The next file I have to make is from a Topas analysis as well. I'm not
sure any other program could handle the constraints I constructed for
that one (how's that for being controvertial?!).
It might be very useful for any future reader of your cif file if you can
paste the topas inp file in a
Pam, as the author of the INP format it was not my intention to make your
life difficult.
Maybe I am wrong but is it the case that we are now supposed to write into
CIF more than just primary/raw data. This to me is not what was originally
meant for CIF; non-primary data such as logical statement
Hi Bob
This was a solution from scratch so I'm afraid I was using Topas 4. It will
output the structural CIF file and stuff like reflections, calculated patterns
and whatnot into text files, but none of the other various bits and pieces. I
had to do those by hand.
The CIF checking seems to h
Pam,
Actually what was the issue with the cif files with multiple phases/data sets?
gsas2cif writes it out fine, I presume. Is it that the cif checkers can't
handle the complexity? I guess my comment is that they'd better as there is
going to be a lot more of this kind of thing in the future. Ev
Vincent and co
Unfortunately I don't yet have the software to do a real VCT data-collection
(not sure many people do, hence 'VCT-type'). Until I can do it properly, the
best I can do is chop the pattern up into pieces with different count-times
(and sometimes step-size at high angles), and tr
Hi,
On Tuesday 11 July 2006 19:13, Whitfield, Pamela wrote:
> After spending over 2 days making up a single file, I'd like to hear some
> other opinions on the practical aspects of CIF files for structures from
> powder data. This is partly a moan from trying to get a 11000 line file to
>
Zitat von "Whitfield, Pamela" <[EMAIL PROTECTED]>:
Afternoon all
After spending over 2 days making up a single file, I'd like to hear
some other opinions on the practical aspects of CIF files for
structures from powder data. This is partly a moan from trying to
get a 11000 line file to pass
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Afternoon all
After spending over 2 days making up a single file, I'd like to hear some other opinions on the practical aspects of CIF files for structures from powder data. This is partly a moan from trying to get a 11000 line file to pass the CheckCIF when all of the items it complains about
Kurt wrote:
>Can I dump the extracted structure factors from GSAS
>into ESPOIR, for example? It would be nice if this was really happening...
I am not a GSAS user, but as the ESPOIR programmer, I would say
that nothing is more easy than to dump structure factors into it.
The format is free, a
Rietvelders,
I notice that the new beta version of GSAS has a conversion to CIF format
under the Utilities heading (GSAS2cif). Are other programs being made CIF
friendly as well? Can I dump the extracted structure factors from GSAS
into ESPOIR, for example? It would be nice if this was really
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