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

[Graeme.Winter at diamond.ac.uk]

All,

By adding 

  m_out.adjust_column_array_sizes(len(mi))

to the bpl  wrapper and defining 

  m_out.set_n_reflections(len(mi))

in the object.h and bpl wrapper I can do what I want…

I will add some tests and some warnings that this may make nonsense of the values… however before committing any comments on the interface? or behaviour?

Thanks Graeme



On 12 Feb 2014, at 09:11, <Graeme.Winter at diamond.ac.uk> <Graeme.Winter at diamond.ac.uk> wrote:

> Hi Folks,
> 
> I am trying to create a new MTZ file containing unmerged and it seems to be less simple than I would think - set_reals() on a column requires a set of Miller indices and values and does a lookup internally (which I don’t want for unmerged values) and set_values() requires that the array is already the right size - when it starts off as size 0 and I have no idea how to make enough room in there from the Python API…
> 
> Any clues? I have done quite a chunk of grepping around to try and figure this one out and have run out of ideas…
> 
> Thanks Graeme_______________________________________________
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