Changes between Version 8 and Version 9 of DemoAutoIndex


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Timestamp:
Aug 1, 2011 10:17:13 AM (11 years ago)
Author:
vondreele
Comment:

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  • DemoAutoIndex

    v8 v9  
    6262=== Step 6: Refine Peak Positions ===
    6363
    64 First, refine the peak intensities and the background. These parameters have their refinement flag turned on by default. Use the menu item '''Peak Fitting/LSQ PeakFit'''. A window will show the progress of the refinement and will close when the least squares is complete.
     64First, refine the peak intensities and the background. These parameters have their refinement flag turned on by default. Use the menu item '''Peak Fitting/LSQ !PeakFit'''. A window will show the progress of the refinement and will close when the least squares is complete. A summary of the refinement is shown on the console window as well.
    6565
    6666Second, add refinement of the peak positions. This can be done by clicking on all the refinement flags for the individual peaks or it is possible to set them all at the same time using this recipe:
     
    7676
    7777Fifth, repeat the refinement. First click on the Peak List item in the data tree and then refine using the '''Peak Fitting/LSQ !PeakFit''' menu item. At this point a good fit should be seen by zooming in on individual peaks. (For example see
    78 [https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d3w7.png this]). The Rwp is ~6%.
     78[https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d3w7.png this]). The Rwp is ~6% as shown on the console window.
    7979
    8080=== Prepare Indexing Peak List ===
     
    8787
    8888Select the Unit Cells List data item. This brings up a window for indexing and cell refinement options
    89 ([https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d4w2.png view]). For the most rapid search (since we know the right answer), select Cubic-P and launch the search using menu item '''Cell Index/Index Cell'''. The search then runs and a list of possible matching cells is shown in the window
     89([https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d4w2.png view]). For the most rapid search (since we know the right answer), select Cubic-P and launch the search using menu item '''Cell Index/Index Cell'''. The search then runs and he console shows a running list of possible cells as they are found; the sorted by M20 list of possible matching cells is shown in the window
    9090([https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d4w3.png view]).
    9191
    9292=== Review Cell Choices ===
    9393
    94 Review the list of cells associated with the Unit Cells List data item. Note that as one selects a unit cell, the generated reflections for that cell are shown in the plot with dashed red lines. Note how the 8.312 A cell generates very many unobserved peaks
     94Review the list of cells associated with the Unit Cells List data item. Note that as one selects a unit cell, the generated reflections for that cell are shown in the plot with dashed red lines. Sliding the cursor over these lines shows a small popup window with the indexed hkl for them. Note how the 8.312 A cell generates very many lines with no corresponding peaks
    9595([https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d4w4.png view])
    96 while the 2.939 A cell generates too few
     96while the 2.939 A cell generates not enough lines to match all the peaks
    9797([https://subversion.xor.aps.anl.gov/trac/pyGSAS/attachment/wiki/DemoAutoIndex/d4w5.png view]).
    9898