Changeset 1314


Ignore:
Timestamp:
May 1, 2014 12:09:59 PM (8 years ago)
Author:
vondreele
Message:

new tutorial for Fitting Small Angle Scattering Data.htm

Location:
trunk/help
Files:
29 added
6 edited

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  • trunk/help/Small Angle Size Distribution.htm

    r1293 r1314  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>8</o:Revision>
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     27  <o:Revision>9</o:Revision>
     28  <o:TotalTime>1871</o:TotalTime>
    2929  <o:Created>2014-03-20T16:54:00Z</o:Created>
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    3434  <o:Company>Argonne National Laboratory</o:Company>
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    888888<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In
    889889this tutorial you will determine the size distribution of particles in an
    890 alumina polishing powder using data from a constant wavelength synchrotron X-ray
    891 USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>)
     890alumina polishing powder using data from a constant wavelength synchrotron
     891X-ray USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>)
    892892and Total Non-Negative Least Squares (TNNLS) methods assuming spherical
    893893particles. The data were collected from <span style='mso-fareast-font-family:
     
    913913QIE data file</span></b> menu item to read the data file into GSAS-II. This
    914914read option is set to read three column small angle scattering data (SASD) as
    915 Q, intensity and estimated standard deviation in intensity; <span class=GramE>There</span>
    916 may be a header with metadata information in the front of this file.<span
     915Q, intensity and estimated standard deviation in intensity; there may be a
     916header with metadata information in the front of this file.<span
    917917style='mso-spacerun:yes'>  </span>Change the file directory to <b
    918918style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    951951mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    952952minor-latin'>GSAS-II data tree</span></b> window will have several entries and
    953 the plot window will show the SASD pattern as a log-log plot of <span
    954 class=SpellE>intensith</span> vs. Q</p>
     953the plot window will show the SASD pattern as a log-log plot of intensity vs. Q</p>
    955954
    956955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    12691268
    12701269<p class=MsoNormal>Reset the Error multiplier back to 1.0 and then do
    1271 Models/Fit to run the IPG fitting. The IPG algorithm did not converge in 100 cycles
    1272 and resulting size distribution is a little choppy but has roughly the same
    1273 bimodal distribution found by <span class=SpellE>MaxEnt</span>.</p>
     1270Models/Fit to run the IPG fitting. The IPG algorithm did not converge in 100
     1271cycles and resulting size distribution is a little choppy but has roughly the
     1272same bimodal distribution found by <span class=SpellE>MaxEnt</span>.</p>
    12741273
    12751274<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    12851284<p class=MsoNormal>This can be considerably improved by setting the <b
    12861285style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1287 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Error multiplier</span></b>
    1288 to 2.0; the IPG fit con<span style='mso-no-proof:yes'>verges in &lt;20 cycles
    1289 and gives a smoother size distribution.<o:p></o:p></span></p>
     1286mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Error
     1287multiplier</span></b> to 2.0; the IPG fit con<span style='mso-no-proof:yes'>verges
     1288in &lt;20 cycles and gives a smoother size distribution.<o:p></o:p></span></p>
    12901289
    12911290<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13331332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b>.</p>
    13341333
    1335 <p class=MsoNormal>You should save this GSAS-II project as it will be used in
    1336 (future) tutorials for Particle fit and Unified fit <span class=SpellE>modelling</span>;
    1337 I used <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1338 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1339 mso-hansi-theme-font:minor-latin'>alumina.gpx</span></b></span>.</p>
     1334<p class=MsoNormal>You should save this GSAS-II project as it will be used in tutorials
     1335for fitting small angle scattering data; I used <span class=SpellE><b
     1336style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1337mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>alumina.gpx</span></b></span>.</p>
    13401338
    13411339</div>
  • trunk/help/gsasII.html

    r1293 r1314  
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    971950        {page:WordSection1;}
    972951 /* List Definitions */
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     952 @list l0
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    22482227 /* Style Definitions */
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     2228 table.MsoNormalTable
    22502229        {mso-style-name:"Table Normal";
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     2240        font-family:"Times New Roman","serif";}
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    22632242<![endif]-->
    2264 <link href="file://localhost/Users/toby/software/G2/GSASII/help/gsasIIfav.png"
     2243<meta name=Title content="Help for GSAS-II">
     2244<meta name=Keywords content="">
     2245<link href="file:///\\localhost\Users\toby\software\G2\GSASII\help\gsasIIfav.png"
    22652246rel="SHORTCUT ICON">
    22662247<!--[if gte mso 9]><xml>
    2267  <o:shapedefaults v:ext="edit" spidmax="1030"/>
     2248 <o:shapedefaults v:ext="edit" spidmax="1027"/>
    22682249</xml><![endif]--><!--[if gte mso 9]><xml>
    22692250 <o:shapelayout v:ext="edit">
     
