Changeset 2842


Ignore:
Timestamp:
May 29, 2017 3:23:29 PM (4 years ago)
Author:
toby
Message:

cleanups: crash in show LS params; show constraint vars; set filters blank. Tutorials: set import to use download directory; Copy of phase/hist parms: remove current hist from selection; cleanup labels; Extensive revisions to SeqRef? tutorial

Files:
1 deleted
12 edited

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  • Tutorials/SeqRefine/SequentialTutorial.htm

    r2390 r2842  
    13921392with a set of closely related models that evolve over the course of the
    13931393measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
    1394 be performed in three different ways: </p>
    1395 
    1396 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
    1397 text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
    1398 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    1399 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
    1400 differing starting parameters for each histogram</p>
    1401 
    1402 <p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
    1403 auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
    1404 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    1405 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
    1406 the same starting parameters for each histogram</p>
    1407 
    1408 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
    1409 text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
    1410 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    1411 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
    1412 the resulting parameters after refinement with a histogram are used as the
    1413 starting point for the next histogram.</p>
    1414 
    1415 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1416 
     1394be performed in two different ways: </p>
     1395<blockquote><DL>
     1396  <DT>A: Where the resulting parameters after refinement with a
     1397    histogram are used as the starting point for the next histogram.
     1398    </DT><DD>When this mode is used, the same parameters must be
     1399      varied in each histogram (phase-based parameters, including
     1400      those in the phase/data tab are forced to be the same, since
     1401      there is only one set of these.) This is commonly used for an
     1402      initial refinement.
     1403    </DD>
     1404    <DT>B: Where parameters are not copied between histograms.
     1405    </DT><DD>When this is done, the phase-based parameters from
     1406      refinement with each histogram are still used as the
     1407      starting point for the next, but histogram parameters may
     1408      start all at the same place or may be started at different
     1409      values, for example to continue a previous sequential
     1410      refinement to convergence or with more parameters. Note that
     1411      in this case different sets of parameters may be refined for
     1412      each histogram.
     1413    </DD>
     1414<DL></blockquote>
     1415 
    14171416<p class=MsoNormal>In this example, we will fit a temperature series. Note that
    14181417it is also possible to fit a temperature series as a combined refinement and,
     
    14201419Hydrostatic/Elastic strain terms), but a combined refinement would average the
    14211420atomic parameters across all temperatures. A sequential refinement allows each
    1422 data set to determine the atomic parameters; their variation with temperature
    1423 might be of interest.</p>
    1424 
    1425 <p class=MsoNormal>If you have not done so already, start GSAS-II. Some of the
    1426 pictures in this tutorial are from a Mac OSX machine; these illustrate the
    1427 differences in menu location from Windows/Linux machines.<span
    1428 style='mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast'><o:p></o:p></span></p>
     1421histogram to have differing atomic parameters; their variation with temperature
     1422might be of interest. Likewise, the parameters on the phase/data tab,
     1423  such as size/microstrain coefficients, phase fractions, are also
     1424  allowed to be different for each histogram, if varied.</p>
    14291425
    14301426<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    14311427
    14321428<p class=MsoNormal>This example assumes that one is already familiar with use
    1433 of GSAS-II for simple refinements.</p>
     1429of GSAS-II for simple refinements and have started GSAS-II without a project.</p>
     1430Note that most of the screen images shown in this tutorial
     1431  are taken from GSAS-II running on a Mac OS X machine; these
     1432  illustrate that the menus are not located on the data tree or data
     1433  editing windows. </p>
    14341434
    14351435<h1>Step 1: Fit a single temperature. </h1>
     
    16081608<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    16091609
     1610<a name="step1-5"></a>
    16101611<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
    16111612style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     
    16271628<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    16281629
     1630<a name="constraint"></a>
    16291631<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
    16301632style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     
    16461648initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
    16471649are used, we will refine both phase fractions, but constrain their sum to be
    1648 one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
     1650one. (A simpler alternate approach would be to refine only a single
     1651phase fraction.)
     1652To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
    16491653the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16501654major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
    1651 style='mso-bidi-font-weight:bold'>item</span> in the data tree and the <b><span
    1652 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1653 mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> </b><span
     1655style='mso-bidi-font-weight:bold'>item</span> in the data tree. Then
     1656click on the <b>Histogram/Phase</b> tab in the data editing
     1657window. Then in the <b><span
     1658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     1659mso-hansi-theme-font:major-latin'>Edit Constr.</span> </b><span
    16541660style='mso-bidi-font-weight:bold'>menu<span style='mso-spacerun:yes'> 
    1655 </span>item</span>, and then <span style='mso-bidi-font-weight:bold'>click on
     1661<span style='mso-bidi-font-weight:bold'>click on
    16561662the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1657 major-latin;mso-hansi-theme-font:major-latin'>Edit/Add</span> </b><b><span
    1658 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1659 mso-hansi-theme-font:major-latin'>constraint</span></b><span style='mso-bidi-font-weight:
     1663major-latin;mso-hansi-theme-font:major-latin'>Edit Constr/Add
     1664constraint equation</span></b><span style='mso-bidi-font-weight:
    16601665bold'> menu item<b>.</b></span></p>
    16611666
     
    17381743style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    17391744mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
    1740 bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
     1745bold'>, which should open the General Tab. Click on the </span><b><span style='font-family:"Calibri",sans-serif;
    17411746mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
    1742 cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
    1743 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1744 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
    1745 tab). (On a Mac you will likely need to click on the triangle to the left of
     1747cell</span></b><span style='mso-bidi-font-weight:bold'> option</span>
     1748(If the phases are not shown, click on the triangle to the left of
    17461749the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17471750mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
     
    17501753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    17511754mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
    1752 bold'>tab, click on<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
    1753 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>show PWDR
    1754 OH_00.fxye Bank 1</span></b> and <span style='mso-bidi-font-weight:bold'>click
     1755bold'>tab and click
    17551756on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
    17561757mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
     
    17601761<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    17611762mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1051"
    1762  type="#_x0000_t75" style='width:260.25pt;height:99pt;visibility:visible;
     1763 type="#_x0000_t75" style='width:260.25pt;height:120pt;visibility:visible;
    17631764 mso-wrap-style:square'>
    17641765 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
    1765 </v:shape><![endif]--><![if !vml]><img width=347 height=132
     1766</v:shape><![endif]--><![if !vml]><img width=347
    17661767src="SequentialTutorial_files/image108.jpg" v:shapes="Picture_x0020_7"><![endif]></span></p>
    17671768
     
    17791780bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
    17801781mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
    1781 style='mso-bidi-font-weight:bold'>tab, click on<b> </b></span><b><span
    1782 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1783 mso-hansi-theme-font:major-latin'>show PWDR OH_00.fxye Bank 1</span></b> and <span
    1784 style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
     1782style='mso-bidi-font-weight:bold'>tab and click on the<b> </b></span><b><span
    17851783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    17861784mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
    1787 style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
    1788 style='mso-spacerun:yes'>  </span>Also <span style='mso-bidi-font-weight:bold'>click
    1789 on the single<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
    1790 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b>
    1791 (isotropic) term for this second phase.</p>
     1785style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.
    17921786
    17931787<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    18131807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    18141808mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the
    1815 GSAS-II data tree (for a Mac, you will likely need to click on the triangle to
    1816 the left of the entry to “open” the tree item.) Confirm that <b
     1809GSAS-II data tree (again if this is not shown, click on the triangle to
     1810the left of the histogram entry to “open” the tree item.) Confirm that <b
    18171811style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18181812mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background
     
