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

[Nathaniel Echols]

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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