    22982279</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1026" type="#_x0000_t75"
    22992280 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
    2300  style='position:absolute;margin-left:89.6pt;margin-top:0;width:96pt;height:96pt;
     2281 style='position:absolute;margin-left:44.8pt;margin-top:0;width:96pt;height:96pt;
    23012282 z-index:251657728;visibility:visible;mso-wrap-style:square;
    23022283 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:0;
     
    23072288 mso-height-relative:page' o:allowoverlap="f">
    23082289 <v:imagedata src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:gsas2logo.png"/>
    2309  <w:wrap type="square"/>
    2310 </v:shape><![endif]--><![if !vml]><img width=98 height=98
     2290 <w:wrap type="square" anchory="line"/>
     2291</v:shape><![endif]--><![if !vml]><img width=128 height=128
    23112292src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:gsas2logo.png"
    23122293align=right
     
    23822363style='mso-bidi-font-weight:normal'>Small angle X-ray data size distribution</span></a><o:p></o:p></span></strong></p>
    23832364
     2365<p class=MsoNormal><strong><span style='font-weight:normal;mso-bidi-font-weight:
     2366bold'><a href="Fitting%20Small%20Angle%20Scattering%20Data.htm"><span
     2367style='mso-bidi-font-weight:normal'>Fitting Small Angle Scattering Data</span></a><o:p></o:p></span></strong></p>
     2368
    23842369<p class=MsoNormal><strong><o:p>&nbsp;</o:p></strong></p>
    23852370
     
    24212406<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    24222407style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2423 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2408style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    24242409‘<b style='mso-bidi-font-weight:normal'>File</b>’ – </p>
    24252410
     
    24272412auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24282413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2429 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2414style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24302415style='mso-bidi-font-weight:normal'>Open project…</b> - Open a previously saved
    24312416GSAS-II project file (name.gpx). If you currently have a project file open, you
     
    24402425auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24412426style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2442 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2427style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24432428style='mso-bidi-font-weight:normal'>Save project</b> – Save the current
    24442429project. If a file name is shown after ‘Loaded Data:’ in the data tree<span
     
    24512436auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24522437style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2453 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2438style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24542439style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save
    24552440As…</span></b><span style='mso-fareast-font-family:"Times New Roman"'> - Save
     
    24612446auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24622447style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2463 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2448style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24642449style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close
    24652450project</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    24692454auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24702455style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2471 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2456style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24722457style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span
    24732458style='mso-fareast-font-family:"Times New Roman"'> – Exit the GSAS-II program;
     
    24782463<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><b
    24792464style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2480 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2465style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    24812466</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu
    24822467‘Data’ – <o:p></o:p></b></p>
     
    24852470auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24862471style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2487 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2472style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24882473style='mso-bidi-font-weight:normal'>Read image data… - </b>Read in 2-D powder
    24892474diffraction images (multiple patterns can be selected). GSAS-II can read many
     
    24982483auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24992484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2500 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25012486style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks…</b> - Read in a
    25022487list of powder pattern peak positions as either a d-spacing table or a set of 2<span
     
    25072492auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25082493style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2509 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2494style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25102495style='mso-bidi-font-weight:normal'>Sum powder data</b> – Form the sum of
    25112496previously read powder patterns; each with a multiplier. Can be used to
     
    25172502auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25182503style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2519 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2504style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25202505style='mso-bidi-font-weight:normal'>Sum image data</b> – Form the sum of
    25212506previously read 2-D images; each with a multiplier. Can be used to accumulate
     
    25272512auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25282513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2529 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25302515style='mso-bidi-font-weight:normal'>Add phase</b> – This begins the creation of
    25312516a new phase in the data tree (under Phases). You are first prompted in a dialog
     
    25402525auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25412526style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    2542 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2527style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25432528style='mso-bidi-font-weight:normal'>Delete phase</b> – This will remove a phase
    25442529from the data tree. A dialog box will present the list of phases; pick one (or
     
