Changeset 3089 for Tutorials


Ignore:
Timestamp:
Sep 19, 2017 1:25:30 PM (4 years ago)
Author:
vondreele
Message:

cleanup

Location:
Tutorials/SeqRefine
Files:
26 added
28 deleted
2 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/SeqRefine/SequentialTutorial.htm

    r3088 r3089  
    2323  <o:Author>B Toby</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>2</o:Revision>
    26   <o:TotalTime>572</o:TotalTime>
     25  <o:Revision>3</o:Revision>
     26  <o:TotalTime>575</o:TotalTime>
    2727  <o:Created>2017-09-19T17:37:00Z</o:Created>
    28   <o:LastSaved>2017-09-19T17:37:00Z</o:LastSaved>
    29   <o:Pages>25</o:Pages>
     28  <o:LastSaved>2017-09-19T18:23:00Z</o:LastSaved>
     29  <o:Pages>1</o:Pages>
    3030  <o:Words>3633</o:Words>
    31   <o:Characters>20712</o:Characters>
     31  <o:Characters>20711</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>172</o:Lines>
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    16461645
     
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    16801679
    16811680<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
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    17191718
    17201719<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
     
    17431742<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    17441743
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    1758 src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also
    1759 <span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
    1760 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1761 mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight:
    1762 bold'>entry</span> under <b style='mso-bidi-font-weight:normal'><span
    1763 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1764 mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the
    1765 GSAS-II data tree (for a Mac, you will likely need to click on the triangle to
    1766 the left of the entry to “open” the tree item.) Confirm that <b
     1744<p class=MsoListParagraphCxSpMiddle>Also <span style='mso-bidi-font-weight:
     1745bold'>select<b> </b>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
     1746mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span>
     1747</b><span style='mso-bidi-font-weight:bold'>entry</span> under <b
    17671748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1768 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background function</span></b>
    1769 should already be set as <b style='mso-bidi-font-weight:normal'><span
    1770 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1771 mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b
    1772 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1749mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
     1750OH_00.fxye Bank 1</span></b> in the GSAS-II data tree (for a Mac, you will
     1751likely need to click on the triangle to the left of the entry to “open” the
     1752tree item.) Confirm that <b style='mso-bidi-font-weight:normal'><span
     1753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     1754mso-hansi-theme-font:major-latin'>Background function</span></b> should already
     1755be set as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1756mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b>
     1757and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17731758mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
    17741759flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
     
    18541839OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
    18551840shows the “Rietveld plot” and zooming in on different regions of the pattern
    1856 provides insight on how the fit could be improved. You can alter the view to show
    1857 the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:normal'><span
    1858 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1859 mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle this). The
    1860 background is not well fit in the low angle range and examination shows a
    1861 “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more easily fit
    1862 by adding a background peak than extra terms to the background function. <span
    1863 style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
     1841provides insight on how the fit could be improved. You can alter the view to
     1842show the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:
     1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1844major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle
     1845this). The background is not well fit in the low angle range and examination
     1846shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
     1847easily fit by adding a background peak than extra terms to the background
     1848function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
    18641849style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    18651850mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
     
    18941879 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
    18951880</v:shape><![endif]--><![if !vml]><img width=576 height=298
    1896 src="SequentialTutorial_files/image014.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
     1881src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
    18971882
    18981883<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
     
    19011886<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    19021887
    1903 <p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone this
    1904 until later, we can also start on improving the peak fit. We will do this by
    1905 varying the sample broadening for the major phase (since the instrumental terms
    1906 are very good.) <span style='mso-bidi-font-weight:bold'>Select the first phase
    1907 (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1888<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone
     1889this until later, we can also start on improving the peak fit. We will do this
     1890by varying the sample broadening for the major phase (since the instrumental
     1891terms are very good.) <span style='mso-bidi-font-weight:bold'>Select the first
     1892phase (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19081893major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
    19091894style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
     
    19871972 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
    19881973</v:shape><![endif]--><![if !vml]><img width=576 height=494
    1989 src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
     1974src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
    19901975
    19911976<h1>Step 2: Prepare for sequential fit. </h1>
     
