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

[Phil Evans]

Pointless can read unmerged Scalepack files, which can go into Aimless, but it can't do any further scaling (probably unnecessary anyway) as the geometrical information is missing
Phil

On 12 Feb 2014, at 18:14, Nathaniel Echols <nechols at lbl.gov> wrote:

> Random dumb question: does Aimless read unmerged Scalepack files?  A few months ago I added a module in iotbx to export those, which might be simpler than dealing with the MTZ API.  (Not that writing unmerged MTZ files would't be a good idea, but if you're looking for a quick solution that may not be the best route.)
> 
> -Nat
> 
> 
> On Wed, Feb 12, 2014 at 4:48 AM, <Graeme.Winter at diamond.ac.uk> wrote:
> Hi Phil,
> 
> Probably, but in the meantime using MTZ mean we can do things like running Aimless on the output data to see if we have made any kind of useful measurements :o)
> 
> Has been a game though making full-on unmerged MTZ files!
> 
> Cheerio, Graeme
> 
> 
> On 12 Feb 2014, at 12:29, Phil Evans <pre at mrc-lmb.cam.ac.uk> wrote:
> 
> > I thought you DIALS guys were going to use a new file format
> > Phil
> >
> >
> > On 12 Feb 2014, at 10:43, Graeme.Winter at Diamond.ac.uk wrote:
> >
> >> In related news….
> >>
> >> Should
> >>
> >> void
> >> object::adjust_column_array_sizes(int new_nref)
> >> {
> >>   CMtz::MTZ* p = ptr();
> >>   if (!p->refs_in_memory) return;
> >>   if (new_nref > p->nref) {
> >>     reserve(new_nref);
> >>     for(int i=0;i<p->nxtal;i++) {
> >>       for(int j=0;j<p->xtal[i]->nset;j++) {
> >>         for(int k=0;k<p->xtal[i]->set[j]->ncol;k++) {
> >>           CMtz::MTZCOL* col_k = p->xtal[i]->set[j]->col[k];
> >>           int old_size = column_array_size(col_k);
> >>           if (new_nref > old_size) {
> >>             ccp4array_resize(col_k->ref, new_nref);
> >>             for(int iref=old_size;iref<new_nref;iref++) {
> >>               *(reinterpret_cast<union float_uint_uchar*>(
> >>                 &col_k->ref[iref])) = not_a_number_value_;
> >>             }
> >>           }
> >>         }
> >>       }
> >>     }
> >>   }
> >> }
> >>
> >> assign nref? otherwise repeated calling of this will keep on re-allocating the arrays
> >>
> >> Thanks Graeme
> >>
> >>
> >> On 12 Feb 2014, at 10:40, Graeme Winter <graeme.winter at diamond.ac.uk> wrote:
> >>
> >>> 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_______________________________________________
> >>>> cctbxbb mailing list
> >>>> cctbxbb at phenix-online.org
> >>>> http://phenix-online.org/mailman/listinfo/cctbxbb
> >>>
> >>
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> >
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> 
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