    25482533auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25492534style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    2550 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2535style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25512536style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad
    25522537idea!! Don’t use this unless the data to be renamed has not been used anywhere
     
    25562541auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25572542style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    2558 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2543style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25592544style='mso-bidi-font-weight:normal'>Delete data</b> – This will remove an item
    25602545from the data tree. A dialog box with a list of choices is presented.</p>
     
    25622547<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    25632548style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2564 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2549style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    25652550‘<b style='mso-bidi-font-weight:normal'>Calculate</b>’ – </p>
    25662551
     
    25682553auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25692554style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2570 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2571 style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair distribution
    2572 function (PDF) controls for each powder pattern selected in the dialog box. See
    2573 <b style='mso-bidi-font-weight:normal'><span style='color:#4F81BD;mso-themecolor:
    2574 accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for further
    2575 directions.</p>
     2555style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2556style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair
     2557distribution function (PDF) controls for each powder pattern selected in the
     2558dialog box. See <b style='mso-bidi-font-weight:normal'><span style='color:#4F81BD;
     2559mso-themecolor:accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for
     2560further directions.</p>
    25762561
    25772562<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25782563auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25792564style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2580 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2565style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25812566style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b>
    25822567– This shows a dialog box with all the parameters for your project; those to be
     
    25882573Indexes all begin with ‘0’ (zero). Note that for atom positions the value is
    25892574not a refinable parameter, but the shift in the value is. Position names are,
    2590 e.g. ‘0<span class=GramE>::</span>Ax:0’ for the x-position of the <span
     2575e.g. ‘0:<span class=GramE>:Ax:0’</span> for the x-position of the <span
    25912576class=SpellE>zeroth</span> atom in the <span class=SpellE>zeroth</span> phase
    25922577while shift names have a ‘d’ in then, e.g. ‘0::dAx:0’. Press the window exit
     
    25962581auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25972582style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2598 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2583style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25992584style='mso-bidi-font-weight:normal'>Refine</b> – This performs the refinement
    26002585(Pawley/Rietveld or single crystal) according to the controls set in the <b
     
    26052590auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    26062591style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2607 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2592style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    26082593style='mso-bidi-font-weight:normal'>Sequential refine</b> – This starts a
    26092594sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight:
     
    26122597<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    26132598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2614 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    26152600‘<b style='mso-bidi-font-weight:normal'>Import</b>’ – A sub menu appears with
    26162601choices for import of data. Each entry when selected with the mouse shows
     
    26212606auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    26222607style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2623 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2608style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    26242609style='mso-bidi-font-weight:normal'>Phase - </b></p>
    26252610
     
    26272612auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26282613style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2629 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2614style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26302615class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26312616style='mso-bidi-font-weight:normal'> GSAS .EXP file - </b>This reads one phase
     
    26412626auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26422627style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2643 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2628style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26442629class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    2645 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the macromolecular
    2646 phase information from a Protein Data Base file (name.PDB or name.ENT). The
    2647 file name is found in a directory dialog; you can change directories as needed.
    2648 Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT (or .<span class=SpellE>ent</span>)
    2649 file names are shown. Be careful that the space group symbol on the ‘CRYST1’
    2650 record in the PDB file follows the GSAS-II conventions (e.g. with spaces
    2651 between axial fields). A dialog box is shown with the proposed phase name. You
    2652 can change it if desired.</p>
     2630style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the
     2631macromolecular phase information from a Protein Data Base file (name.PDB or
     2632name.ENT). The file name is found in a directory dialog; you can change
     2633directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT
     2634(or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
     2635space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II
     2636conventions (e.g. with spaces between axial fields). A dialog box is shown with
     2637the proposed phase name. You can change it if desired.</p>
    26532638
    26542639<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    26552640auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26562641style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2657 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2642style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26582643class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26592644style='mso-bidi-font-weight:normal'> CIF file</b> This reads one phase from a
     
    26702655auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26712656style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2672 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26732658class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26742659style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b>
     
    26852670auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26862671style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2687 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2672style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26882673class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
    26892674style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     
    26932678auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
    26942679style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2695 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2680style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    26962681</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder
    26972682Data </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in the
     
    27022687auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27032688style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2704 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2689style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27052690</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27062691normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file </b>This
     
