[phenixbb] HKL_base

[Ed Pozharski]

Curious.  Both phenix.mtz.dump and ccp4 mtzdmp indicate that HKL_base is
present, yet when you actually look at the headers it's missing.  The
mtzlib description says that HKL_base will be inserted automatically if
missing, perhaps this is what happens when mtz file is dumped?



On Mon, 2010-08-16 at 18:35 -0700, Ralf W. Grosse-Kunstleve wrote:
> Hi Ed,
> 
> > So far I've only checked the phenix.refine output files (both mtz
> > with map coefficients and calculated amplitudes).
> 
> phenix.refine uses the iotbx.mtz module I mentioned before.
> It definitely writes the HKL_base information. You can use
> phenix.mtz.dump to check. See below for an example. Let me
> know if you think it isn't right, but it has been this way
> for over five years.
> 
> Ralf
> 
> 
> % phenix.mtz.dump tmp_refine_001_map_coeffs.mtz
> 
> Processing: tmp_refine_001_map_coeffs.mtz
> Title: None
> Space group symbol from file: P21
> Space group number from file: 4
> Space group from matrices: P 1 21 1 (No. 4)
> Point group symbol from file: 2
> Number of crystals: 2
> Number of Miller indices: 553
> Resolution range: 22.4416 1.80066
> History:
>   Date 2010-08-16 Time 18:29:14 PDT -0700 (1282008554.15 s)
>   > file name: tmp_refine_001_map_coeffs.mtz
> Crystal 1:
>   Name: HKL_base
>   Project: HKL_base
>   Id: 0
>   Unit cell: (21.937, 4.866, 23.477, 90, 107.08, 90)
>   Number of datasets: 1
>   Dataset 1:
>     Name: HKL_base
>     Id: 0
>     Wavelength: 0
>     Number of columns: 0
> Crystal 2:
>   Name: crystal
>   Project: project
>   Id: 2
>   Unit cell: (21.937, 4.866, 23.477, 90, 107.08, 90)
>   Number of datasets: 1
>   Dataset 1:
>     Name: dataset
>     Id: 1
>     Wavelength: 1
>     Number of columns: 9
>     label             #valid  %valid     min    max type
>     H                    553 100.00%  -12.00  11.00 H: index h,k,l
>     K                    553 100.00%    0.00   2.00 H: index h,k,l
>     L                    553 100.00%    0.00  13.00 H: index h,k,l
>     2FOFCWT              553 100.00%    0.01  97.89 F: amplitude
>     PH2FOFCWT            553 100.00% -179.41 180.00 P: phase angle in degrees
>     2FOFCWT_no_fill      494  89.33%    0.05  76.28 F: amplitude
>     PH2FOFCWT_no_fill    494  89.33% -178.65 180.00 P: phase angle in degrees
>     FOFCWT               494  89.33%    0.04  37.99 F: amplitude
>     PHFOFCWT             494  89.33% -177.51 180.00 P: phase angle in degrees
>