[phenixbb] HKL_base

[Ralf W. Grosse-Kunstleve]

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