    18471841style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    18481842mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
    1849 bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
     1843bold'>entry</span> for histogram <b style='mso-bidi-font-weight:normal'><span
    18501844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    18511845mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
    18521846style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1853 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/changed</span></b>
     1847mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>New
     1848Tmin</span></b>
    18541849box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
    18551850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    1856 mso-hansi-theme-font:major-latin'>4.5</span>.</b> <b style='mso-bidi-font-weight:
    1857 normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you
    1858 will have to select the data box (it will turn blue) and then enter the number
    1859 (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1860 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>4.5</span></b>)
    1861 and then click on some other box in the window so that the change registers. </p>
    1862 
    1863 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    1864 
    1865 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
    1866 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
    1867 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
    1868  id="Picture_x0020_15" o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute;
    1869  left:0;text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt;
    1870  height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square;
    1871  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
    1872  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
    1873  mso-wrap-distance-bottom:0;mso-position-horizontal:right;
    1874  mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
    1875  mso-position-vertical-relative:margin;mso-width-percent:0;
    1876  mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
    1877  <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
    1878  <w:wrap type="square" anchorx="margin" anchory="margin"/>
    1879 </v:shape><![endif]--><![if !vml]><img width=205 height=315
    1880 src="SequentialTutorial_files/image110.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional:
     1851mso-hansi-theme-font:major-latin'>4.5</span>.</b>
     1852
     1853<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1854
     1855<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'>
     18568. Optional:
    18811857confirm that the initial parameters have been selected correctly for refinement
    18821858using <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
     
    19051881for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
    19061882file name <span style='font-family:Courier'>SeqTut.gpx</span> is assumed here.
    1907 The refinement progresses quickly to a Rw of ~16%. </p>
     1883The refinement progresses quickly to a wR of ~17%. </p>
    19081884
    19091885<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    19131889style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>There
    19141890are several additional variables that should now be added. One should always
    1915 refine a sample displacement parameter or perhaps instead a zero correction. In
    1916 this case, the best choice is to <span style='mso-bidi-font-weight:bold'>add
     1891refine a sample displacement parameter or a zero correction. In
     1892most cases with Debye-Scherrer geometry, the best choice is to <span style='mso-bidi-font-weight:bold'>add
    19171893the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19181894major-latin;mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
     
    19771953bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
    19781954mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
    1979 style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
    1980 style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
    1981 style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
    1982 click on another box to ensure that input is recorded.</p>
     1955style='mso-bidi-font-weight:bold'>) to be refined</span>.
    19831956
    19841957<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    20131986style='mso-bidi-font-weight:bold'>tab</span>, <span style='mso-bidi-font-weight:
    20141987bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
    2015 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span
     1988mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>size</span></b><span
    20161989style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
    20171990mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
     
    20362009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20372010mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
    2038 item, as before. Be sure to click on some other box after clicking on the
    2039 refine flag, so that the setting is recorded. </p>
     2011item, as before.</p>
    20402012
    20412013<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    20722044<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    20732045
    2074 <p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
     2046<p class=MsoListParagraphCxSpMiddle>
     2047Likewise, introduce a peak broadening parameter for the second phase
     2048by clicking on <B>CuO</B> in the data tree and
     2049<span style='mso-bidi-font-weight:bold'>click
     2050on the single<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
     2051mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b>
     2052(isotropic) term for this second phase.</p>
     2053
     2054<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2055
     2056<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'>
     205712. Repeating the refinement causes the wR to
    20752058drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
    20762059style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    20772060mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
    2078 that the goodness of fit (GOF) is 1.16 (corresponding to a reduced <b
     2061that the goodness of fit (GOF) is around 1.1 (corresponding to a reduced <b
    20792062style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
    2080 color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
    2081 While atomic parameters could now be refined, as shown in the plot, this is
    2082 clearly a good enough place to start refinement with all the datasets. </p>
     2063color:black'>&#967;</span></b><sup>2</sup> <1.2) with 23 refined parameters.
     2064While atomic parameters could now be refined, we are already have a good
     2065enough fit to start a refinement with all the datasets,
     2066as the plot clearly shows. </p>
    20832067
    20842068<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
     
    20952079
    20962080<p class=MsoNormal>There is one significant difference between fitting a
    2097 sequence of datasets versus fitting a single data set. Rather than fitting
    2098 lattice constants (for which there will be only one set for each phase in the
     2081sequence of datasets versus fitting a single data set. This is in the
     2082way that lattice constants are fit.
     2083In GSAS-II the lattice constants for each phase are determined from
     2084reciprocal metric tensor terms,
     2085(which are labeled <tt>&lt;p&gt;::Axx</tt> where
     2086<tt>&lt;p&gt;</tt> is phase number
     2087and the <tt>xx</tt> value(s)
     2088depend on the unit cell symmetry) which are added to Hydrostatic/Elastic strain terms
     2089(labeled <tt>&lt;p&gt;:&lt;h&gt;:Dxx</tt>, as above but
     2090<tt>&lt;h&gt;</tt> is the histogram number). Note that there is only
     2091one set of <tt>&lt;p&gt;::Axx</tt> terms for each phase, but there is
     2092a set of <tt>&lt;p&gt;:&lt;h&gt;:Dxx</tt> for each phase <I>and
     2093histogram</I>. Since in most cases in a sequential refinement, one
     2094wants to have differing lattice constants for each histogram,
     2095refinement of the <tt>&lt;p&gt;::Axx</tt> terms  in a sequential
     2096refinement is reported as an error. </p>
     2097<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
     2098
     2099<p class=MsoNormal>
     2100Note that the <tt>&lt;p&gt;::Axx</tt> are controlled by the "Refine
     2101unit cell" option on the Phase/General tab, while the
     2102<tt>&lt;p&gt;:&lt;h&gt;:Dxx</tt> are listed on the Phase/Data tab,
     2103along with all the other parameters where there are values for each
     2104histogram and phase.
     2105
     2106Note that in a sequential fit, there is only one set of l
     2107(for which there will be only one set for each phase in the
    20992108entire refinement), we will use the Hydrostatic/Elastic strain terms
    2100 (parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
     2109(parameters labeled <tt>&lt;p&gt;:&lt;h&gt;:Dxx</tt> where
     2110<tt>&lt;p&gt;</tt> is phase number and
     2111<tt>&lt;h&gt;</tt> is histogram number and the <tt>xx</tt>value(s)
     2112depend on the unit cell symmetry) to treat the change in lattice parameters.
    21012113These items describe the change in lattice parameters and appear in the Phase
    2102 Data tab, where there is a set for each histogram assigned to the phase. We
    2103 will make a switch to use this for the current dataset, in preparation for the
    2104 sequential refinement with all datasets. </p>
     2114Data tab, where there is a set for each histogram assigned to the
     2115phase.</p>
    21052116
    21062117<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    21072118
    2108 <p class=MsoNormal>Also at this point we will temporarily remove variables that
     2119<p class=MsoNormal>We
     2120will make a switch from refining <tt>&lt;p&gt;::Axx</tt> terms to
     2121<tt>&lt;p&gt;:&lt;h&gt;:Dxx</tt> terms for the current dataset,
     2122in preparation for the sequential refinement with all datasets.
     2123Also at this point we will temporarily remove variables that
    21092124could make the fit diverge as the lattice constants shift. As an example, when
    21102125initially fitting a model with peaks that overlap with the observed peaks, but
    21112126not very well, the fit might be improved by a change in the phase fractions
    2112 (that might eliminate our impurity CuO phase) or make peaks quite a bit broader
    2113 than appropriate, these changes are improbable and could result in a model that
    2114 is less correct than the starting point but still be a local LS minimum. In
    2115 such cases the best-fit model may never be found. Accordingly, we will turn off
     2127(which might eliminate our impurity CuO phase) or make peaks quite a bit broader
     2128than appropriate, these changes could result in a model that
     2129is less correct than the starting point but still be a local LS
     2130minimum. After such a change the best-fitting model may never be
     2131found. Accordingly, we will turn off
    21162132refinement of all parameters except those that determine peak positions (the
    2117 Dxx terms) and the overall scale factor. We might include the background terms
     2133Dxx terms) and the overall scale factor. We will also include
     2134refinement of the background terms
    21182135since they are unlikely to affect convergence. </p>
    21192136
     
