Richard,
Thanks. Hope you capture anything that seems "interesting" (like all
that FCJ peak shape stuff) as well.
Bob
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Richard Stephenson [mailto:[EMAIL PROTECTED]
Sent: Wednesday,
I am currently running the CCP14 project from UCL chemistry, and can
create these pages as requested on the site for further reference.
The contacts page for the CCP14 project is available at the link below,
and is always up to date should anyone wish to contact the CCP14 or me!
http://www.c
Hi,
Whoever is running the CCP14 site needs to capture these FAQ type
messages & stick them into the appropriate spot in the web site for
others to find later. This question (& ones like it) does come up
occasionally.
Bob Von Dreele
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne
Bob,
Shelx's (3I4,2F8.2) for h,k,l,FoSq,sig is straightforward to do in
fortran but needs a custom number format in excel? Some people are able
to type:
awk "{printf(\"%4d%4d%4d%8.2f%8.2f\n\",$1,$2,$3,$8/100,$9/100)}" <
test.rfl > test.hkl
...and then delete the first and last line from th
Could probably do much the same thing in EXCEL or some other spreadsheet
program, I suppose
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Jon Wright [mailto:[EMAIL PROTECTED]
Sent: Wednesday, May 31, 2006 8:54 AM
To: rietveld_
I've attached a python script below which will convert a gsas rfl file
into shelx hklf 4 format - it assumes there is no peak overlap at all,
so it is *not* hklf 5 format and *not* suitable for refinement!
After installing python from www.python.org and copying the script into
your working directo
But the 'R' option of REFLIST of GSAS just generates file format designed
for use by SIRPOW, not by SHELXTL-97. I want know how GSAS can prepare a
intensity and hkl value file designed for use by SHELXTL-97. Thanks in advance.
Best wishes
Dr. Y.-P. Tong
Use "R" option in REFLIST
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Dr. Yi-Ping Tong [mailto:[EMAIL PROTECTED]
Sent: Tuesday, May 30, 2006 9:55 AM
To: Rietveld BBS
software?
Dear all
Does anybody could tell me how GSAS
Dear all
Does anybody could tell me how GSAS can extract intensity and hkl valuesneeded
by SHELXTL-97 software for structure determination ?
Any suggestions or comments are welcome. Thanks in advance.
Best wishes
Dr. Y. P. Tong
China
