| At line 30 added 4 lines. |
| + {{> PEAK}} |
| + |
| + List all peaks. |
| + |
| Line 33 was replaced by lines 37-38 |
| - Calculate and print out the UB matrix. ''peak1'' is used |
| + Calculate and print out the UB matrix, as well as the |
| + peak list with qhkl values calculated back. ''peak1'' is used |
| At line 51 added 4 lines. |
| + {{> CALCUB}} |
| + |
| + Just list again the UB matrix and the full peak list. |
| + |
| Lines 67-104 were replaced by lines 76-163 |
| - 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 |
| + |
| + 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 its 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 |
| + |
| + Show again the peak list: |
| + |
| + > PEAK |
| + 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 |
| + |
| + Calculate the UB matrix, with 2 0 0 as primary peak and 0 4 4 as |
| + secondary peak. |
| + |
| + > 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 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 |
| + |
| + make the calculated UB matrix active. 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. |
| + |
| + > PEAK 3 3 3 |
| + Peak QH QK QL A4 A3 SGL SGU |
| + C 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 |
| + 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 |
| + |
| + 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