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processing:advanced_better_crystallography
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processing:advanced_better_crystallography [2023/12/09 22:13] smerkel created |
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| In the previous section, we described how to perform [[processing:indexing_with_grainspotter|grain indexing with GrainSpotter]] or [[processing:indexing_with_imaged11|grain indexing with ImageD11]]. After some time, you might realize that you are not satisfied with the results and need more advanced tuning of the process. | In the previous section, we described how to perform [[processing:indexing_with_grainspotter|grain indexing with GrainSpotter]] or [[processing:indexing_with_imaged11|grain indexing with ImageD11]]. After some time, you might realize that you are not satisfied with the results and need more advanced tuning of the process. | ||
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| - | Below is an example on how to proceed to improve your indexing. It includes several steps | ||
| - | - Check your expected crystal structures, the corresponding peaks, and your g-vectors input, | ||
| - | - Run loops of GrainSpotter indexings, | ||
| ===== Crystal structure ===== | ===== Crystal structure ===== | ||
| Line 29: | Line 25: | ||
| ===== Updating your GVE file ===== | ===== Updating your GVE file ===== | ||
| + | Now is the time to update your GVE file. At the time of writing, this has to be done somewhat by hand. This could be improved in the future. | ||
| + | Anyway | ||
| + | * Open your GVE file in a text editor, | ||
| + | * Make sure the top line (cell parameters and lattice centering) is sill ok, | ||
| + | * Leave all lines with comments as they are, | ||
| + | * Around line 34, you should see a list of h, k, l, and ds (1/d). Replace this list with the list generated with [[processing:list-peaks-from-cif|timelessPeaksFromCIF]] (you may have to adjust the format) | ||
| + | * Do not change anything below the line starting with ''# gx gy gz xc yc ds eta omega spot3d_id xl yl zl''. Those are your experimental g-vectors, | ||
| + | * Save your GVE under a new name. | ||
| + | You are then ready to go. | ||
processing/advanced_better_crystallography.1702160000.txt.gz ยท Last modified: 2023/12/09 22:13 by smerkel
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