<div dir="ltr">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.)<div>
<br></div><div>-Nat</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Feb 12, 2014 at 4:48 AM, <span dir="ltr"><<a href="mailto:Graeme.Winter@diamond.ac.uk" target="_blank">Graeme.Winter@diamond.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Phil,<br>
<br>
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)<br>
<br>
Has been a game though making full-on unmerged MTZ files!<br>
<br>
Cheerio, Graeme<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
On 12 Feb 2014, at 12:29, Phil Evans <<a href="mailto:pre@mrc-lmb.cam.ac.uk">pre@mrc-lmb.cam.ac.uk</a>> wrote:<br>
<br>
> I thought you DIALS guys were going to use a new file format<br>
> Phil<br>
><br>
><br>
> On 12 Feb 2014, at 10:43, <a href="mailto:Graeme.Winter@Diamond.ac.uk">Graeme.Winter@Diamond.ac.uk</a> wrote:<br>
><br>
>> In related news….<br>
>><br>
>> Should<br>
>><br>
>> void<br>
>> object::adjust_column_array_sizes(int new_nref)<br>
>> {<br>
>> CMtz::MTZ* p = ptr();<br>
>> if (!p->refs_in_memory) return;<br>
>> if (new_nref > p->nref) {<br>
>> reserve(new_nref);<br>
>> for(int i=0;i<p->nxtal;i++) {<br>
>> for(int j=0;j<p->xtal[i]->nset;j++) {<br>
>> for(int k=0;k<p->xtal[i]->set[j]->ncol;k++) {<br>
>> CMtz::MTZCOL* col_k = p->xtal[i]->set[j]->col[k];<br>
>> int old_size = column_array_size(col_k);<br>
>> if (new_nref > old_size) {<br>
>> ccp4array_resize(col_k->ref, new_nref);<br>
>> for(int iref=old_size;iref<new_nref;iref++) {<br>
>> *(reinterpret_cast<union float_uint_uchar*>(<br>
>> &col_k->ref[iref])) = not_a_number_value_;<br>
>> }<br>
>> }<br>
>> }<br>
>> }<br>
>> }<br>
>> }<br>
>> }<br>
>><br>
>> assign nref? otherwise repeated calling of this will keep on re-allocating the arrays<br>
>><br>
>> Thanks Graeme<br>
>><br>
>><br>
>> On 12 Feb 2014, at 10:40, Graeme Winter <<a href="mailto:graeme.winter@diamond.ac.uk">graeme.winter@diamond.ac.uk</a>> wrote:<br>
>><br>
>>> All,<br>
>>><br>
>>> By adding<br>
>>><br>
>>> m_out.adjust_column_array_sizes(len(mi))<br>
>>><br>
>>> to the bpl wrapper and defining<br>
>>><br>
>>> m_out.set_n_reflections(len(mi))<br>
>>><br>
>>> in the object.h and bpl wrapper I can do what I want…<br>
>>><br>
>>> 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?<br>
>>><br>
>>> Thanks Graeme<br>
>>><br>
>>><br>
>>><br>
>>> On 12 Feb 2014, at 09:11, <<a href="mailto:Graeme.Winter@diamond.ac.uk">Graeme.Winter@diamond.ac.uk</a>> <<a href="mailto:Graeme.Winter@diamond.ac.uk">Graeme.Winter@diamond.ac.uk</a>> wrote:<br>
>>><br>
>>>> Hi Folks,<br>
>>>><br>
>>>> 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…<br>
>>>><br>
>>>> Any clues? I have done quite a chunk of grepping around to try and figure this one out and have run out of ideas…<br>
>>>><br>
>>>> Thanks Graeme_______________________________________________<br>
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>>><br>
>><br>
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