    21482165style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
    21492166the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2150 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
    2151 tab, <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
    2152 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2153 mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
    2154 bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2155 major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
     2167mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data
     2168tab</span></b>, click on the <b><span
     2169style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     2170mso-hansi-theme-font:major-latin'>D11, D22</span></b><span
    21562171style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
    21572172mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
     
    21622177The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21632178mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
    2164 window should look something like</p>
    2165 
    2166 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
    2167 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2168  id="Picture_x0020_72" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:264.75pt;
    2169  height:254.25pt;visibility:visible;mso-wrap-style:square'>
    2170  <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
    2171 </v:shape><![endif]--><![if !vml]><img width=353 height=339
    2172 src="SequentialTutorial_files/image115.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
     2179window will appear similar to what is below:</p>
     2180
     2181<p class=MsoListParagraphCxSpMiddle>
     2182<img width=353
     2183src="SequentialTutorial_files/image115.png" v:shapes="Picture_x0020_72"></p>
    21732184
    21742185<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    22042215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    22052216mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
    2206 CuO &#946;* angle), but we do not expect this to change much and expect the
    2207 refinement to be relatively insensitive to this, due to the small number of CuO
    2208 peaks that are in the pattern.)</p>
    2209 
    2210 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2211 
    2212 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    2213 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1047"
    2214  type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible;
    2215  mso-wrap-style:square'>
    2216  <v:imagedata src="SequentialTutorial_files/image037.png" o:title="" croptop="2615f"
    2217   cropbottom="5827f" cropleft="4311f" cropright="4217f"/>
    2218 </v:shape><![endif]--><![if !vml]><img width=352 height=337
    2219 src="SequentialTutorial_files/image116.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
     2217CuO &#946;* angle). However, due to the small number of the small number of CuO
     2218peaks that are in the pattern, the refinement to be relatively
     2219insensitive to this parameter and convergence will be more rapid if
     2220this is added to the refinement later.</p>
    22202221
    22212222<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    22232224<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    22242225style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2225 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
     2226style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2227</span></span></span><![endif]>To also simplify the refinement
    22262228at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
    22272229background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
    22282230normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    22292231major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
    2230 histogram tree item and removing checks from all items (be sure to click
    2231 elsewhere in the window before going on to the next step.) </p>
    2232 
    2233 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2234 
    2235 <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_33"
    2236  o:spid="_x0000_s1038" type="#_x0000_t75" style='position:absolute;left:0;
    2237  text-align:left;margin-left:126.25pt;margin-top:682.5pt;width:177.45pt;
    2238  height:234pt;z-index:251684864;visibility:visible;mso-wrap-style:square;
    2239  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
    2240  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
    2241  mso-wrap-distance-bottom:0;mso-position-horizontal:right;
    2242  mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
    2243  mso-position-vertical-relative:margin;mso-width-percent:0;
    2244  mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
    2245  <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2496f"
    2246   cropbottom="6233f" cropleft="6198f" cropright="5868f"/>
    2247  <w:wrap type="square" anchorx="margin" anchory="margin"/>
    2248 </v:shape><![endif]--><![if !vml]><img width=237 height=312
    2249 src="SequentialTutorial_files/image117.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]><span
    2250 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2251  id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:290.25pt;
    2252  height:134.25pt;visibility:visible;mso-wrap-style:square'>
    2253  <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f"
    2254   cropbottom="9111f" cropleft="3592f" cropright="4103f"/>
    2255 </v:shape><![endif]--><![if !vml]><img width=387 height=179
    2256 src="SequentialTutorial_files/image118.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     2232histogram tree item and removing checks the four items that are
     2233refined (overall terms and peak intensity, position and sig.)</p>
    22572234
    22582235<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    22692246<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    22702247
    2271 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    2272 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2273 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
     2248<p class=MsoListParagraphCxSpLast
     2249style='text-indent:-.25in;mso-list:l7 level1 lfo6'>
     2250Optional: One
    22742251can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
    2275 Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
    2276 fit quality does not change, since these parameters are completely equivalent
    2277 to the previous. There may result in very non-zero values for the Dxx
    2278 parameters, but these are much smaller than their uncertainties and are thus
    2279 within noise of zero. </p>
    2280 
    2281 <h1>Step 3: Import the remaining datasets and duplicate information across
     2252Dxx terms for phase 2 and a scale factor.)
     2253Also, while it is not necessary, as a test it is possible to repeat
     2254the refinement. If this is done, the Dxx values will refine to values
     2255very close to zero (within the refinement uncertainties) indicating that the lattice parameters were
     2256already optimal and the quality of the fit (noted by wR or GOF) will
     2257be largely unchanged.
     2258</p>
     2259
     2260<h1>Step 3: Import the remaining datasets
    22822261histograms.</h1>
    22832262
    22842263<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    22852264
    2286 <p class=MsoNormal>In this step we bring in the remaining data, duplicate the
    2287 histogram parameters as well as the phase/histogram parameters and set up to
    2288 perform a sequential fit. </p>
     2265<p class=MsoNormal>In this step we bring in the remaining data and
     2266ensure that the two phases are linked to each new histogram.
     2267</p>
    22892268
    22902269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    23442323
    23452324<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
    2346 all data sets to use the two phases</span>, as before in step 1 #6. </p>
     2325all data sets to use the two phases</span>, as before in <a href="#step1-5">step 1 #5. </a></p>
    23472326
    23482327<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    23692348 <w:wrap type="square" anchorx="margin" anchory="margin"/>
    23702349</v:shape><![endif]--><![if !vml]><img width=209 height=112
    2371 src="SequentialTutorial_files/image121.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional:
     2350src="SequentialTutorial_files/image121.png" align=right hspace=12
     2351 v:shapes="Picture_x0020_18"><![endif]>
     2352<p class=MsoListParagraphCxSpMiddle
     2353style='text-indent:-.25in;mso-list:l5 level1 lfo10'>
     2354Optional:
    23722355Note that the default graphics mode is to display the last dataset read
    23732356in.<span style='mso-spacerun:yes'>  </span>If you want to see the entire
     
