[cctbxbb] MTZ object creation bug or feature?

[Huw Jenkins]

Hi Rob,

> On 30 Mar 2021, at 01:27, Robert Oeffner <rdo20 at cam.ac.uk> wrote:
> 
> Is this a bug, a well known feature or am I simply doing something wrong?

This is certainly known (http://phenix-online.org/pipermail/phenixbb/2011-October/017772.html) - it's because when F,SIGF and DANO,SIGDANO are adjacent columns they are converted to F+/SIGF+,F-/SIGF- with Observation type: xray.reconstructed_amplitude

Adding:

for a in mtz1.mtz_object().as_miller_arrays():
  if a.observation_type().__str__() == 'xray.reconstructed_amplitude':
    for i,hkl in enumerate(a.indices()):
      print('{:4d}{:4d}{:4d} {:0.2f} {:0.2f}'.format(hkl[0], hkl[1], hkl[2], a.data()[i], a.sigmas()[i]))

to your example code shows this:

   1  -2   3 12.30 4.02
  -1   2  -3 4.10 4.02
   0   0  -3 39.45 85.31
   0   0   3 13.15 85.31
   1   2   3 3.15 3.24
  -1  -2  -3 1.05 3.24
   0   1   2 7.35 68.42
   0  -1  -2 2.45 68.42
   1   0   2 48.60 1.23
  -1   0  -2 16.20 1.23


Best regards,


Huw