| Line 1 was replaced by line 1 |
| - !UB Matrix for Triple Axis Instruments |
| + !UB Matrix for Triple Axis Instruments |
| Line 3 was replaced by line 3 |
| - {{> CELL ''a b c alpha beta gamma''}} |
| + {{> CELL ''a b c alpha beta gamma''}} |
| Lines 5-7 were replaced by lines 5-7 |
| - 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. |
| + 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. |
| Line 9 was replaced by line 9 |
| - {{> PEAK ''qh qk ql a4 a3 sgl sgu''}} |
| + {{> PEAK ''qh qk ql a4 a3 sgl sgu''}} |
| Lines 11-16 were replaced by lines 11-16 |
| - 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. |
| + 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. |
| Line 18 was replaced by line 18 |
| - {{> PEAK ''peak qh qk ql a4 a3 sgl sgu''}} |
| + {{> PEAK ''peak qh qk ql a4 a3 sgl sgu''}} |
| Line 20 was replaced by line 20 |
| - The same as above, but a named entry is overwritten. If another |
| + The same as above, but a named entry is overwritten. If another |
| Line 23 was replaced by line 23 |
| - {{> PEAK CLEAR ''peak''}} |
| + {{> PEAK CLEAR ''peak''}} |
| Line 25 was replaced by line 25 |
| - Remove the named peak. |
| + Remove the named peak. |
| Line 27 was replaced by line 27 |
| - {{> REAK CLEAR}} |
| + {{> REAK CLEAR}} |
| Line 29 was replaced by line 29 |
| - Remove all peaks. |
| + Remove all peaks. |
| Lines 31-107 were replaced by lines 31-108 |
| - {{> 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 calcualted 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 |
| + {{> 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 calcualted 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 |
LIN