All true - but knowing that unit cell is stored as text, direct edit
seems to require fewer keystrokes. Obviously, this is so that I can
happily use the keystrokes I saved to write this :)
On Sun, 2009-11-15 at 23:01 +0000, [log in to unmask] wrote:
> Well, yes, that's how I would do it (but with Emacs).
> But I guess the official way would be with Reflection Data Utilities -> Edit MTZ Datasets which will edit the dataset cells. It wraps keywords of CAD.
>
> Martyn
>
> -----Original Message-----
> From: CCP4 bulletin board on behalf of Ed Pozharski
> Sent: Fri 11/13/2009 9:25 PM
> To: [log in to unmask]
> Subject: Re: [ccp4bb] edit mtz cell in header?
>
> You may be able to open mtz files in a primitive text editor such as
> nano (I just did). It's a little awkward, as there are no line breaks.
> MTZ header is in the end of the file and it is plain text, so should be
> easy to edit manually - just make sure you don't introduce extra space.
>
> There are plenty of hex editors out there:
>
> http://en.wikipedia.org/wiki/Comparison_of_hex_editors
>
>
> On Fri, 2009-11-13 at 15:52 -0500, Matt Warkentin wrote:
> > Howdy folks
> >
> > I'm having an infuriating problem with an mtz file and sftools. I'm
> > sure this is an easy fix. Here's the situation: phaser gave me an
> > mtz and pdb file with bad cell information. It's I213, but the cell
> > is listed as
> >
> > 168.981 168.981 168.982
> >
> > i.e. NOT cubic - this creates an error with my crystallography
> > software downstream (buster-TNT)
> >
> > So this looks like a bug in phaser, but I'm not worried about solving
> > that problem right now, I just want to go in and manually change the
> > cell info so its correct. This was easy for the pdb file obviously
> > because its ASCII, but the mtz is binary and requires the use of
> > programs that know how to read the header info. So I found sftools,
> > which is the program to use for that right?
> >
> > Within sftools, I said
> >
> > READ blah.mtz
> >
> > LIST CELL - at this point the incorrect cell was listed
> >
> > SET CELL
> > 168.981 168.981 168.981 - at this point the correct cell was listed
> >
> > LIST CELL - just to be sure, yes the correct cell is listed
> >
> > WRITE fixed.mtz
> >
> > QUIT
> >
> > Now, when I go open the new mtz file with my crystallography software,
> > it still complains and reports the incorrect cell.
> >
> > If I open fixed.mtz with sftools and LIST CELL it also reports the
> > incorrect cell.
> >
> > So it looks like sftools is not saving the correct cell to the mtz
> > file. Any thoughts? Is there another way to change that header?
> >
> > thanks
> > matt
> --
>
>
--
Edwin Pozharski, PhD, Assistant Professor
University of Maryland, Baltimore
----------------------------------------------
When the Way is forgotten duty and justice appear;
Then knowledge and wisdom are born along with hypocrisy.
When harmonious relationships dissolve then respect and devotion arise;
When a nation falls to chaos then loyalty and patriotism are born.
------------------------------ / Lao Tse /
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