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processing:compute_gvectors

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processing:compute_gvectors [2019/05/16 06:27] – smerkelprocessing:compute_gvectors [2023/03/14 15:29] (current) – smerkel
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 ===== Loading peaks ===== ===== Loading peaks =====
  
-ImageD11 can be started by typing the following command in a terminal+For calculating the G vectors, we use [[software:imaged11|ImageD11]]. The software can be started by typing the following command in a terminal:
    ImageD11_gui.py    ImageD11_gui.py
  
-Peaks found during [[processing:search_for_peaks|peak search]] can be loaded by clicking on ''Transformation –> Load filtered peaks'' and choose the corresponding ''.flt'' file. You can display the peaks by calling the corresponding menu item in ''Transformation''.  You can either plot peaks in the 2D diffraction geometry (y/z plot), or after transforming detector peak positions into diffraction 2θ and the azimuth η angles (2θ/η plot).+Peaks found during [[processing:search_for_peaks|peak search]] can be loaded by clicking on ''Transformation –> Load filtered peaks'' and choosing the corresponding ''.flt'' file. You can display the peaks by calling the corresponding menu item in ''Transformation''.  You can either plot peaks in the 2D diffraction geometry (y/z plot), or after transforming detector peak positions into diffraction 2θ and the azimuth η angles (2θ/η plot).
  
 If things look weird after you switch from (y/z) to 2θ/η plots of vice-versa, trying calling the ''Clear plot'' button at the bottom of the interface. ''Clear'' does only erase the plot, the data is still there. If things look weird after you switch from (y/z) to 2θ/η plots of vice-versa, trying calling the ''Clear plot'' button at the bottom of the interface. ''Clear'' does only erase the plot, the data is still there.
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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:imageD11_pars|.par]] or [[fileformat:imageD11_pars|.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.
 +
 +
 +===== Optionnal step: better list of g-vectors based on cif file =====
 +
 +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.
 +
 +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
 +
  
processing/compute_gvectors.1557980854.txt.gz · Last modified: by smerkel