    20392024 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
    20402025</v:shape><![endif]--><![if !vml]><img width=576 height=219
    2041 src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
     2026src="SequentialTutorial_files/image067.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
    20422027
    20432028<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    20692054 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
    20702055</v:shape><![endif]--><![if !vml]><img width=576 height=462
    2071 src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
     2056src="SequentialTutorial_files/image068.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
    20722057
    20732058<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    21152100 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
    21162101</v:shape><![endif]--><![if !vml]><img width=576 height=404
    2117 src="SequentialTutorial_files/image022.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
     2102src="SequentialTutorial_files/image069.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
    21182103
    21192104<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    21372122 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
    21382123</v:shape><![endif]--><![if !vml]><img width=576 height=282
    2139 src="SequentialTutorial_files/image024.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
     2124src="SequentialTutorial_files/image070.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
    21402125
    21412126<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    22192204 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
    22202205</v:shape><![endif]--><![if !vml]><img width=576 height=295
    2221 src="SequentialTutorial_files/image028.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
     2206src="SequentialTutorial_files/image071.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
    22222207
    22232208<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    22682253 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
    22692254</v:shape><![endif]--><![if !vml]><img width=576 height=494
    2270 src="SequentialTutorial_files/image030.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
     2255src="SequentialTutorial_files/image072.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
    22712256
    22722257<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
     
    22862271 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
    22872272</v:shape><![endif]--><![if !vml]><img width=576 height=494
    2288 src="SequentialTutorial_files/image032.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
     2273src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
    22892274
    22902275<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
    22912276normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2292 major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the contrast
    2293 &amp; zoomed in to a location that shows the effect of temperature on the peak
    2294 positions.</p>
     2277major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
     2278contrast &amp; zoomed in to a location that shows the effect of temperature on
     2279the peak positions.</p>
    22952280
    22962281<h1>Step 4: Import the remaining datasets and duplicate information across
     
    22992284<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    23002285
    2301 <p class=MsoNormal>In this step we bring in the remaining data, duplicate the
    2302 histogram parameters as well as the phase/histogram parameters and set up to
    2303 perform a sequential fit. </p>
     2286<p class=MsoNormal>In this step we bring in the remaining data, duplicate the histogram
     2287parameters as well as the phase/histogram parameters and set up to perform a
     2288sequential fit. </p>
    23042289
    23052290<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
     
    23392324normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    23402325major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
    2341 have not been changed in this exercise and are all read from the same instrument
    2342 parameter file, but there is no harm in copying them, so the default entries do
    2343 not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
    2344 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2345 mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all parameters are
    2346 copied except measurement information such as setting angles, temperature, etc.
    2347 </p>
     2326have not been changed in this exercise and are all read from the same
     2327instrument parameter file, but there is no harm in copying them, so the default
     2328entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
     2329</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2330major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
     2331parameters are copied except measurement information such as setting angles,
     2332temperature, etc. </p>
    23482333
    23492334<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    24272412
    24282413<p class=MsoNormal>At this point we determine which histograms will be used in
    2429 the fit and set that the resulting parameters from the results of each
    2430 refinement will be used for the subsequent refinements.</p>
     2414the fit and set that the resulting parameters from the results of each refinement
     2415will be used for the subsequent refinements.</p>
    24312416
    24322417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    24492434 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
    24502435</v:shape><![endif]--><![if !vml]><img width=576 height=223
    2451 src="SequentialTutorial_files/image037.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
    2452 
    2453 <p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
    2454 can be selected (it would be equally valid to skip the first histogram, since
    2455 that has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b>
    2456 </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2457 major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set
    2458 All</span> </b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
     2436src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
     2437
     2438<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can
     2439be selected (it would be equally valid to skip the first histogram, since that
     2440has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
     2441style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     2442mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set All</span>
     2443</b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
    24592444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    24602445mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
     
    24702455 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
    24712456</v:shape><![endif]--><![if !vml]><img width=576 height=216
    2472 src="SequentialTutorial_files/image039.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
     2457src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
    24732458
    24742459<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    26052590  <tr>
    26062591   <td></td>
    2607    <td><img width=572 height=108 src="SequentialTutorial_files/image040.png"
     2592   <td><img width=572 height=108 src="SequentialTutorial_files/image076.png"
    26082593   alt="Text Box: **** ERROR - variable list for this histogram does not match previous&#13;&#10;&#13;&#10;current histogram PWDR OH_04.fxye Bank 1 has 6 variables&#13;&#10;Variables in previous but not in current: 1::D22, 1::D33, 1::D11, &#13;&#10;&#13;&#10;Previous refinement has 7 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 1::Mustrain;i, &#13;&#10;&#13;&#10;"
    26092594   v:shapes="Text_x0020_Box_x0020_3"></td>
     
