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