    23852368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    23862369mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b>” from the
    2387 pop-up window). The ‘<b style='mso-bidi-font-weight:normal'><span
    2388 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2389 mso-hansi-theme-font:major-latin'>U</span></b>’, ’<b style='mso-bidi-font-weight:
    2390 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2391 major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’, ’<b
    2392 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2393 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
    2394 &amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2395 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
    2396 keys control the appearance of a ‘waterfall plot’. You can then select the ‘<b
    2397 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2398 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
    2399 key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
    2400 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2401 major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
    2402 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2403 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
    2404 keys to change the contrast.</p>
     2370pop-up window). The ‘<b>u</b>’, ‘<b>d</b>’, ‘<b>r</b>’ and ‘<b>l</b>’
     2371keys control the appearance of a ‘‘waterfall plot’’. You can also use
     2372 the ‘<b>c</b>’ key to obtain a contour plot of all the data, as below; in this mode
     2373 the ‘<b>u</b>’ and ‘<b>d</b>’ keys change the upper level on the
     2374 color scale, changing the contrast of the plot.</p>
    24052375
    24062376<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    24122382src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    24132383
    2414 <p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
     2384<p class=MsoListParagraphCxSpLast>Above, I have used the ‘<b style='mso-bidi-font-weight:
    24152385normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2416 major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
    2417 contrast &amp; zoomed in to a location that shows the effect of temperature on
     2386major-latin;mso-hansi-theme-font:major-latin'>d</span></b>’ key to increase the
     2387contrast &amp; zoomed in to a an angular location that shows the effect of temperature on
    24182388the peak positions.</p>
    24192389
    2420 <h1>Step 4: Import the remaining datasets and duplicate information across
    2421 histograms.</h1>
     2390<h1>Step 4: Duplicate parameters across histograms and phase/histogram entries.</h1>
    24222391
    24232392<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    24242393
    2425 <p class=MsoNormal>In this step we bring in the remaining data, duplicate the
    2426 histogram parameters as well as the phase/histogram parameters and set up to
    2427 perform a sequential fit. </p>
     2394<p class=MsoNormal>In this step we make sure that the starting parameters are
     2395the same for all histogram as well as the phase/histogram parameters
     2396(in the Phase/Data tab).</p>
    24282397
    24292398<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
    24302399
    2431 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
    2432 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2433 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
    2434  id="Picture_x0020_19" o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute;
    2435  left:0;text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt;
    2436  height:33pt;z-index:251668480;visibility:visible;mso-wrap-style:square;
    2437  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
    2438  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
    2439  mso-wrap-distance-bottom:0;mso-position-horizontal:right;
    2440  mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
    2441  mso-position-vertical-relative:margin;mso-width-percent:0;
    2442  mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
    2443  <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
    2444  <w:wrap type="square" anchorx="margin" anchory="margin"/>
    2445 </v:shape><![endif]--><![if !vml]><img width=93 height=44
    2446 src="SequentialTutorial_files/image122.jpg" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy
    2447 the histogram parameters from the first histogram to the new ones: <span
    2448 style='mso-bidi-font-weight:bold'>Select the original </span><b><span
    2449 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2450 mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
    2451 style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
     2400<p class=MsoListParagraphCxSpMiddle
     2401style='text-indent:-.25in;mso-list:l5 level1 lfo10'>
     24021. Copy
     2403the histogram parameters to be the same in all histograms: In
     2404this case we have changed limits and varied background and sample
     2405parameter values in the first histogram. We will copy those values to
     2406all histograms. Select the original histogram, entry
     2407<b>PWDR OH_00.fxye Bank 1</b>
     2408and then use the menu command <b><span
    24522409style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    24532410mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
     
    24692426</v:shape><![endif]--><![if !vml]><img width=217 height=212
    24702427src="SequentialTutorial_files/image123.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This
    2471 causes a dialog box where the sections to be copied are selected. We need to
     2428causes a dialog box where the different histogram parameters sets to be copied are selected. We need to
    24722429duplicate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    24732430"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
     
    24772434style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    24782435mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
    2479 Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
    2480 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2481 major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
    2482 have not been changed in this exercise and are all read from the same
    2483 instrument parameter file, but there is no harm in copying them, so the default
    2484 entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
     2436Parameters</span></b> between all histograms.
     2437(Note that the Instrument Parameters
     2438have not been changed in this exercise from what was read from the same
     2439instrument parameter file so they are already the same, but there is no harm in copying them, so the default
     2440entries do not need to be changed.) <span style='mso-bidi-font-weight:bold'>Press<b>
    24852441</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2486 major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
    2487 parameters are copied except measurement information such as setting angles,
    2488 temperature, etc. </p>
     2442major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that
     2443 this action will only copy the initial values the Sample
     2444 Parameters section (including all that can be refined) but will not
     2445 change values such as as setting angles, temperature, etc. </p>
    24892446
    24902447<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    25112468src="SequentialTutorial_files/image124.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    25122469
    2513 <p class=MsoListParagraphCxSpLast>That the copy has been performed can be
    2514 demonstrated by examining any of the additional histogram plots (to see the
    2515 changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
    2516 within each phase. </p>
     2470<p class=MsoListParagraphCxSpLast>It can be confirmed that the copy has been performed
     2471by examining any of the additional histogram plots (to see the
     2472changed lower limit) or looking at Background or Sample Parameter
     2473values in the Data Editing window.</p>
    25172474
    25182475<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    25192476
    2520 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
    2521 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2522 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2523 style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
     2477<p class=MsoListParagraphCxSpFirst
     2478style='text-indent:-.25in;mso-list:l5 level1 lfo10'>2.
     2479<span
     2480style='mso-bidi-font-weight:bold'>
     2481Next we need to copy the Phase/Histogram parameters (in Phase/Data tab)
     2482for each phase:
     2483Select the first phase</span> (<b
    25242484style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25252485mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
    2526 and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2486and click on its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    25272487major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
    2528 style='mso-bidi-font-weight:bold'> tab</span>. Then press the <b><span
     2488style='mso-bidi-font-weight:bold'> tab</span>. When this tab is first
     2489pressed, the first histogram linked to this phase (first entry in the
     2490list at the upper left) is automatically displayed and the parameters
     2491associated with this phase and histogram are displayed. These need to
     2492be copied to every other histogram. To do this select the <b><span
    25292493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    25302494mso-hansi-theme-font:major-latin'>Copy data</span></b><span style='mso-bidi-font-weight:
    2531 bold'> button for </span><b><span style='font-family:"Calibri",sans-serif;
    2532 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
    2533 OH_00.fxye Bank 1</span></b>;</p>
     2495bold'> menu item from the </span><b><span style='font-family:"Calibri",sans-serif;
     2496mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Edit Phase
     2497</span></b>menu. A dialog window then appears to select where to
     2498copy the parameters. Select all histograms by pressing the <b>Set
     2499All</b> button. Then press the <b>OK</b> button.
     2500
     2501<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    25342502
    25352503<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    2536 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1042"
    2537  type="#_x0000_t75" style='width:272.25pt;height:312pt;visibility:visible;
    2538  mso-wrap-style:square'>
    2539  <v:imagedata src="SequentialTutorial_files/image056.png" o:title=""/>
    2540 </v:shape><![endif]--><![if !vml]><img width=363 height=416
    2541 src="SequentialTutorial_files/image125.png" v:shapes="Picture_x0020_16"><![endif]></span><span
    2542 style='mso-spacerun:yes'> </span></p>
    2543 
    2544 <p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
    2545 copy the parameters. At present GSAS-II includes the originating dataset in the
    2546 list, and there is no harm in copying parameters to all histograms (including
    2547 the origin), but this is a good chance to show how the toggle button is used. <span
    2548 style='mso-bidi-font-weight:bold'>Select only the<b> </b></span><b><span
    2549 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2550 mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> entry. Then press the <b><span
    2551 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2552 mso-hansi-theme-font:major-latin'>Toggle All</span></b> button to invert the
    2553 selections. Then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
    2554 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    2555 mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
    2556 
    2557 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2558 
    2559 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    2560 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1041"
    2561  type="#_x0000_t75" style='width:171.75pt;height:158.25pt;visibility:visible;
    2562  mso-wrap-style:square'>
    2563  <v:imagedata src="SequentialTutorial_files/image058.png" o:title="" croptop="3456f"
    2564   cropbottom="9070f" cropleft="5898f" cropright="3179f"/>
    2565 </v:shape><![endif]--><![if !vml]><img width=229 height=211
    2566 src="SequentialTutorial_files/image126.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape
    2567  id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt;
    2568  height:156.75pt;visibility:visible;mso-wrap-style:square'>
    2569  <v:imagedata src="SequentialTutorial_files/image060.png" o:title="" croptop="3744f"
    2570   cropbottom="9050f" cropleft="6461f" cropright="7653f"/>
    2571 </v:shape><![endif]--><![if !vml]><img width=209 height=209
    2572 src="SequentialTutorial_files/image127.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2504mso-no-proof:yes'>
     2505<img width=229
     2506src="SequentialTutorial_files/image126.png"
     2507v:shapes="Picture_x0020_23">
     2508</p>
    25732509
    25742510<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    25752511
    25762512<p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place
    2577 by clicking “Show” for additional banks. </p>
     2513by clicking on different histograms in the list on the upper left of
     2514the Data tab window.</p>
    25782515
    25792516<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    25822519style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    25832520style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2584 style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
    2585 the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
     2521style='mso-bidi-font-weight:bold'>Repeat this copying the
     2522Phase/Histogram parameters within the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
    25862523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    25872524mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
    25882525possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    25892526"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
    2590 major-latin'>Data</span></b> tab.) Then press the <b><span style='font-family:
    2591 "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
    2592 major-latin'>Copy?</span> </b><span style='mso-bidi-font-weight:bold'>button</span>
    2593 and <span style='mso-bidi-font-weight:bold'>select the histograms</span> as
    2594 done in the previous step</p>
     2527major-latin'>Data</span></b> tab.) Then click on the <b>Edit
     2528Phase/Copy data</b> menu item and again select all histograms and
     2529press <b>OK</b> as in the last step.</p>
    25952530
    25962531<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
     
