[phenixbb] Computing Robs vs Rcalc for twinned data with xtriage

[Ralf Grosse-Kunstleve]

Hi Pietro,

Could you try again without the space after the comma:

xray_data.calc_labels="FCalc,PHICalc"

Ralf

On Mon, Oct 10, 2011 at 7:05 AM, Pietro Roversi <
pietro.roversi at 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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>
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