There are many and various programs that do this.
As Martin says - cad will do it - you can use the GUI to change each
data set in the file..
if there is only one data set the easiest is this:
mtzutils hklin old.mtz hklout new.mtz
CELL 168.981 168.981 168.981 90 90 90
end
eleanor
martyn.w...@stfc.ac.uk 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: CCP4BB@JISCMAIL.AC.UK
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