    27082693class=SpellE>name.CIF</span>). The file name is found in a directory dialog;
    27092694you can change directories as needed. Only .CIF (or .<span class=SpellE>cif</span>)
    2710 file names are shown<span class=GramE>.;</span> only one can be chosen. If you
     2695file names are <span class=GramE>shown.;</span> only one can be chosen. If you
    27112696want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Powder
    27122697Data/from CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. <b
     
    27162701auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27172702style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2718 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2703style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27192704</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27202705normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS-II <span
     
    27292714auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27302715style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2731 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2716style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27322717</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27332718normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS file </b>This
     
    27422727auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27432728style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2744 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2729style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27452730</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27462731normal'>from</b></span><b style='mso-bidi-font-weight:normal'> <span
     
    27552740auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    27562741style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2757 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2742style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    27582743class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
    27592744style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     
    27642749auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
    27652750style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2766 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2751style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27672752</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure
    27682753Factor – </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in
     
    27732758auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27742759style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2775 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2760style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27762761</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27772762normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F**2 HKL file </b>This
     
    27852770auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27862771style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2787 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2772style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    27882773</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27892774normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b>
     
    27972782auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27982783style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2799 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2784style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    28002785</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    28012786normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file</b>
     
    28092794auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    28102795style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2811 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     2796style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    28122797</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    28132798normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from
     
    28192804<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    28202805style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2821 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2806style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    28222807‘<b style='mso-bidi-font-weight:normal'>Export</b>’ –</p>
    28232808
     
    28252810auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28262811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2827 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28282813style='mso-bidi-font-weight:normal'>Export Powder Patterns…</b> - not yet
    28292814implemented</p>
     
    28322817auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28332818style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2834 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2819style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28352820style='mso-bidi-font-weight:normal'>Export All Peak Lists…</b> - This writes
    28362821the contents of the Peak List for all PWDR data onto a simple text file. There
     
    28412826auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28422827style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2843 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2828style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28442829style='mso-bidi-font-weight:normal'>Export HKLs…</b> - not yet implemented</p>
    28452830
     
    28472832auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28482833style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2849 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2834style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28502835style='mso-bidi-font-weight:normal'>Export PDF…</b> - This writes two simple
    28512836text files name.gr and <span class=SpellE>name.sq</span> containing g(r) and
     
    28572842auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28582843style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2859 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2844style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28602845style='mso-bidi-font-weight:normal'>Export Phase…</b> - not yet implemented</p>
    28612846
     
    28632848text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28642849style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    2865 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2850style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    28662851style='mso-bidi-font-weight:normal'>Export CIF…</b> - not yet implemented</p>
    28672852
     
    28942879
    28952880<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2896 window provides a place for you to enter whatever text commentary you wish.
    2897 Each time you enter this window, a date/time entry is provided for you. A
    2898 possibly useful technique is to select a portion of the <span class=SpellE>project.lst</span>
     2881window provides a place for you to enter whatever text commentary you wish. Each
     2882time you enter this window, a date/time entry is provided for you. A possibly
     2883useful technique is to select a portion of the <span class=SpellE>project.lst</span>
    28992884file after a refinement completes (it will contain refinement results with
    29002885residuals, new values &amp; <span class=SpellE>esds</span>) and paste it into
     
    29262911<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29272912style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2928 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2913style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29292914style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement
    29302915uses ‘analytic <span class=SpellE>Jacobian</span>’, ‘analytic Hessian’ or
     
    29372922<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29382923style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2939 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2924style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29402925style='mso-fareast-font-family:"Times New Roman"'>Select ‘Min delta-M/M’ for
    29412926convergence; the refinement will stop when the change in the minimization
    29422927function is less than this value. Set Min delta-M/M = 1.0 to force just a
    2943 single cycle to be performed. A value less than 10<sup>-4</sup> (the default)
    2944 generally gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>
     2928single cycle to be performed. A value less than 10<sup>-4</sup> (the default) generally
     2929gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>
    29452930
    29462931<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29472932style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2948 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2933style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29492934style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Jacobean’ is
    29502935chosen then select ‘Initial shift factor’ for the first cycle of refinement.
     
