At line 2 added 1 line. |
+ |
Line 9 was replaced by lines 10-16 |
- {{> PEAK ''qh qk ql a4 a3 sgl sgu''}} |
+ |
+ {{> addauxref ''qh qk ql''}} |
+ |
+ Define the vectors for the scattering plane. |
+ |
+ |
+ {{> REF ''qh qk ql a3 a4 sgl sgu Ei Ef''}} |
Lines 11-16 were replaced by lines 18-20 |
- 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. |
+ Make an entry in the list of peaks. For angles and k-values not given, |
+ the current motor positions are used. |
+ The peak number and the peak data are returned. |
Line 18 was replaced by lines 22-26 |
- {{> PEAK ''peak qh qk ql a4 a3 sgl sgu''}} |
+ {{> REF AUX ''qh qk ql''}} |
+ Add an auxiliary reflection to the list of reflections. A4 is calculated from the cell |
+ constants, the current ei and ef values are used. A3 is left alone or is calculated to |
+ have the right angular difference to the previous reflection. Using auxiliary reflections |
+ is a help during setup of the instrument or in powder mode. |
Lines 20-21 were replaced by lines 28-39 |
- The same as above, but a named entry is overwritten. If another |
- entry with the same qhkl triple already exists, it is deleted. |
+ The sequence: |
+ {{{ |
+ ref clear all |
+ cell aa bb cc alpha beta gamma |
+ addauxref ax ay az |
+ addauxref bx by bz |
+ makeub 1 2 |
+ }}} |
+ with ax, ay, az being the first plane vector and bx, by, bz being the second plane vector |
+ creates a UB matrix which allows to drive Q positions and qm. But be aware that a3, sgu and sgl values |
+ are still invalid. |
+ |
Line 23 was replaced by line 41 |
- {{> PEAK CLEAR ''peak''}} |
+ {{> REF CLEAR ''peak''}} |
Line 25 was replaced by line 43 |
- Remove the named peak. |
+ Remove a peak. |
Line 27 was replaced by line 45 |
- {{> PEAK CLEAR}} |
+ {{> REF CLEAR ALL}} |
Line 31 was replaced by line 49 |
- {{> PEAK}} |
+ {{> REF}} |
Line 33 was replaced by line 51 |
- List all peaks. |
+ List all peaks. |
Line 35 was replaced by line 53 |
- {{> CALCUB ''peak1 peak2''}} |
+ {{> MAKEUB ''peak1 peak2''}} |
Line 37 was replaced by line 55 |
- Calculate and print out the UB matrix, as well as the |
+ Calculate, activate and print out the UB matrix, as well as the |
Line 48 was replaced by line 66 |
- {{> CALCUB ''peak1 peak2'' CHEAT}} |
+ {{>MAKEUBFROMCELL}} |
Lines 50-51 were replaced by lines 68-69 |
- The same as above, but the cell constants a, b and c are scaled in |
- order to make ''peak1'' perfectly fitting. |
+ Calculate and activate a UB which has been calculated from the cell constants alone. |
+ This is useful to get a4 when no reflection has yet been found to calculate a proper UB. |
Line 53 was replaced by line 71 |
- {{> CALCUB ''peak1 peak2 peak3''}} |
+ {{>MAKEAUXUB qh qk ql}} |
Line 55 was replaced by lines 73-75 |
- The cell constants are calculated back from the three peaks and printed out. |
+ Calculate a UB matrix from the first reflection and an auxiliary second reflection specified through the miller |
+ indices qh , qk, ql. The auxiliary reflection will have the same angles as the first reflection, except a3 and a4 will |
+ be adjusted to match the requirements from the crystalls geometry. |
Line 57 was replaced by lines 77-79 |
- {{> CALCUB}} |
+ [Markus Zolliker]: ''there should be a an easy way helping |
+ the user to correct the cell constants (for example due to |
+ thermal contraction) according to the measured peak. '' |
Line 59 was replaced by line 81 |
- Just list again the UB matrix and the full peak list. |
+ {{> LISTUB}} |
Line 61 was replaced by line 83 |
- {{> MAKEUB ''peak1 peak2 ...''}} |
+ List the UB matrix, the cell constants and all stored reflections. |
