| At line 2 added 1 line. |
| + |
| Line 9 was replaced by lines 10-14 |
| - {{> PEAK ''qh qk ql a4 a3 sgl sgu''}} |
| + |
| + {{> addauxref ''qh qk ql''}} |
| + |
| + Define the vectors for the scattering plane. |
| + |
| Lines 11-16 were replaced by line 16 |
| - 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. |
| + {{> REF ''qh qk ql a3 a4 sgl sgu Ei Ef''}} |
| Line 18 was replaced by lines 18-20 |
| - {{> PEAK ''peak qh qk ql a4 a3 sgl sgu''}} |
| + 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. |
| Lines 20-21 were replaced by lines 22-26 |
| - The same as above, but a named entry is overwritten. If another |
| - entry with the same qhkl triple already exists, it is deleted. |
| + {{> 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. |
| Line 23 was replaced by lines 28-39 |
| - {{> PEAK CLEAR ''peak''}} |
| + 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 25 was replaced by line 41 |
| - Remove the named peak. |
| + {{> REF CLEAR ''peak''}} |
| Line 27 was replaced by line 43 |
| - {{> PEAK CLEAR}} |
| + Remove a peak. |
| At line 28 added 2 lines. |
| + {{> REF CLEAR ALL}} |
| + |
| Line 31 was replaced by lines 49-51 |
| - {{> CALCUB ''peak1 peak2''}} |
| + {{> REF}} |
| + |
| + List all peaks. |
| Line 33 was replaced by lines 53-56 |
| - Calculate and print out the UB matrix. ''peak1'' is used |
| + {{> MAKEUB ''peak1 peak2''}} |
| + |
| + Calculate, activate and print out the UB matrix, as well as the |
| + peak list with qhkl values calculated back. ''peak1'' is used |
| Line 43 was replaced by lines 66-69 |
| - {{> CALCUB ''peak1 peak2'' CHEAT}} |
| + {{>MAKEUBFROMCELL}} |
| + |
| + 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. |
| Lines 45-46 were replaced by line 71 |
| - The same as above, but the cell constants a, b and c are scaled in |
| - order to make ''peak1'' perfectly fitting. |
| + {{>MAKEAUXUB qh qk ql}} |
| Line 48 was replaced by lines 73-75 |
| - {{> CALCUB ''peak1 peak2 peak3''}} |
| + 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 50 was replaced by lines 77-79 |
| - The cell constants are calculated back from the three peaks and printed out. |
| + [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 52 was replaced by line 81 |
| - {{> MAKEUB ''peak1 peak2 ...''}} |
| + {{> LISTUB}} |
| Lines 54-55 were replaced by line 83 |
| - Calculate the UB matrix and make it active. The arguments are the same |
| - as in CALCUB. |
| + List the UB matrix, the cell constants and all stored reflections. |
| Line 57 was replaced by line 85 |
| - {{> MAKEUB}} |
| + !Out Of Plane Operation |
| Line 59 was replaced by lines 87-88 |
| - Without arguments, the last UB matrix calculated by CALCUB is used. |
| + 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 61 was replaced by line 90 |
| - {{> LISTUB}} |
| + {{> TASUB OUTOFPLANE 1}} |
| Line 63 was replaced by lines 92-100 |
| - List the UB matrix, the cell constants and all stored reflections. |
| + This command switches out of plane operation __on__. |
| + |
| + {{> TASUB OUTOFPLANE 0}} |
| + |
| + This command switches out of plane operation __off__. |
| + |
| + {{> TASUB OUTOFPLANE}} |
| + |
| + lists the current value of the outofplane variable |
| Lines 67-104 were replaced by lines 104-196 |
| - 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 |
| + does not yet work in this form). |
| + {{{ |
| + We enter cell values |
| + |
| + > CELL 2.88 2.88 2.88 90 90 90 |
| + |
| + > MAKEUBFROMCELL |
| + |
| + MAKEUBFROMCELL builds a UB matrix from the cell only. With this you can drive to 2 0 0 |
| + |
| + > drive qh 2 0 0 |
| + |
| + This will get you the correct two-theta == a4. You have to search the peak in a3, sgu and sgl and optimize it. |
| + |
| + Once we are at the maximum: |
| + |
| + > REF 2 0 0 |
| + Peak QH QK QL A4 A3 SGL SGU |
| + 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 |
| + |
| + Find the peak 0 4 4 and optimize it. |
| + |
| + ... |
| + |
| + Once we are at its maximum: |
| + |
| + > REF 0 4 4 |
| + Peak QH QK QL A4 A3 SGL SGU |
| + 1 0.00 4.00 4.00 65.31 -87.21 1.25 -5.22 |
| + |
| + Show again the peak list: |
| + |
| + > REF |
| + Peak QH QK QL A4 A3 SGL SGU |
| + 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 |
| + |
| + Calculate the UB matrix, with 2 0 0 as primary peak and 0 4 4 as |
| + secondary peak. |
| + |
| + > MAKEUB 1 2 |
| + 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 |
| + 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 |
| + |
| + the last 3 columns above show the Q values calculated back from the angles. |
| + We drive now to the 2 0 0 peak |
| + |
| + > DR QH 2 0 0 |
| + > PR A4 A3 SGL SGU |
| + A4 = 64.218 |
| + A3 = -87.515 |
| + SGL = 2.258 |
| + SGU = -3.217 |
| + |
| + The value of A4 has changed, because the cell constants do not match the values |
| + given for the first peak. The value of A3 has changed by the same reason, and |
| + in addition, because the the plane given by 2 0 0 and 0 4 4 is now tilted back |
| + into in the scattering plane. For the latter reason SGU and SGL have changed also. |
| + |
| + > DR QH 3 3 3 |
| + > PR A4 A3 SGL SGU |
| + A4 = 82.516 |
| + A3 = -31.215 |
| + SGL = 2.258 |
| + SGU = -3.217 |
| + |
| + note that the values for SGU and SGU have not changed. The will not change |
| + as long as we stay in the scattering plane (no drives to Q3) and as long |
| + as the UB matrix has not changhed. |
| + |
| + > REF 3 3 3 |
| + Peak QH QK QL A4 A3 SGL SGU |
| + 3 3.00 3.00 3.00 82.32 -31.25 2.26 -3.22 |
| + > MAKEUB C 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 |
| + 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 |
| + |
| + We have calculated a new UB matrix, based on the peak 3 3 3 as primary and the |
| + 0 4 4 as secondary peak. The UB matrix has not changed, as we were already exactly |
| + at 3 3 3. |
LIN