| Line 9 was replaced by line 9 |
| - {{> REF ''qh qk ql a4 a3 sgl sgu''}} |
| + {{> PEAK ''qh qk ql a4 a3 sgl sgu''}} |
| Line 18 was replaced by line 18 |
| - {{> REF ''peak qh qk ql a4 a3 sgl sgu''}} |
| + {{> PEAK ''peak qh qk ql a4 a3 sgl sgu''}} |
| Line 23 was replaced by line 23 |
| - {{> REF CLEAR ''peak''}} |
| + {{> PEAK CLEAR ''peak''}} |
| Line 27 was replaced by line 27 |
| - {{> REF CLEAR}} |
| + {{> REAK CLEAR}} |
| At line 63 added 44 lines. |
| + |
| + 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