[cctbxbb] Deleting batch from mtz batch header via iotbx.mtz

Graeme.Winter at Diamond.ac.uk Graeme.Winter at Diamond.ac.uk
Tue Sep 27 03:59:39 PDT 2011


Hi Ralf,

OK, let's see what I can do with this - looks like this is the "bridge" I was looking for...

Assume I will figure it out! If I get really stuck I will get back to you, otherwise will send patch.

Thanks,

Graeme

From: cctbxbb-bounces at phenix-online.org [mailto:cctbxbb-bounces at phenix-online.org] On Behalf Of Ralf Grosse-Kunstleve
Sent: 27 September 2011 11:58
To: cctbx mailing list
Subject: Re: [cctbxbb] Deleting batch from mtz batch header via iotbx.mtz

Hi Graeme,

object_bpl.cpp

in this case. -- In a meeting right now and up against a deadline... can you figure it out from here?

Ralf

On Tue, Sep 27, 2011 at 1:31 AM, <Graeme.Winter at diamond.ac.uk<mailto:Graeme.Winter at diamond.ac.uk>> wrote:
Hi Ralf,

I tried creating a new mtz object and copying the batches in there, which worked just fine (though a copy constructor would not go amiss!) however I hit a blocker when I tried to add the reflections to the new mtz object as o.n_reflections() was 0 and (as far as I can see) cannot be changed from the Python API.

Would it be possible to export this:

     /*! \brief Allocates memory for new_nref and fill all new data
         slots with "not-a-number" bit patterns.
      */
     /*! Not available in Python.
      */
     void      adjust_column_array_sizes(int new_nref);

To the Python API? I have not figured out yet where this should be done.

Thanks,

Graeme



________________________________
From: cctbxbb-bounces at phenix-online.org<mailto:cctbxbb-bounces at phenix-online.org> [cctbxbb-bounces at phenix-online.org<mailto:cctbxbb-bounces at phenix-online.org>] on behalf of Ralf Grosse-Kunstleve [rwgrosse-kunstleve at lbl.gov<mailto:rwgrosse-kunstleve at lbl.gov>]
Sent: 09 September 2011 19:36
To: cctbx mailing list
Subject: Re: [cctbxbb] Deleting batch from mtz batch header via iotbx.mtz

Hi Graeme,

Is there a way to delete a batch from an mtz file batch header? Been trying to do this and it looks like it is impossible - though you can add batches.

Clearly there is the worry that the subsequent batch column may then refer to a missing batch, however...

Yes, I didn't wrap the entire CMTZ API (parts I wasn't sure are safe).
My idea was that you simply make a new iotbx.mtz.object and copy only the batches you want.
Patches welcome to add the delete support.

Ralf

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