    26002535<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    26012536
    2602 <p class=MsoNormal>At this point we determine which histograms will be used in
    2603 the fit and set that the resulting parameters from the results of each
    2604 refinement will be used for the subsequent refinements.</p>
     2537<p class=MsoNormal>At this point we set which histograms will be used in
     2538the fit and set option that the resulting parameters from the results of each
     2539refinement will be used for the next refinement.</p>
    26052540
    26062541<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    26752610(which are all identical, since they were set with the Copy operations.) The
    26762611first few refinements will go well, but after the temperature has changed
    2677 enough, the starting lattice parameters (determined from the cell and Dxx
    2678 values) will be too far off and the refinements will fail. </p>
     2612enough, the starting lattice parameters (determined from the cell and
     2613with Dxx, where the latter values are near zero) will be too far off
     2614to align with the peaks and the refinements will fail. </p>
    26792615
    26802616<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
     
    26932629major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
    26942630</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2695 major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
    2696 so that refinements have enough cycles to fully adjust to the changes in
    2697 lattice parameters before being used as the starting point for the next
    2698 refinement. </p>
     2631major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> By
     2632increasing the number of cycles, we allow the lattice parameters to
     2633to fully adjust to the current histogram.
     2634</p>
    26992635
    27002636<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
     
    27252661<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
    27262662style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
    2727 the parameters in each refinement will not agree and the refinement will stop
     2663the refined parameters in each refinement will not be the same
     2664and the refinement will stop
    27282665with an error such as this: </p>
    27292666
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    2738   mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
    2739   mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
    2740   mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
    2741   mso-position-horizontal-relative:text;mso-position-vertical:absolute;
    2742   mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
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    2777 " filled="f" strokecolor="#4f81bd">
    2778   <v:path arrowok="t"/>
    2779   <v:textbox>
    2780    <![if !mso]>
    2781    <table cellpadding=0 cellspacing=0 width="100%">
    2782     <tr>
    2783      <td><![endif]>
    2784      <div>
    2785      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
    2786      ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
    2787      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
    2788      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
    2789      histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
    2790      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
    2791      in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
    2792      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
    2793      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
    2794      refinement has 7 variables<o:p></o:p></span></p>
    2795      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
    2796      in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
    2797      <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
    2798      </div>
    2799      <![if !mso]></td>
    2800     </tr>
    2801    </table>
    2802    <![endif]></v:textbox>
    2803   <w:wrap type="topAndBottom"/>
    2804  </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
     2667<p class=MsoListParagraphCxSpLast>
     2668<span style='mso-ignore:vglayout'>
    28052669 <table cellpadding=0 cellspacing=0>
    28062670  <tr>
     
    28142678  </tr>
    28152679 </table>
    2816  </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
    2817 style='mso-ignore:vglayout' clear=ALL>
     2680 </span>
     2681 <br style='mso-ignore:vglayout' clear=ALL>
    28182682(This error results if the parameters for the second phase were not copied in
    28192683part 3 so that the phase fraction and strain broadening are retained for all
     
