[cctbxbb] Adding columns to new *unmerged* MTZ object

[Graeme.Winter at diamond.ac.uk]

Nat,

Turns out I only needed to be able to pre-allocate how many reflections I plan to add and after that everything was fine - I do this with:

  m_out.adjust_column_array_sizes(m_in.n_reflections())
  m_out.set_n_reflections(m_in.n_reflections())

which is kind-of messy but works…. no other API changes were needed to make an MTZ file which Aimless will read (I made one from XDS INTEGRATE.HKL, this was essentially fine…)

Should adjust_column_array_sizes redefine nref anyway? Looking at the code i would expect it to…

Cheerio, Graeme

On 13 Feb 2014, at 15:39, Nathaniel Echols <nechols at lbl.gov> wrote:

> On Thu, Feb 13, 2014 at 12:45 AM, Phil Evans <pre at mrc-lmb.cam.ac.uk> wrote:
> and we know from previous discussions that the current unmerged MTZ format is not the best possible
> 
> Perhaps, but it's the only widely supported format that isn't broken by design, so ideally the CCTBX wrapper would provide access to as many features as possible.  (I'm assuming that Aimless doesn't read CIF either - correct?)
> 
> Graeme: I have no strong opinions on how the API should work as long as existing code does not break, and right now you're the only group trying to output unmerged data.  Unless Nick has specific thoughts, I think you should feel free to make it work the way you think is appropriate; we'll probably find things to change later but an imperfect solution is better than none in this case.
> 
> -Nat
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