[cctbxbb] Adding columns to new *unmerged* MTZ object
Phil Evans
pre at mrc-lmb.cam.ac.uk
Wed Feb 12 04:29:26 PST 2014
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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