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

[Graeme.Winter at diamond.ac.uk]

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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