    28842748R-factor, from each fit. This shows a steady increase with temperature, as
    28852749might be expected if there were a systematic change in some sample parameters,
    2886 such as strain or background or even atomic coordinates (which have not yet
    2887 been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
     2750such as strain or background or even atomic coordinates (all of which have not yet
     2751been individually fit).
     2752 The &#916;&#967;<sup>2</sup> value in the third column shows the
    28882753percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
    2889 (If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
    2890 2.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
    2891 can see that only one refinement failed to converge. However, these shifts are
    2892 still quite small, so that there is no reason to provide further cycles of
    2893 refinement without adding new variable parameters. </p>
     2754(As an example, if &#967;<sup>2</sup> were to change from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
     27552.5). Since the default convergence criterion in the controls is
     2756 0.0001 (or 0.01%) small values, as shown above, indicate the
     2757refinement converged. It is good idea to make sure that shifts are
     2758small, if need be by running further cycles of
     2759refinement, before adding more parameters to be varied. </p>
    28942760
    28952761<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29412807the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    29422808mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
    2943 icon or <span style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
     2809icon and selecting the "s - select x-axis" option or <span
     2810 style='mso-bidi-font-weight:bold'>simply pressing the “</span><b><span
    29442811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    29452812mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
    29462813bold'>” key</span> brings up a menu where the x-axis can be selected as
    2947 temperature. If the plot fails to update, click on another column and then
    2948 return to the original column. </p>
     2814temperature. (If the plot fails to update, click on another column and then
     2815return to the original column.)</p>
    29492816
    29502817<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    29722839few steps. </p>
    29732840
     2841<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     2842
    29742843<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    29752844style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    29762845style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29772846style='mso-bidi-font-weight:bold'>Restore the refinement of background
    2978 parameters</span> as before for any one histogram and then <span
     2847parameters</span> as before. Do this by selecting the
     2848<b>Background</b> tree item for any one histogram, set the flags, as
     2849below. </p>
     2850<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2851
     2852<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     2853mso-no-proof:yes'>
     2854<img width=384
     2855src="SequentialTutorial_files/image138.png" v:shapes="Picture_x0020_47"></span></p>
     2856
     2857<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2858<p class=MsoListParagraphCxSpMiddle> Then <span
    29792859style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
    29802860style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    29812861mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
    2982 these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
     2862these refinement flags (only) to all other histograms. NB: the <b style='mso-bidi-font-weight:
    29832863normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2984 major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
    2985 parameter values as well; probably don’t want to do that here. </p>
    2986 
    2987 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2988 
    2989 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
    2990 mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
    2991  id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:4in;
    2992  height:132pt;visibility:visible;mso-wrap-style:square'>
    2993  <v:imagedata src="SequentialTutorial_files/image081.png" o:title="" croptop="4514f"
    2994   cropbottom="9604f" cropleft="4103f" cropright="3837f"/>
    2995 </v:shape><![endif]--><![if !vml]><img width=384 height=176
    2996 src="SequentialTutorial_files/image138.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p>
     2864major-latin;mso-hansi-theme-font:major-latin'>File/Copy</span></b>
     2865menu item would copy the
     2866parameter values as well the flags; in this case it would not matter, since all
     2867the background values are still the same, but in general this is probably
     2868not what you will want to do here. </p>
    29972869
    29982870<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    30232895<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    30242896style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3025 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
    3026 <span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
    3027 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    3028 mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
     2897style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2898</span></span></span><![endif]>Likewise, resume varying the
     2899<b><span
     2900style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
     2901mso-hansi-theme-font:major-latin'>Sample X displacement</span></b>
     2902parameter on the <b>Sample Parameters</b> tab for any one histogram and again
    30292903use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    30302904major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
    3031 style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
     2905style='mso-bidi-font-weight:bold'>menu item to all other histograms.</span> </p>
    30322906
    30332907<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    30472921<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    30482922style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3049 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
    3050 Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
    3051 broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and the <span
    3052 style='mso-bidi-font-weight:bold'>press the<b> </b></span><b><span
    3053 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    3054 mso-hansi-theme-font:major-latin'>Copy flags?</span> </b><span
    3055 style='mso-bidi-font-weight:bold'>button</span>. (Important: not the Copy button!)
    3056 For the <span style='mso-bidi-font-weight:bold'>CuO phase, add the single
    3057 sample broadening term and the remaining lattice parameter</span> via the <b
    3058 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3059 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b>
    3060 term.<span style='mso-spacerun:yes'>  </span>Again, <span style='mso-bidi-font-weight:
    3061 bold'>use the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
    3062 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span>
    3063 </b><span style='mso-bidi-font-weight:bold'>button</span>. Note that an
    3064 additional step is needed in order to vary Phase fractions, as will be
    3065 discussed below. </p>
     2923style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2924</span></span></span><![endif]>For the
     2925Phase/histogram parameters <span style='mso-bidi-font-weight:bold'>add the three
     2926broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub>
     2927(<b>CuCr2O4; data tab</b>) phase; then use the <b>Edit Phase/Copy
     2928flags</b></span> menu item so that they are varied for all
     2929histograms. Do not use "Edit Phase/Copy data" menu item, as this would reset all
     2930the lattice constant displacements to a single set of values, wiping
     2931out the results of the previous refinement.
     2932</p>
     2933
    30662934
    30672935<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    30762944
    30772945<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2946<p class=MsoListParagraphCxSpMiddle>
     2947For the <span style='mso-bidi-font-weight:bold'><b>CuO</b> phase, add the single
     2948sample broadening term and the remaining lattice parameter</span> via the <b
     2949style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2950mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b>
     2951term.<span style='mso-spacerun:yes'>  </span>Again, <span style='mso-bidi-font-weight:
     2952bold'>use the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
     2953mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span>
     2954</b><span style='mso-bidi-font-weight:bold'>button</span>.
     2955
    30782956
    30792957<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    30842962</v:shape><![endif]--><![if !vml]><img width=332 height=249
    30852963src="SequentialTutorial_files/image143.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p>
     2964
     2965<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2966<p class=MsoListParagraphCxSpMiddle>
     2967Note that we are not varying the Phase fractions, as this will require
     2968a change in the constraints, which will be
     2969discussed later. </p>
    30862970
    30872971<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    30962980values between 13.8 and 17.</p>
    30972981
    3098 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    3099 
    3100 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    3101 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3102 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
    3103 can now add the phase fractions into the refinement, by clicking on the <b
    3104 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3105 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
    3106 fraction</span></b> checkbox and <b style='mso-bidi-font-weight:normal'><span
     2982<h1>Step 8: Sequential refinement constraints</h1>
     2983
     2984<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     2985
     2986<p class=MsoListParagraphCxSpMiddle
     2987style='text-indent:-.25in;mso-list:l1 level1 lfo16'>
     29881. We
     2989can now add the phase fractions into the refinement, by clicking on the <b>
     2990Phase fraction</b> checkbox and <b style='mso-bidi-font-weight:normal'><span
    31072991style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    31082992mso-hansi-theme-font:major-latin'>Copy Flags</span></b> button for both phases.
    3109 However, if the refinement is attempted it will fail as soon as the second
    3110 histogram is refined with this error:</p>
    3111 
    3112 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    3113 
    3114 <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
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    3120   mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
    3121   mso-position-horizontal:absolute;mso-position-horizontal-relative:text;
    3122   mso-position-vertical:absolute;mso-position-vertical-relative:text;
    3123   mso-width-percent:0;mso-height-percent:0;mso-width-relative:margin;
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    3157 " filled="f" strokecolor="#4f81bd">
    3158   <v:path arrowok="t"/>
    3159   <v:textbox>
    3160    <![if !mso]>
    3161    <table cellpadding=0 cellspacing=0 width="100%">
    3162     <tr>
    3163      <td><![endif]>
    3164      <div>
    3165      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
    3166      ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
    3167      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
    3168      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
    3169      histogram PWDR OH_04.fxye Bank 1 has 24 variables<o:p></o:p></span></p>
    3170      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
    3171      in previous but not in current: ::constr0, <o:p></o:p></span></p>
    3172      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
    3173      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
    3174      refinement has 23 variables<o:p></o:p></span></p>
    3175      <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
    3176      in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p>
    3177      <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
    3178      </div>
    3179      <![if !mso]></td>
    3180     </tr>
    3181    </table>
    3182    <![endif]></v:textbox>
    3183   <w:wrap type="topAndBottom"/>
    3184  </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
    3185  <table cellpadding=0 cellspacing=0 align=left>
    3186   <tr>
    3187    <td width=64 height=0></td>
    3188   </tr>
    3189   <tr>
    3190    <td></td>
    3191    <td><img width=572 height=109 src="SequentialTutorial_files/image144.png"
    3192    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 24 variables&#13;&#10;Variables in previous but not in current: ::constr0, &#13;&#10;&#13;&#10;Previous refinement has 23 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 0::Scale, &#13;&#10;&#13;&#10;"
    3193    v:shapes="Text_x0020_Box_x0020_87"></td>
    3194   </tr>
    3195  </table>
    3196  </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
    3197 style='mso-ignore:vglayout' clear=ALL>
     2993However, if the refinement is attempted at this point a subtle error
     2994will occur. If one looks at the phase fractions for all but the first
     2995histogram, the sum of the phase fractions will not add up to one. The
     2996reason for this is because the constraint we added in
     2997<a href="#constraint">Step 1, section 6.</a>
     2998only constrained the values of <tt>0:0:Scale</tt> and
     2999<tt>1:0:Scale</tt>.
    31983000</p>
    31993001
    3200 <p class=MsoListParagraphCxSpMiddle>One additional step is needed to switch the
    3201 constraints to work properly. Note that constraint we defined before (on <b
    3202 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3203 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:0:Scale</span></b>
    3204 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3205 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>)
    3206 pertains only to the first histogram. Note that a constraint is ignored if none
    3207 of the variables in it are included in the refinement, so this constraint only
    3208 affects the first histogram, giving rise to the error above. We could set up a
    3209 constraint for each histogram that has been added, but this would be rather
    3210 tedious to set up. The alternate is to set up a constraint where a wildcard (<span
    3211 style='font-family:Courier'>*</span>) is used. Wildcards only apply to
     3002<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     3003<p class=MsoListParagraphCxSpMiddle>We could define a new constraint
     3004for each histogram
     3005(on <tt>0:</tt><i>i</i><tt>:Scale</tt> and <tt>1:</tt><i>i</i><tt>:Scale</tt>
     3006for <i>i</i>=1,2,...), but this would be rather
     3007tedious. We have an
     3008alternate way to define this using a single constraint where a
     3009wildcard (<span
     3010style='font-family:Courier'>*</span>) is used for the histogram
     3011number.
     3012Wildcards only apply to
    32123013sequential fits and causes the current histogram number to be inserted for the <span
    32133014style='font-family:Courier'>*</span> when each histogram is used. </p>
     