    29562941<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29572942style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2958 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2943style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29592944style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Hessian’ is
    29602945chosen then select ‘Max cycles’, the maximum number of least squares cycles to
     
    29672952<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29682953style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2969 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2954style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29702955style='mso-fareast-font-family:"Times New Roman"'>Select data for sequential
    29712956refinement; the data sets may be done in ‘reverse order’. <o:p></o:p></span></p>
     
    29832968
    29842969<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2985 window shows the constraints to be used in a refinement. It is organized into
    2986 three tabbed pages. ‘Phase constraints’ contain those involving parameters that
     2970window shows the constraints to be used in a refinement. It is organized into three
     2971tabbed pages. ‘Phase constraints’ contain those involving parameters that
    29872972describe aspects of the crystalline phases to be used in the refinement (e.g.
    29882973atom coordinates, thermal motion and site fraction parameters).
     
    29982983<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
    29992984style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3000 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2985style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30012986style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    30022987parameter types you wish to constrain. Each will have the same possibilities in
     
    30052990<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
    30062991style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3007 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2992style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30082993style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    30092994normal'>Edit</b>’ – <o:p></o:p></span></p>
     
    30122997auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30132998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3014 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30153000style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    30163001Hold</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    30283013auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30293014style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3030 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3015style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30313016style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    30323017equivalence</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    30343019non-unitary multiplier for some). Examples are a list of atoms with the same
    30353020thermal motion <span class=SpellE>Uiso</span>, sets of profile coefficients U<span
    3036 class=GramE>,V,W</span> across multiple data sets. If selected, a dialog box will
    3037 appear with a list of the available parameters. Select one and press OK; a
     3021class=GramE>,V,W</span> across multiple data sets. If selected, a dialog box
     3022will appear with a list of the available parameters. Select one and press OK; a
    30383023second dialog box will appear with only those parameters that can be made
    30393024equivalent to the first one. Choose those and press OK. Cancel in either dialog
     
    30473032auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30483033style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3049 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3034style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30503035style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    30513036constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    30643049text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30653050style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3066 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3051style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30673052style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    30683053function</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    30863071<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30873072style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3088 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3073style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30893074style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    30903075restraint type you wish to use. Each will have the same possibilities in the ‘<b
     
    30933078<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30943079style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3095 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3080style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30963081style='mso-fareast-font-family:"Times New Roman"'>You can change the <b
    30973082style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used
     
    31013086<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31023087style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3103 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3088style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    31043089style='mso-fareast-font-family:"Times New Roman"'>You can choose to use or not
    31053090use the restraints in subsequent refinements. Default is to use the restraints.<o:p></o:p></span></p>
     
    31073092<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31083093style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3109 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3094style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    31103095style='mso-fareast-font-family:"Times New Roman"'>You can change the search
    31113096range used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p>
     
    31133098<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31143099style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3115 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3100style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    31163101style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
    31173102restraints and change individual values; grayed out regions cannot be changed.
     
    31243109<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31253110style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3126 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3111style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    31273112style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    31283113normal'>Edit</b>’ – some entries may be grayed out if not appropriate for your
     
    31323117auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31333118style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3134 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3119style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31353120style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    31363121phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    31423127auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31433128style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3144 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3129style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31453130style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    31463131restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    31533138auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31543139style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3155 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3140style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31563141style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    31573142residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    31643149auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31653150style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3166 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3151style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31673152style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Plot
    31683153residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    31843169auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31853170style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3186 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3171style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31873172style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    31883173value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this
     
    31933178auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31943179style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3195 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3180style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31963181style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    31973182<span class=SpellE>esd</span></span></b><span style='mso-fareast-font-family:
     
    32023187text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    32033188style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3204 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3189style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32053190style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Delete
    32063191restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    32243209<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32253210style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3226 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3211style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32273212style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the rigid
    32283213body type you wish to use. Each will have the different possibilities in the ‘<b
     
    32323217<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32333218style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3234 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3219style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32353220style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    32363221normal'>Edit</b>’ – the entries listed below depend on which type of rigid body
     
    32403225auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><b
    32413226style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    3242 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3227style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    32433228</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'><span
    32443229style='mso-fareast-font-family:"Times New Roman"'>Add rigid body</span></b><span
     
    32533238auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32543239style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3255 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3240style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32563241style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import
    32573242XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    32633248auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32643249style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3265 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3250style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32663251style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Define
    32673252sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    32683253(Residue rigid bodies) this defines a variable torsion angle in a sequence of
    3269 dialog boxes. The first one asks for the origin and the second asks for the
    3270 pivot atom for the torsion from the nearest neighbors to the origin atom; the
    3271 atoms that ride on the selected torsion are automatically found from their bond
     3254dialog boxes. The first one asks for the origin and the second asks for the pivot
     3255atom for the torsion from the nearest neighbors to the origin atom; the atoms
     3256that ride on the selected torsion are automatically found from their bond
    32723257lengths.<o:p></o:p></span></p>
    32733258
     
