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UB Matrix for Triple Axis Instruments
> CELL a b c alpha beta gamma
set unit cell constants. If b or c are omitted, the same value as
for a is used, if angles are omitted, they are set to 90 degress.
Without arguments, the cell constants are listed.
> PEAK qh qk ql a4 a3 sgl sgu
Make an entry in the list of peaks. For angles not given,
the current motor positions are used. If the given
qhkl triple already exists, its list entry is overwritten.
If not, a new entry is made, and the new peak name is
returned. Peak names are single letters starting from A.
It is therefore possible to save the information about up to 26 reflections.
> PEAK peak qh qk ql a4 a3 sgl sgu
The same as above, but a named entry is overwritten. If another
entry with the same qhkl triple already exists, it is deleted.
> PEAK CLEAR peak
Remove the named peak.
> PEAK CLEAR
Remove all peaks.
> CALCUB peak1 peak2
Calculate and print out the UB matrix. peak1 is used
as the main peak, i.e. driving to the angles given for this peak
will correspond to a QHKL which may only differ by a scalar factor
of about one, if the cell constants are not correct. peak2 is
used only for determining the scattering plane.
It has to be checked that this is fully compatible with the
TASMAD specification. In principle, AX,AY,AZ should correspond
to peak1 and BX,BY,BZ to peak2.
> CALCUB peak1 peak2 CHEAT
The same as above, but the cell constants a, b and c are scaled in
order to make peak1 perfectly fitting.
> CALCUB peak1 peak2 peak3
The cell constants are calculated back from the three peaks and printed out.
> MAKEUB peak1 peak2 ...
Calculate the UB matrix and make it active. The arguments are the same
as in CALCUB.
> MAKEUB
Without arguments, the last UB matrix calculated by CALCUB is used.
> LISTUB
List the UB matrix, the cell constants and all stored reflections.
Example session:
(Some numbers might not be correct, as this module
does not yet work in this form).
> CELL 2.88 2.88 2.88 90 90 90
- Find the peak 2 0 0 and optimize it. Once we are at the maximum:
> PEAK 2 0 0
Peak QH QK QL A4 A3 SGL SGU
A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22
Find the peak 0 4 4 and optimize it. Once we are at the maximum:
> PEAK 0 4 4
Peak QH QK QL A4 A3 SGL SGU
B 0.00 4.00 4.00 65.31 -87.21 1.25 -5.22
> LISTUB
Cell 2.88 2.88 2.88 90.00 90.00 90.00
Peak QH QK QL A4 A3 SGL SGU
A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22
B 0.00 4.00 4.00 99.45 20.39 4.25 -1.22
UB 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
UB matrix is not yet defined
> CALCUB A B
UB 2.456 0.530 -0.200
-0.530 2.456 -0.090
0.200 0.090 2.456
Peak QH QK QL A4 A3 SGL SGU QH QK QL
A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 2.03 0.00 0.00
B 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 0.02 3.95 4.03
the last 3 columns are the Q values calculated back from the angles
> MAKEUB
> DR QH 2.03 0.00 0.00
> PR A4 A3 SGL SGU
A4 = 65.311
A3 = -87.215
SGL = 1.258
SGU = -5.217
This particular version was published on 07-Apr-2005 12:41:45 UTC by MarkusZolliker.
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