    32243025item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span
    32253026style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    3226 mso-hansi-theme-font:major-latin'>Edit/Add constraint</span></b> menu item.
     3027mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b> menu item.
    32273028From the menu, we want one of the two <b><span style='font-family:"Calibri",sans-serif;
    32283029mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>x:*:Scale</span></b><span
     
    32563057
    32573058<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
    3258 constraints will then be shown. </p>
     3059constraints will then be shown. These two constraints do the same
     3060thing for the first histogram and do not interfere but it is best to
     3061remove the orignal constraint for simplicity.</p>
    32593062
    32603063<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    32693072<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    32703073
    3271 <p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
    3272 refining the with first histogram, so <span style='mso-bidi-font-weight:bold'>press
    3273 the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3274 major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
    3275 style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
     3074<p class=MsoListParagraphCxSpMiddle>To remove the initial constrain
     3075press the <b>Delete</b> button in front of the first constraint to remove
    32763076it.</p>
    32773077
     
    32873087<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    32883088
    3289 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    3290 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3291 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
     3089<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'>
     30902. Start
    32923091the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
    32933092mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
     
    33013100style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    33023101mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
    3303 Changes to the R<sub>wp</sub> values are quite small, even though the value for
     3102Changes to the R<sub>wp</sub> values are quite small, even though the
     3103phase fraction for
    33043104the minor phase changes significantly. This indicates that the refinement is
    3305 relatively insensitive to these values. </p>
     3105relatively insensitive to these values. This would be a good argument
     3106for fixing the value as a constant. </p>
     3107
     3108<h1>Step 9: Atomic parameter refinement</h1>
    33063109
    33073110<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     
    33113114differently than the previous things we have refined. There is only one set of
    33123115coordinates for each phase and these will be refined for each histogram, but
    3313 are not saved individually, except in the summary table.<span
    3314 style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
    3315 from the last histogram will be used to fit the first. The Reverse order
     3116are not saved individually, except in the summary table.</p>
     3117
     3118<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     3119<p class=MsoListParagraphCxSpMiddle>This means that after the
     3120sequential refinement has been run, the atomic parameters in the
     3121phase(s) will correspond to the last histogram.
     3122If we repeat the sequential refinement, the coordinates, etc.
     3123from the last histogram will be used to fit the first histogram. This
     3124may work fine, but if the values have changed significantly between
     3125the first and last histogram, there could be problems. The Reverse order
    33163126checkbox on the Controls causes the sequential refinement to start with the
    3317 last histogram, which would avoid this problem. </p>
    3318 
    3319 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    3320 
    3321 <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
     3127last histogram, which would avoid this issue. </p>
     3128
     3129<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     3130
     3131<p class=MsoListParagraphCxSpLast
     3132style='text-indent:-.25in;mso-list:l1 level1 lfo16'>
     31331. Select
    33223134the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    33233135major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
     
    33483160src="SequentialTutorial_files/image149.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    33493161
    3350 <p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
     3162<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     3163<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table:</p>
    33513164
    33523165<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
     
    33643177<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    33653178
    3366 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
    3367 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    3368 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
     3179<p class=MsoListParagraphCxSpLast
     3180style='text-indent:-.25in;mso-list:l1 level1 lfo16'>
     31812. Start
    33693182the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
    33703183mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
    33713184refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
    3372 fits are significantly improved at higher temperatures, with R<sub>wp</sub>
    3373 values between 13.8 and 16.4. Be sure to save the project file by <span
     3185fits are somewhat at the higher temperatures, with R<sub>wp</sub>
     3186values between 13.8 and 16.4. As would be expected the Uiso values
     3187increase with temperature, but the Uiso values for the O atom are less
     3188than 0.0 at the lowest temperature. This indicates that these data are
     3189insufficient to determine atomic displacements accurately for such a
     3190relatively light atom.</p>
     3191
     3192<p>
     3193This completes the sequential refinement tutorial, although several more things
     3194could be attempted to further improve the refinement quality.
     3195
     3196Be sure to save the project file by <span
    33743197style='mso-bidi-font-weight:bold'>selecting the </span><b><span
    33753198style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
    33763199mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
    33773200style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
    3378 later tutorial.</p>
    3379 
    3380 <p>This completes the sequential refinement tutorial, although many more things
    3381 could be attempted to further improve the refinement quality. In the <b
     3201later tutorial.
     3202
     3203In the <b
    33823204style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    33833205mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric
  • trunk/GSASII.py

    r2831 r2842  
    40634063        Called from the Calculate/View LS Parms menu.
    40644064        '''
    4065         parmDict,varyList = self.MakeLSParmDict()
     4065        try:
     4066            parmDict,varyList = self.MakeLSParmDict()
     4067        except:
     4068            print('Error retrieving parameters')
     4069            return
    40664070        parmValDict = {}
    40674071        for i in parmDict:
  • trunk/GSASIIctrls.py

    r2806 r2842  
    31583158                print('No helpKey for current dataFrame!')
    31593159        helpType = self.HelpById.get(event.GetId(),helpKey)
    3160         if helpType == 'Tutorials': 
     3160        if helpType == 'Tutorials':
    31613161            dlg = OpenTutorial(self.frame)
    31623162            dlg.ShowModal()
     
    39973997
    39983998class OpenTutorial(wx.Dialog):
    3999     '''Open a tutorial, optionally copying it to the local disk. Always copy
    4000     the data files locally.
    4001 
    4002     For now tutorials will always be copied into the source code tree, but it
    4003     might be better to have an option to copy them somewhere else, for people
    4004     who don't have write access to the GSAS-II source code location.
     3999    '''Open a tutorial web page, optionally copying the web page, screen images and
     4000    data file(s) to the local disk.
    40054001    '''
    40064002   
    4007     def __init__(self,parent=None):
     4003    def __init__(self,parent):
    40084004        style=wx.DEFAULT_DIALOG_STYLE | wx.RESIZE_BORDER
    40094005        wx.Dialog.__init__(self, parent, wx.ID_ANY, 'Open Tutorial', style=style)
    40104006        self.frame = parent
     4007        # self.frame can be the tree window frame or the data editing window frame, set G2frame to the
     4008        # tree either way
     4009        if hasattr(self.frame,'G2frame'):
     4010            self.G2frame = self.frame.G2frame
     4011        else:
     4012            self.G2frame = self.frame
    40114013        pnl = wx.Panel(self)
    40124014        sizer = wx.BoxSizer(wx.VERTICAL)
     
    41174119            G2MessageBox(self,'Error downloading tutorial','Download error')
    41184120        self.EndModal(wx.ID_OK)
     4121        self.G2frame.TutorialImportDir = os.path.join(self.tutorialPath,tutorialCatalog[j][0],'data')
    41194122
    41204123    def onSelectDownloaded(self,event):
     
    41354138        self.EndModal(wx.ID_OK)
    41364139        ShowWebPage(fullpath,self.frame)
    4137 
     4140        self.G2frame.TutorialImportDir = os.path.join(self.tutorialPath,tutorialCatalog[j][0],'data')
     4141       
    41384142    def onWebBrowse(self,event):
    41394143        '''Make a list of all tutorials on web and allow user to view one.
     
