Feature Requests item #1716610, was opened at 2007-05-10 08:42
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Category: New IO Format
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: read/write xsf crystal format

Initial Comment:
from: [EMAIL PROTECTED]

The GPL program xcrysden uses a special XSF format to save crystal data and 
coordinates, even electron density data, etc. It would be pretty sweet if jmol 
could read and write in this format. This would be helpful to jmol because it 
would instantly deliver a way to read electron density data (displaying them is 
another chapter, I guess), and also it would open up the use of additional 
features present in xcrysden to jmol users, and the other way around.

The format is fully documented:

http://www.xcrysden.org/doc/XSF.html



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Comment By: Nobody/Anonymous (nobody)
Date: 2007-05-14 07:39

Message:
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Well, I just started using it, and don't know how popular it is either. It
is pretty full-featured though, so it might be quite popular.  
In the mean time I constructed myself a script to overcome it, wasn't such
a big problem actually.

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Comment By: Bob Hanson (hansonr)
Date: 2007-05-10 09:30

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Logged In: YES 
user_id=1082841
Originator: NO

The format looks simple enough to read. I'd like to know how widely used
xcrysden is and how people use it before spending a lot of time doing this.
Writing is another issue. So far we haven't gone down that road with
specific software packages.

Tone Kokalj is the principal developer of xcrysden. I'd need to work with
him. I will enquire.

Who is "[EMAIL PROTECTED]" ?

Bob Hanson


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