Lines 63-64 were replaced by line 85 |
- Calculate the UB matrix and make it active. The arguments are the same |
- as in CALCUB. |
+ !Out Of Plane Operation |
Line 66 was replaced by lines 87-88 |
- {{> MAKEUB}} |
+ This formalism allows to drive out of the scattering plane using the tilt motors of the sample stage. Some cryostats cannot stand this. |
+ Therefore driving out of plane can be switched off and on. |
Line 68 was replaced by line 90 |
- Without arguments, the last UB matrix calculated by CALCUB is used. |
+ {{> TASUB OUTOFPLANE 1}} |
Line 70 was replaced by line 92 |
- {{> LISTUB}} |
+ This command switches out of plane operation __on__. |
Line 72 was replaced by line 94 |
- List the UB matrix, the cell constants and all stored reflections. |
+ {{> TASUB OUTOFPLANE 0}} |
At line 73 added 6 lines. |
+ This command switches out of plane operation __off__. |
+ |
+ {{> TASUB OUTOFPLANE}} |
+ |
+ lists the current value of the outofplane variable |
+ |
Line 82 was replaced by line 110 |
- Find the peak 2 0 0 and optimize it |
+ > MAKEUBFROMCELL |
Line 84 was replaced by lines 112-114 |
- ... |
+ MAKEUBFROMCELL builds a UB matrix from the cell only. With this you can drive to 2 0 0 |
+ |
+ > drive qh 2 0 0 |
At line 85 added 2 lines. |
+ This will get you the correct two-theta == a4. You have to search the peak in a3, sgu and sgl and optimize it. |
+ |
Line 88 was replaced by line 120 |
- > PEAK 2 0 0 |
+ > REF 2 0 0 |
Line 90 was replaced by lines 122-126 |
- A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 |
+ 1 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 |
+ |
+ > makeauxub 0 4 4 |
+ > dr qh 0 4 4 |
+ Make an axiliary UB and drive to the theoretical position for 0 4 4 |
Line 98 was replaced by line 134 |
- > PEAK 0 4 4 |
+ > REF 0 4 4 |
Line 100 was replaced by line 136 |
- B 0.00 4.00 4.00 65.31 -87.21 1.25 -5.22 |
+ 1 0.00 4.00 4.00 65.31 -87.21 1.25 -5.22 |
Line 104 was replaced by line 140 |
- > PEAK |
+ > REF |
Lines 106-107 were replaced by lines 142-143 |
- 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 |
+ 1 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 |
+ 2 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 |
Line 112 was replaced by line 148 |
- > CALCUB A B |
+ > MAKEUB 1 2 |
Lines 117-122 were replaced by lines 153-154 |
- A 1 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 2.03 0.00 0.00 |
- B 2 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 0.02 3.95 4.03 |
- |
- the last 3 columns above show the Q values calculated back from the angles |
- |
- > MAKEUB |
+ 1 A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 2.03 0.00 0.00 |
+ 2 B 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 0.02 3.95 4.03 |
Line 124 was replaced by lines 156-157 |
- make the calculated UB matrix active. We drive now to the 2 0 0 peak |
+ the last 3 columns above show the Q values calculated back from the angles. |
+ We drive now to the 2 0 0 peak |
Line 149 was replaced by line 182 |
- > PEAK 3 3 3 |
+ > REF 3 3 3 |
Line 151 was replaced by line 184 |
- C 3.00 3.00 3.00 82.32 -31.25 2.26 -3.22 |
+ 3 3.00 3.00 3.00 82.32 -31.25 2.26 -3.22 |
Lines 157-159 were replaced by lines 190-192 |
- A 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 2.03 0.00 0.00 |
- B 2 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 0.02 3.95 4.03 |
- C 1 3.00 3.00 3.00 82.32 -31.25 2.26 -3.22 3.00 3.00 3.00 |
+ 1 2.00 0.00 0.00 65.31 -87.21 1.25 -5.22 2.03 0.00 0.00 |
+ 2 B 0.00 4.00 4.00 99.45 20.39 4.25 -1.22 0.02 3.95 4.03 |
+ 3 A 3.00 3.00 3.00 82.32 -31.25 2.26 -3.22 3.00 3.00 3.00 |