    41834187        selected = listbox.GetSelection()
    41844188        dlg.Destroy()
     4189        wx.Yield() # close window right away so user sees something happen
    41854190        if selected < 0: return
    41864191        return selected
  • trunk/GSASIIgrid.py

    r2840 r2842  
    14621462    '''
    14631463    def __init__(self,parent,title,parmDict,varyList,fullVaryList,
    1464                  size=(300,430)):
     1464                 size=(375,430)):
    14651465       
    14661466        wx.Dialog.__init__(self,parent,wx.ID_ANY,title,size=size,
     
    14931493        self.hapVars = list(set([' ',]+[item[2] for item in splitNames if item[0] and item[1]]))
    14941494        self.hapVars.sort()
    1495         self.hisNum = '0'
    1496         self.phasNum = '0'
     1495        self.hisNum = ' '
     1496        self.phasNum = ' '
    14971497        self.varName = ' '
    14981498        self.listSel = 'Refined'
     
    15051505            self.parmChoice = parmSel.GetStringSelection()
    15061506            self.varName = ' '
    1507             wx.CallAfter(self.DrawPanel)
     1507            wx.CallLater(100,self.DrawPanel)
    15081508           
    15091509        def OnPhasSel(event):
     
    15111511            self.phasNum = phasSel.GetValue()
    15121512            self.varName = ' '
    1513             wx.CallAfter(self.DrawPanel)
     1513            wx.CallLater(100,self.DrawPanel)
    15141514
    15151515        def OnHistSel(event):
     
    15171517            self.hisNum = histSel.GetValue()
    15181518            self.varName = ' '
    1519             wx.CallAfter(self.DrawPanel)
     1519            wx.CallLater(100,self.DrawPanel)
    15201520           
    15211521        def OnVarSel(event):
     
    15231523            self.phasNum = ' '
    15241524            self.hisNum = ' '
    1525             wx.CallAfter(self.DrawPanel)
     1525            wx.CallLater(100,self.DrawPanel)
    15261526           
    15271527        def OnListSel(event):
    15281528            self.listSel = listSel.GetStringSelection()
    1529             wx.CallAfter(self.DrawPanel)
     1529            wx.CallLater(100,self.DrawPanel)
    15301530
    15311531        if self.panel:
    1532             self.panel.DestroyChildren()
     1532            #self.panel.DestroyChildren() # Bad on Mac: deletes scroll bars
     1533            sizer = self.panel.GetSizer()
     1534            if sizer: sizer.DeleteWindows()
     1535
    15331536        mainSizer = wx.BoxSizer(wx.VERTICAL)
    15341537        num = len(self.varyList)
     
    15661569        parmSizer.Add(numSizer)
    15671570        varSizer = wx.BoxSizer(wx.VERTICAL)
    1568         varSizer.Add(wx.StaticText(self.panel,label='Parameter'))
    15691571        if self.parmChoice in ['Phase',]:
    15701572            varSel = wx.ComboBox(self.panel,choices=self.phasVars,value=self.varName,
     
    15801582            varSel.Bind(wx.EVT_COMBOBOX,OnVarSel)
    15811583        if self.parmChoice != 'Global':
     1584            varSizer.Add(wx.StaticText(self.panel,label='Parameter'))
    15821585            varSizer.Add(varSel,0)
    1583             parmSizer.Add(varSizer,0)
     1586        parmSizer.Add(varSizer,0)
    15841587        mainSizer.Add(parmSizer,0)
    15851588        listChoice = ['All','Refined']
     
    15981601            # skip entries without numerical values
    15991602            if isinstance(self.parmDict[name],basestring): continue
    1600             if 'Refined' in self.listSel and (name not in self.fullVaryList): continue
     1603            if 'Refined' in self.listSel and (name not in self.fullVaryList
     1604                                              ) and (name not in self.varyList):
     1605                continue
    16011606            if 'Phase' in self.parmChoice:
    16021607                if self.phasNum != ' ' and name.split(':')[0] != self.phasNum: continue
  • trunk/GSASIIphsGUI.py

    r2841 r2842  
    56525652        UseList = data['Histograms']
    56535653        hist = G2frame.hist
    5654         keyList = G2frame.GetHistogramNames(hist[:4])
     5654        keyList = G2frame.GetHistogramNames(hist[:4])[:]
     5655        if hist in keyList: keyList.remove(hist)
    56555656        sourceDict = UseList[hist]
    56565657        if 'HKLF' in sourceDict['Histogram']:
     
    56625663            copyDict[name] = copy.deepcopy(sourceDict[name])        #force copy
    56635664        if UseList:
    5664             dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Copy parameters',
    5665                 'Copy parameters to which histograms?',keyList)
     5665            dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame,
     5666                    u'Copy phase/histogram parameters\nfrom '+hist[5:][:35],
     5667                    'Copy phase/hist parameters', keyList)
    56665668            try:
    56675669                if dlg.ShowModal() == wx.ID_OK:
     
    57055707                for bab in babNames:
    57065708                    copyDict[name][bab] = sourceDict[name][bab][1]                       
    5707         keyList = G2frame.GetHistogramNames(hist[:4])
     5709        keyList = G2frame.GetHistogramNames(hist[:4])[:]
     5710        if hist in keyList: keyList.remove(hist)
    57085711        if UseList:
    5709             dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Copy parameters',
    5710                 'Copy parameters to which histograms?',
    5711                 keyList)
     5712            dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame,
     5713                    u'Copy phase/histogram flags\nfrom '+hist[5:][:35],
     5714                    'Copy phase/hist flags', keyList)
    57125715            try:
    57135716                if dlg.ShowModal() == wx.ID_OK:
     
    57495752        UseList = data['Histograms']
    57505753        hist = G2frame.hist
    5751         keyList = G2frame.GetHistogramNames(hist[:4])
     5754        keyList = G2frame.GetHistogramNames(hist[:4])[:]
     5755        if hist in keyList: keyList.remove(hist)
    57525756        sourceDict = UseList[hist]
    57535757        copyDict = {}
     
    57695773            copyDict[parm] = copy.deepcopy(sourceDict[parm])
    57705774        if UseList:
    5771             dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Copy parameters',
    5772                     'Copy parameters to which histograms?',keyList)
     5775            dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame,
     5776                    u'Copy selected phase/histogram parameters\nfrom '+hist[5:][:35],
     5777                    'Copy selected phase/hist parameters', keyList)
    57735778            try:
    57745779                if dlg.ShowModal() == wx.ID_OK:
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