Changeset 2390 for Tutorials/SAseqref


Ignore:
Timestamp:
Jul 28, 2016 2:18:10 PM (7 years ago)
Author:
vondreele
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File:
1 edited

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  • Tutorials/SAseqref/Sequential Refinement of Small Angle Scattering Data.htm

    r1742 r2390  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>18</o:Revision>
     27  <o:Revision>19</o:Revision>
    2828  <o:TotalTime>2550</o:TotalTime>
    2929  <o:Created>2014-05-03T14:24:00Z</o:Created>
    30   <o:LastSaved>2015-03-19T16:41:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T18:48:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>1532</o:Words>
    33   <o:Characters>8734</o:Characters>
     32  <o:Words>1531</o:Words>
     33  <o:Characters>8730</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>72</o:Lines>
    3636  <o:Paragraphs>20</o:Paragraphs>
    37   <o:CharactersWithSpaces>10246</o:CharactersWithSpaces>
    38   <o:Version>15.00</o:Version>
     37  <o:CharactersWithSpaces>10241</o:CharactersWithSpaces>
     38  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
    4040 <o:OfficeDocumentSettings>
    … …  
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    … …  
    12281235in intensity; there may be a header with metadata information in the front of
    12291236this file.<span style='mso-spacerun:yes'>  </span>It will read multiple files
    1230 from a single directory. Change the file directory to <b style='mso-bidi-font-weight:
    1231 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1232 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1233 mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>SAseqref</span></span></b><span
     1237from a single directory. Change the file directory to <span class=SpellE><b
     1238style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1239mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1240Calibri;mso-bidi-theme-font:minor-latin'>SAseqref</span></b></span><b
     1241style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1242mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1243Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    12341244style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12351245mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
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    13191329style='mso-spacerun:yes'> </span></p>
    13201330
    … …  
    14131423
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     1431v:shapes="_x0000_i1051"><![endif]></span><span
    14221432style='mso-spacerun:yes'> </span></p>
    14231433
    … …  
    16041614
    16051615<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    16111621src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image013.png"
    1612 v:shapes="_x0000_i1044"><![endif]></span></p>
     1622v:shapes="Picture_x0020_13"><![endif]></span></p>
    16131623
    16141624<p class=MsoNormal><span style='mso-no-proof:yes'><o:p>&nbsp;</o:p></span></p>
    … …  
    16291639<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16301640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Structure
    1631 factor</span></b> to <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1632 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1633 mso-hansi-theme-font:minor-latin'>Hard</span></b></span><b style='mso-bidi-font-weight:
    1634 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1635 minor-latin;mso-hansi-theme-font:minor-latin'> sphere</span></b> and set the <b
     1641factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1642style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1643mso-hansi-theme-font:minor-latin'>Hard sphere</span></b> and set the <b
    16361644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16371645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SF <span
    … …  
    16421650
    16431651<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1644  id="_x0000_i1043" type="#_x0000_t75" style='width:384.75pt;height:358.5pt;
    1645  visibility:visible;mso-wrap-style:square'>
     1652 id="Picture_x0020_14" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:384.75pt;
     1653 height:358.5pt;visibility:visible;mso-wrap-style:square'>
    16461654 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image014.png"
    16471655  o:title=""/>
    16481656</v:shape><![endif]--><![if !vml]><img width=513 height=478
    16491657src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image014.png"
    1650 v:shapes="_x0000_i1043"><![endif]></span></p>
     1658v:shapes="Picture_x0020_14"><![endif]></span></p>
    16511659
    16521660<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    16991707<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    17001708
    1701 <p class=MsoNormal><span class=GramE>to</span> give a pretty nice initial fit.</p>
     1709<p class=MsoNormal>to give a pretty nice initial fit.</p>
    17021710
    17031711<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17141722<p class=MsoNormal>We can be brave and set all six <b style='mso-bidi-font-weight:
    17151723normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1716 minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span
    1717 class=GramE>boxes</span> (NB: the one for <b style='mso-bidi-font-weight:normal'><span
    1718 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1719 mso-hansi-theme-font:minor-latin'>Matrix Volume fraction</span></b> currently
    1720 does not operate – ignore it). Then do <b style='mso-bidi-font-weight:normal'><span
    1721 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1722 mso-hansi-theme-font:minor-latin'>Models/Fit</span></b>; the least squares very
    1723 quickly minimizes to give</p>
     1724minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> boxes (NB: the
     1725one for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Matrix
     1727Volume fraction</span></b> currently does not operate – ignore it). Then do <b
     1728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Models/Fit</span></b>;
     1730the least squares very quickly minimizes to give</p>
    17241731
    17251732<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17851792<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    17861793style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1787 mso-hansi-theme-font:minor-latin'>Set <span class=GramE>All</span></span></b>,
    1788 all boxes will be checked showing selection of the data sets. Then press <b
    1789 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1790 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
    1791 a new dialog box will appear</p>
     1794mso-hansi-theme-font:minor-latin'>Set All</span></b>, all boxes will be checked
     1795showing selection of the data sets. Then press <b style='mso-bidi-font-weight:
     1796normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1797minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; a new dialog box
     1798will appear</p>
    17921799
    17931800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18361843
    18371844<p class=MsoNormal>Note the comment in the plot status bar: double click on the
    1838 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1839 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
    1840 class=GramE>;Volume</span></span></b> and a new plot will appear.</p>
     1845<span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1846style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1847mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> and a new plot
     1848will appear.</p>
    18411849
    18421850<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18641872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>fraction</span></b>
    18651873and the plot will be redrawn (it may require selection of another column &amp;
    1866 then <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1867 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
    1868 class=GramE>;Volume</span></span></b> to make it appear).</p>
     1874then <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1875style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1876mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> to make it
     1877appear).</p>
    18691878
    18701879<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18801889
    18811890<p class=MsoNormal>It is gratifying how this relation between Volume and the
    1882 composition is linear. You can now determine the slope &amp; intercept (or fit
    1883 to some other function!) directly with GSAS-II; do <b style='mso-bidi-font-weight:
     1891composition is linear. You can now determine the slope &amp; intercept (or fit to
     1892some other function!) directly with GSAS-II; do <b style='mso-bidi-font-weight:
    18841893normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18851894minor-latin;mso-hansi-theme-font:minor-latin'>Parametric Fit/Add function</span></b>
    … …  
    18891898
    18901899<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1891  id="_x0000_i1031" type="#_x0000_t75" style='width:465pt;height:225pt;
    1892  visibility:visible;mso-wrap-style:square'>
     1900 id="Picture_x0020_26" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:465pt;
     1901 height:225pt;visibility:visible;mso-wrap-style:square'>
    18931902 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image026.png"
    18941903  o:title=""/>
    18951904</v:shape><![endif]--><![if !vml]><img width=620 height=300
    18961905src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image026.png"
    1897 v:shapes="_x0000_i1031"><![endif]></span></p>
     1906v:shapes="Picture_x0020_26"><![endif]></span></p>
    18981907
    18991908<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    19051914style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19061915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sequential
    1907 results</span></b> table. Select <b style='mso-bidi-font-weight:normal'><span
    1908 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1909 mso-hansi-theme-font:minor-latin'>0<span class=GramE>;Volume</span></span></b>
    1910 and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1916results</span></b> table. Select <span class=GramE><b style='mso-bidi-font-weight:
     1917normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1918minor-latin;mso-hansi-theme-font:minor-latin'>0;Volume</span></b></span> and
     1919the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19111920mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Expression
    19121921Editor</span></b> will reappear.</p>
    … …  
    19231932<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    19241933
    1925 <p class=MsoNormal>Next enter the function you wish to use in fitting <b
    1926 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1927 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0<span
    1928 class=GramE>:Volume</span></span></b>; enter <b style='mso-bidi-font-weight:
     1934<p class=MsoNormal>Next enter the function you wish to use in fitting <span
     1935class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1936"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1937minor-latin'>0:Volume</span></b></span>; enter <b style='mso-bidi-font-weight:
    19291938normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19301939minor-latin;mso-hansi-theme-font:minor-latin'>m*<span class=SpellE>x+b</span></span></b>
    … …  
    19551964mso-hansi-theme-font:minor-latin'>b</span></b> &amp; <b style='mso-bidi-font-weight:
    19561965normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1957 minor-latin;mso-hansi-theme-font:minor-latin'>m</span></b> select <span
    1958 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1959 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1960 minor-latin'>Free</span></b></span>; these will be the parameters for your fit.
    1961 For <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1962 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>x</span></b>
    1963 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1966minor-latin;mso-hansi-theme-font:minor-latin'>m</span></b> select <b
     1967style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Free</span></b>;
     1969these will be the parameters for your fit. For <b style='mso-bidi-font-weight:
     1970normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1971minor-latin;mso-hansi-theme-font:minor-latin'>x</span></b> select <b
     1972style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19641973mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Global</span></b>;
    19651974a new dialog box will appear giving you two choices.</p>
    19661975
    19671976<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1968  id="_x0000_i1028" type="#_x0000_t75" style='width:468.75pt;height:187.5pt;
    1969  visibility:visible;mso-wrap-style:square'>
     1977 id="Picture_x0020_29" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468.75pt;
     1978 height:187.5pt;visibility:visible;mso-wrap-style:square'>
    19701979 <v:imagedata src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image029.png"
    19711980  o:title=""/>
    19721981</v:shape><![endif]--><![if !vml]><img width=625 height=250
    19731982src="Sequential%20Refinement%20of%20Small%20Angle%20Scattering%20Data_files/image029.png"
    1974 v:shapes="_x0000_i1028"><![endif]></span></p>
     1983v:shapes="Picture_x0020_29"><![endif]></span></p>
    19751984
    19761985<p class=MsoNormal><o:p>&nbsp;</o:p></p>
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