Changeset 3451 for Tutorials


Ignore:
Timestamp:
Jun 25, 2018 4:23:51 PM (3 years ago)
Author:
toby
Message:

seq refine: update tutorial, Py3 bug

File:
1 edited

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  • Tutorials/SeqRefine/SequentialTutorial.htm

    r3089 r3451  
    16091609the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16101610major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
    1611 style='mso-bidi-font-weight:bold'>item</span> in the data tree and the <b><span
    1612 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1613 mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> </b><span
     1611style='mso-bidi-font-weight:bold'>item</span> in the data tree and
     1612then in the <b>Select tab</b> menu use the <b>Histogram/Phase</b> <span
    16141613style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
    16151614style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
     
    18121811style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
    18131812are several additional variables that should now be added. One should always
    1814 refine a sample displacement parameter or rarely a zero correction. In this
     1813refine a sample displacement parameter (or rarely one refines a zero correction.) In this
    18151814case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
    18161815style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     
    20422041style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
    20432042terms. While here, to simplify convergence for the sequential refinement, where
    2044 lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn
    2045 off the refinement of the three size and mustrain terms and the phase fraction</span>.
     2043lattice constants change significantly, <B>turn
     2044off</B> the refinement of the <b>three size and mustrain terms and the phase fraction</b>.
    20462045The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20472046mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
     
    27342733<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    27352734style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2736 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
     2735style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2736</span></span></span><![endif]>Likewise, in the Sample Parameters tree item
    27372737<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
    27382738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     
    27472747style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    27482748style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
    2749 Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
     2749Phase parameters <span style='mso-bidi-font-weight:bold'> in the Data
     2750section, add the three
    27502751broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
    27512752style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    27522753mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
    27532754major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
    2754 style='mso-bidi-font-weight:bold'>CuO phase, add the single sample broadening
     2755style='mso-bidi-font-weight:bold'>CuO phase, add refinement of the single sample broadening
    27552756term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
    27562757normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    27732774values between 13.8 and 17.</p>
    27742775
     2776<h1>Step 8: Further sequential refinements. </h1>
     2777
    27752778<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    27762779
     
    27812784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    27822785mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
    2783 fraction</span></b> checkbox and do <b style='mso-bidi-font-weight:normal'><span
    2784 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2785 mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/C</span></b><b
     2786fraction</span></b> checkbox in the Phase/Data tab. Do this for each
     2787Phase followed by use of <b style='mso-bidi-font-weight:normal'><span
     2788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     2789mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/</span></b><b
    27862790style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2787 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>opy Flags</span></b>
    2788 from the menu for both phases. However, if the refinement is attempted it will
    2789 proceed but will not constrain the two phase fractions to sum to one for all
    2790 but the 1<sup>st</sup> histogram. See <b style='mso-bidi-font-weight:normal'><span
    2791 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2792 mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>::constr0</span></b>,
    2793 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2794 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
    2795 major-latin'>1:*:Scale</span></b> and <b style='mso-bidi-font-weight:normal'><span
    2796 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2797 mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>0:*:Scale</span></b>
    2798 below.</p>
    2799 
    2800 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    2801 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82" o:spid="_x0000_i1032"
    2802  type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
    2803  mso-wrap-style:square'>
    2804  <v:imagedata src="SequentialTutorial_files/image048.png" o:title=""/>
    2805 </v:shape><![endif]--><![if !vml]><img width=576 height=330
    2806 src="SequentialTutorial_files/image080.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
    2807 
    2808 <p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
    2809 
    2810 <p class=MsoNormal style='margin-left:.5in'>To fix this, one additional step is
    2811 needed to switch the constraints to work properly. Note that constraint we
    2812 defined before (on <b style='mso-bidi-font-weight:normal'><span
    2813 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2814 mso-hansi-theme-font:major-latin'>0:0:Scale</span></b> and <b style='mso-bidi-font-weight:
    2815 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2816 major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>) pertains
    2817 only to the first histogram. Also a constraint is ignored if none of the
    2818 variables in it are included in the refinement, so this constraint only affects
    2819 the first histogram. We could set up a constraint for each histogram that has
    2820 been added, but this would be rather tedious to set up. The alternate is to set
    2821 up a constraint where a wildcard (<span style='font-family:Courier'>*</span>)
    2822 is used. Wildcards only apply to sequential fits and causes the current
    2823 histogram number to be inserted for the <span style='font-family:Courier'>*</span>
    2824 when each histogram is used. </p>
     2791mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy
     2792Flags</span></b>. However, a constraint is still needed as before, but
     2793to be applied to each histogram. Constraints entered with a specific histogram
     2794number, as was done before, will be ignored. For sequential
     2795refinements, only constraints where the histogram number is specified
     2796as "*" are used.
    28252797
    28262798<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
     
    28792851<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    28802852
    2881 <p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
    2882 refining the with first histogram, so <span style='mso-bidi-font-weight:bold'>press
    2883 the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2853<p class=MsoListParagraphCxSpMiddle>These two constraints do not
     2854interfere, since the first will be used during a non-sequential
     2855refinement and the second is used only for sequential fits, but if
     2856desired the first constraint can be deleted by pressing the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    28842857major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
    28852858style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
    2886 it.</p>
    2887 
    2888 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
    2889 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2890  id="Picture_x0020_86" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:6in;
    2891  height:137.25pt;visibility:visible;mso-wrap-style:square'>
    2892  <v:imagedata src="SequentialTutorial_files/image055.png" o:title=""/>
    2893 </v:shape><![endif]--><![if !vml]><img width=576 height=183
    2894 src="SequentialTutorial_files/image083.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
     2859it, but this is optional.</p>
    28952860
    28962861<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29022867mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
    29032868refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
    2904 Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
     2869Five new columns appear at the end of the table for <b style='mso-bidi-font-weight:
    29052870normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    29062871major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
    2907 by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
     2872by the constraint) and the selected variables, <b style='mso-bidi-font-weight:
    29082873normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    29092874major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
    29102875style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2911 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
     2876mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. Also
     2877included are the weight fractions for each phase. Note that the phase
     2878fractions all add to one.
    29122879Changes to the R<sub>wp</sub> values are quite small, even though the value for
    29132880the minor phase changes significantly. This indicates that the refinement is
    2914 relatively insensitive to these values. There are now values for all three
    2915 columns and the two scales add to one.</p>
     2881relatively insensitive to these values.
     2882</p>
    29162883
    29172884<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    29222889</v:shape><![endif]--><![if !vml]><img width=576 height=264
    29232890src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
     2891
     2892<h1>Step 9: Complete the sequential refinement. </h1>
     2893
     2894<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
    29242895
    29252896<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
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