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February 2014

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Re: [cctbxbb] Adding columns to new *unmerged* MTZ object
by Graeme.Winter＠diamond.ac.uk 13 Feb '14

13 Feb '14

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(a)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(a)diamond.ac.uk> <Graeme.Winter(a)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(a)phenix-online.org >> http://phenix-online.org/mailman/listinfo/cctbxbb >

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Adding columns to new *unmerged* MTZ object
by Graeme.Winter＠diamond.ac.uk 12 Feb '14

12 Feb '14

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

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