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, 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 > -- > > -- 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 /
