The big difference between GSAS and Jade file formats is the way in which
scan parameters are read (i.e., starting 2theta angle, increment etc.) GSAS
inputs are in centidegrees and it wants starting angle, increment/step size
and the total number of points. Jade inputs are in degrees and it wants
starting angle, final angle, and increment and the wavelength.
We convert our raw diffraction data into GSASfiles that are readable both by
GSAS and Jade. We do this by including scan information for Jade in the
first/title line and repeat the same information in centidegree in the
second line for GSAS . GSAS ignores the title and thinks of them as
GSASfiles. Jade can read these files via a costom import filter. (Not very
difficult to write.) Our gsasfiles look as follows:
BA67AJ_300K.002 11:55:37 31-JUL-98 PRB sa= 4.00 fa= 81.02 icr=0.010 LA= 1.23966
BANK 1 7702 771 CONST 400 1
20 21 26 29 30 36 18 21 25 25
20 21 21 20 18 27 23 21 29 22
14 19 31 25 22 17 24 22 18 19
24 23 29 25 20 26 28 17 23 23
23 14 16 20 19 26 31 19 16 31
(This is a scan that begins at 2th = 4 degrees {400 centidegrees}, ends at
2th = 81.02 degree, increment/step size is 0.01 degree {1 centi degree},
thus there are 7702 data points, and the x-ray wavelength was 1.23966A.
Apurva
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Apurva Mehta
SSRL/SLAC
PO Box 4349, MS 69
Stanford, CA 94309
(650) 926 4791
(650) 926 4100 - FAX
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