[Wien] Interactive crystal builder/editor

[Oleg Rubel]

Thank you very much for pointing out Jmol. I understand that "powerful
display/ editing/ builder tool, maybe interfacing it with our
"structeditor" tool" is a future task. So, I ended up using
"structeditor". Jmol seems to be more picky regarding the structure
file. Unlike XCRYSDEN, Jmol refuses to open raw structure files saved
from "structeditor" without symmetry using
savestruct(struct,"case.struct",0) command. (For some reason,
savestruct(struct,"case.struct") produces a wrong structure.)

--
Oleg Rubel, PhD
Scientist
Thunder Bay Regional Research Institute
290 Munro St
Thunder Bay, ON
P7A  7T1, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: rubelo at tbh.net
Homepage: http://www.tbrri.com/~orubel/
>>> Peter Blaha <pblaha at theochem.tuwien.ac.at> 05/22/09 6:03 AM >>>
I'd like to draw your attention to    Jmol   (search google).

It is a java tool to display structures and recently they added WIEN2k 
support.
It is NOT a "blackbox" tool since at present you must submit 
"complicated" commands to make a certain task, but instead it is a 
"programming language" and would have the ability to create a powerful 
display/ editing/ builder tool, maybe interfacing it with our 
"structeditor" tool.



Rocquefelte schrieb:
> Dear Oleg,
> 
> In my case, I am using Diamond and/or Endeavour 
> (http://www.crystalimpact.com/) which allow to built the structure and

> then save in cif format.
> After I simply use cif2struct converter. These two programs are not
free 
> but very useful (possibility to search the symetry in endeavour). 
> Additionally the demo version allows to save in cif format.
> 
> You also have another interesing program able to read wien2k files, 
> which is VESTA. This program is a free of charge 3D visualisation 
> program with many interesting functionalities.
> 
> Regards
> 
> Xavier
> 
> Oleg Rubel a écrit :
>> Thank you very much, Laurence.
>>
>> My feeling is that these programs are not really builders (except for
the structeditor). Regarding viewers, I am fully satisfied with
XCRYSDEN. Structeditor has no GUI.
>>
>> But thank you any way.
>>
>> Oleg
>>
>>
>> --
>> Oleg Rubel, PhD
>> Scientist
>> Thunder Bay Regional Research Institute
>> 290 Munro St
>> Thunder Bay, ON
>> P7A  7T1, Canada
>> Phone: +1-807-7663350
>> Fax: +1-807-3441948
>> E-mail: rubelo at tbh.net
>> Homepage: http://www.tbrri.com/~orubel/
>>   
>>>>> Laurence Marks <L-marks at northwestern.edu> 05/20/09 12:14 PM >>>
>>>>>         
>> My 2 cents; I would be interested in others:
>>
>> a) Cryscon, Shape Software. Can read Wien2k struct files and does a
>> good job transforming cells, output to cif. Latest version tries to
>> find the symmetry, but I've rarely got it to work. Shareware,
>> windows/linux/mac.
>> b) The latest pre-release Jmol (11.7.36 or higher) can read struct
>> files, thanks to Bob Hanson. Jmol does a lot with good graphics so
you
>> might be able to edit with it, not sure. Free.
>> c) I frequently use cif files and edit these (very simple), using a
>> viewer such as ATOMS (Shape Software). Demo version has ugly "ATOMS"
>> over viewer, windows/linux/mac, very commonly used in inorganic
>> chemisty.
>> d) structeditor in Wien2k (never used it myself).
>>
>> On Wed, May 20, 2009 at 9:21 AM, Oleg Rubel <rubelo at tbh.net> wrote:
>>   
>>> Dear Scott,
>>>
>>> thank you for pointing out the converters. Can you suggest any
package, which is reasonably priced or even free?
>>>
>>> Thank you,
>>>
>>> Oleg
>>>
>>>     
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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