietro.roversi@path.ox.ac.uk> wrote:

Dear all,

I am trying to run phenix.xtriage to compute Robs vs Rcalc for twinned data
(from A. A. Lebedev, A. A. Vagin and G. N. Murshudov
Intensity statistics in twinned crystals with examples from the PDB,
Acta Crystallographica, D62, 83-95, (2006)

My input:
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

The FCalc, PHICalc columns (from CCP4-sfall) are in my mtzfile:

1 ASC -27 27 0 100.00 0.7 10.4 52.72 2.60 H H
2 NONE -90 90 0 100.00 0.7 34.2 52.72 2.60 H K
3 NONE 0 15 0 100.00 5.7 5.7 52.72 2.60 H L
4 NONE 0.0 19.0 0 100.00 9.50 9.50 52.72 2.60 I FreeR_flag
5 NONE -244.3 13664.9 0 100.00 467.59 469.74 52.72 2.60 J IMEAN
6 NONE 1.8 990.9 0 100.00 43.05 43.05 52.72 2.60 Q SIGIMEAN
7 NONE 16.2 1157.9 0 100.00 173.14 173.14 52.72 2.60 F F
8 NONE 1.7 51.3 0 100.00 12.91 12.91 52.72 2.60 Q SIGF
9 NONE 0.7 7827.1 0 100.00 257.63 257.63 52.72 2.60 F FCalc
10 NONE 0.0 360.0 0 100.00 180.24 180.24 52.72 2.60 P PHICalc

and yet I get the error message:
creamint:~/Projects/FactorI/Tetartohedral/P1/DataFiles> ~/Scripts/phenix_xtriage.csh AUTOMATIC_DEFAULT_free.klh_sfall1
Running phenix.xtriage

No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc

Possible choices:
AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:IMEAN,SIGIMEAN
AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:F,SIGF

Please use scaling.input.xray_data.calc_labels
to specify an unambiguous substring of the target label.

Sorry: No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc
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