GSAS input data
Srebri Petrov ( spetrov@alchemy.chem.utoronto.ca )
Mon, 13 Nov 1995 16:47:31 -0500
Hi to all Siemens/GSAS users,
After we succesfully solved our problem I'v got a number of requests from
different fellows how to convert their Siemens.Raw data to GSAS input.
Following the recent discussion in our group about "how-to-reply", I am a
strong supporter of the opinion that EVERY ANSWER HAS TO BE SEND TO ALL, no
personal massages! Do not forget that the main purpose of our Rietveld group
is TO EXCHANGE INFORMATION between all of us.
Concerning the transfer, following some of the advices, we made a 4-step
procedure including:
1. Transfer FILE.RAW to FILE.UXD by Siemens XCH Routine:
XCH FILE.RAW FILE.UXD/B/E/C10 - This will greate a 10 column file.
2. Modification of this FILE.UXD: Using an Edidor delete ALL TEXT LINES on
top of the file up to the first numerical row. Save it. Now you have to make
a specific 2-line GSAS HEADER. One can do it following the GSAS Manual's
instructions, but we found out another option.
3. Creation of a GSAS HEADER. In http://kristal.erdw.ethz.ch/gsas_tools one
can upload all gsas_tools files with two very useful programs in it:
gsas_raw.exe and fixrec80.exe. We used gsas_raw.exe to run our FILE.UXD and
as output we got a FILE.GSA (the name of the file extention is one we used),
which is now with its first two lines. Use any Editor to put your SAMPLE
INFO on the first line (IMPORTANT: DO NOT WRITE MORE THAN 20 LETTERS FROM
THE BEGINING OF THE ROW!!!). On the second line the first 4 GSAS CODES
(IBANK, NCHAN, NREC and CONST) are already created by gsas_raw.exe - the
only thing you should do is to put appropriate values for BCOEFF: Start
angle (x100) and step size (x100) on the prompt sites.
EXAMPLE: After gsas_raw.exe conversion the 2-nd line of your FILE.GSA shuold
look as:
BANK1 XXXX YYY CONST 0.0000 0.00 0 0.
where XXXX and YYY are numbers which this program was put there after reding
FILE.UXD. They are correct. Do not change them. Type 500.000 on the first
0.0000 (if your starting angle is 5.00) and 2.00 on the second 0.00 (if your
step size is 0.02). The last two zeros are not to be changed or edited.
4. Final conversion. The last step is to convert this FILE.GSA to FILE.RAW
(this time .RAW means GSAS-comartable input file) using a GSAS conversion
file cnvrraw.exe (or convraw.exe)- in gsas/exe/*.*. The procedure is now
completed. Enjoy the excellence of GSAS-performance for you!
5. Other possibilities: One should send his *.raw data to:
1. GREGOR@unisi.it or,
2. dlevin@MIT.EDU
these people can convert the file and also can email him/her the program.
Another more general option for different data conversion routines is at:
http://sol.dmp.csiro.au/pub/xtalography/convert. From there one can
upload a program called CONVERT 1.1 for such purposes.
Best regards:
Srebri