Re: [Gchemutils-main] gcrystal help: file formats, input/export

[Jean Bréfort]

Le mercredi 13 mai 2009 à 17:10 +0200, Miguel Camblor a écrit :
> Hi
> 
> I have been trying to get help on Gnome Crystal Crystalline Structures
> Viewer. The F1 and the Help/Contents do not work. I've tried on the web
> and was unable to get anything meaningful.
> 
> I just want to know if there is any way to import in or export out
> different file formats (such as *.cif, *.cel, *.res, etc), or
> alternatively if there is any conversion  program for this.
> 
> Without this, I find the program quite useless: I cannot input by hand
> every crystal structure I wish to view. I guess there is some way to
> work it around.
> 
> I am using gcrystal 0.8.6 under Ubuntu 9.04.
> 
> Thank you very much in advance

F1 seems to not work properly (it opens yelp for me but with the default
page), but help/content works. I'm guessing that something is not
correctly installed for you (or there is a bug in 0.8.6 which is
somewhat ancient).

gcrystal can import .cif files but only when using 0.10.0 or more recent
(using OpenBabel). No export supported at the moment, but it is of
course planned, just developer time is missing. I do not know about the
other formats, and don't think they are supported by OpenBabel.

Imputing crystal structures in gcrystal is not as easy as it should be,
but many things are missing. I started some work on space groups support
but it still needs a lot of work.

Regards,
Jean