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processing:compute_gvectors
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processing:compute_gvectors [2019/12/05 13:03] smerkel |
processing:compute_gvectors [2023/03/14 14:29] (current) smerkel |
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| At the end of the calibration, the imaginary lines should now be completely straight (if you don't have strain). If they are not, you have more work to do. | At the end of the calibration, the imaginary lines should now be completely straight (if you don't have strain). If they are not, you have more work to do. | ||
| - | Save the experimental parameters with ''Transformation –> Save Parameters'', with a [[fileformat:prm|.par]] [[fileformat:prm|.prm]] extension preferably. You will be able to use those for the rest of the processing of the current experiment. | + | Save the experimental parameters with ''Transformation –> Save Parameters'', with a [[fileformat:prm|.prm]] extension preferably. You will be able to use those for the rest of the processing of the current experiment. |
| You are ready for G-vectors calculations. | You are ready for G-vectors calculations. | ||
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| Note that this information is not saved in the //.gve// file. G-vectors do not know which crystal they belong to. | Note that this information is not saved in the //.gve// file. G-vectors do not know which crystal they belong to. | ||
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| + | ===== Optionnal step: better list of g-vectors based on cif file ===== | ||
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| + | In some cases (complex silicates with many peaks, multi-phase indexing, etc) it can be useful to have a better list of peaks in the g-vector file. This list should be calculated from a CIF file for the phase you will try to index. | ||
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| + | The procedure is a bit tedious, as follow: | ||
| + | * Create a CIF file for the phase you are trying to index, with the proper unit cell parameters and atomic positions, | ||
| + | * Use the [[processing:list-peaks-from-cif|timelessPeaksFromCIF]] to generate a list of peaks, with h, k, l, intensity, ds, and 2theta | ||
| + | * Peaks | ||
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processing/compute_gvectors.1575551006.txt.gz · Last modified: 2019/12/05 13:03 by smerkel
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