    26512636 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
    26522637</v:shape><![endif]--><![if !vml]><img width=576 height=330
    2653 src="SequentialTutorial_files/image043.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
    2654 
    2655 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2656 
    2657 <p class=MsoListParagraphCxSpMiddle>The second column shows the weighted
    2658 profile R-factor, from each fit. This shows a steady increase with temperature,
    2659 as might be expected if there were a systematic change in some sample
    2660 parameters, such as strain or background or even atomic coordinates (which have
    2661 not yet been fit). The &#916;&#967;<sup>2</sup> value in the third column shows
    2662 the percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
     2638src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
     2639
     2640<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2641
     2642<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile
     2643R-factor, from each fit. This shows a steady increase with temperature, as
     2644might be expected if there were a systematic change in some sample parameters,
     2645such as strain or background or even atomic coordinates (which have not yet
     2646been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
     2647percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
    26632648(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
    266426492.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
     
    26942679 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
    26952680</v:shape><![endif]--><![if !vml]><img width=576 height=494
    2696 src="SequentialTutorial_files/image045.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
     2681src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
    26972682
    26982683<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    27162701 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
    27172702</v:shape><![endif]--><![if !vml]><img width=576 height=494
    2718 src="SequentialTutorial_files/image047.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
     2703src="SequentialTutorial_files/image079.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
    27192704
    27202705<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
     
    28192804 <v:imagedata src="SequentialTutorial_files/image048.png" o:title=""/>
    28202805</v:shape><![endif]--><![if !vml]><img width=576 height=330
    2821 src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
     2806src="SequentialTutorial_files/image080.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
    28222807
    28232808<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
     
    28462831mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
    28472832bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
    2848 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select
    2849 tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu
    2850 item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span
     2833mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span></b><span
     2834style='mso-bidi-font-weight:bold'> menu item</span>, and then <span
     2835style='mso-bidi-font-weight:bold'>click on the </span><b><span
    28512836style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    28522837mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
     
    28642849 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
    28652850</v:shape><![endif]--><![if !vml]><img width=576 height=368
    2866 src="SequentialTutorial_files/image051.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
    2867 
    2868 <p class=MsoListParagraphCxSpMiddle>There will only be one possible matching
    2869 variable in the next window, so <span style='mso-bidi-font-weight:bold'>select
    2870 that and press </span><b><span style='font-family:"Calibri",sans-serif;
    2871 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
     2851src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
     2852
     2853<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching variable
     2854in the next window, so <span style='mso-bidi-font-weight:bold'>select that and
     2855press </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2856major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
    28722857
    28732858<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    28902875 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
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    2892 src="SequentialTutorial_files/image054.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
     2877src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
    28932878
    28942879<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29072892 <v:imagedata src="SequentialTutorial_files/image055.png" o:title=""/>
    29082893</v:shape><![endif]--><![if !vml]><img width=576 height=183
    2909 src="SequentialTutorial_files/image056.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
     2894src="SequentialTutorial_files/image083.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
    29102895
    29112896<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29362921 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
    29372922</v:shape><![endif]--><![if !vml]><img width=576 height=264
    2938 src="SequentialTutorial_files/image058.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
    2939 
    2940 <p class=MsoListParagraphCxSpMiddle>The last thing we will add to the refinement
    2941 will be atomic parameters. Note that these are handled a bit differently than
    2942 the previous things we have refined. There is only one set of coordinates for
    2943 each phase and these will be refined for each histogram, but are not saved
    2944 individually, except in the summary table.<span style='mso-spacerun:yes'> 
    2945 </span>If we restart the refinement, the coordinates from the last histogram
    2946 will be used to fit the first. The Reverse order checkbox on the Controls
    2947 causes the sequential refinement to start with the last histogram, which would
    2948 avoid this problem. </p>
     2923src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
     2924
     2925<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
     2926refinement will be atomic parameters. Note that these are handled a bit
     2927differently than the previous things we have refined. There is only one set of
     2928coordinates for each phase and these will be refined for each histogram, but
     2929are not saved individually, except in the summary table.<span
     2930style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
     2931from the last histogram will be used to fit the first. The Reverse order
     2932checkbox on the Controls causes the sequential refinement to start with the
     2933last histogram, which would avoid this problem. </p>
    29492934
    29502935<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29872972 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
    29882973</v:shape><![endif]--><![if !vml]><img width=576 height=168
    2989 src="SequentialTutorial_files/image061.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
     2974src="SequentialTutorial_files/image085.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
    29902975
    29912976<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
     
    30122997could be attempted to further improve the refinement quality. In the <b
    30132998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3014 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric
    3015 Fitting and Pseudo Variables for Sequential Fits</span></b> tutorial, functions
    3016 of fitted parameters are computed and plotted and results are fitted to
    3017 equations of state.</p>
     2999mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric Fitting
     3000and Pseudo Variables for Sequential Fits</span></b> tutorial, functions of
     3001fitted parameters are computed and plotted and results are fitted to equations
     3002of state.</p>
    30183003
    30193004</div>
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