    32753260auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32763261style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3277 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32783263style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import
    32793264residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    32853270<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32863271style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3287 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3288 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined you
    3289 can plot it, change its name or manipulate any torsion angle to see the effect
    3290 on the plot.<o:p></o:p></span></p>
     3272style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3273style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined
     3274you can plot it, change its name or manipulate any torsion angle to see the
     3275effect on the plot.<o:p></o:p></span></p>
    32913276
    32923277<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32933278style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3294 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3279style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32953280style='mso-fareast-font-family:"Times New Roman"'>The translation magnitudes in
    32963281a vector rigid body can be refined.<o:p></o:p></span></p>
     
    32993284style='mso-fareast-font-family:"Times New Roman"'> refinement results<o:p></o:p></span></h4>
    33003285
    3301 <p class=MsoNormal>In this window is tabulated the results of your sequential refinement.
    3302 The columns are the parameter names; the naming convention is ‘p:h:name:n’
    3303 where ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the
    3304 parameter name, and ‘n’ (if needed) is the item number (e.g. atom number). The
    3305 rows are the data sets used in the sequential refinement.</p>
     3286<p class=MsoNormal>In this window is tabulated the results of your sequential
     3287refinement. The columns are the parameter names; the naming convention is
     3288‘p:h:name:n’ where ‘p’ is the phase number,’ h’ is the histogram number, ‘name’
     3289is the parameter name, and ‘n’ (if needed) is the item number (e.g. atom
     3290number). The rows are the data sets used in the sequential refinement.</p>
    33063291
    33073292<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    33103295style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33113296normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
    3312 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3297style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33133298style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span
    33143299style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     
    33193304style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33203305normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
    3321 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3306style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33223307style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a
    33233308column</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     
    33293314style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33303315normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
    3331 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3316style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33323317style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33333318normal;mso-bidi-font-weight:bold'>Menu ‘</span><span style='mso-fareast-font-family:
     
    33393324style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33403325normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
    3341 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3326style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33423327style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span
    33433328style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     
    33493334<h3>Histograms</h3>
    33503335
    3351 <p class=MsoNormal>These are shown in the data tree with a prefix of ‘PWDR’,
    3352 ’HKLF’, ‘IMG’, or ‘PDF’ and usually a file name. These constitute the data sets
     3336<p class=MsoNormal>These are shown in the data tree with a prefix of ‘PWDR’, ’HKLF’,
     3337‘IMG’, or ‘PDF’ and usually a file name. These constitute the data sets
    33533338(‘Histograms’) to be used by GSAS-II for analysis. Selection of these items
    33543339does not produce any information in the data window but does display the data
     
    33603345a powder diffraction data set (prefix ‘PWDR’) is selected from the </span><a
    33613346href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data
    3362 tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a variety
    3363 of subcategories in the tree are shown. The items that are shown depend on the
    3364 data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
     3347tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a
     3348variety of subcategories in the tree are shown. The items that are shown depend
     3349on the data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
    33653350
    33663351<h5><a name=Comments></a><a name=""></a><span style='mso-bookmark:Comments'><span
     
    33693354<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo7'><span
    33703355style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family:
    3371 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3356"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    33723357</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
    33733358‘<b style='mso-bidi-font-weight:normal'>Analysis</b>’ – <o:p></o:p></span></span></p>
     
    33763361text-indent:-.25in;mso-list:l22 level1 lfo8'><span style='mso-bookmark:Comments'><![if !supportLists]><span
    33773362style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3378 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3363style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    33793364style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Analyze</span></b></span><span
    33803365style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>
     
    34123397<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34133398style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3414 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3399style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    34153400style='mso-fareast-font-family:"Times New Roman"'>You can change <span
    34163401class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the ‘changed’
     
    34223407<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34233408style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3424 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3409style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    34253410style='mso-fareast-font-family:"Times New Roman"'>Modify the values of
    34263411‘changed’; this can be done on the plot by dragging the limit bars (left –
     
    34323417<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34333418style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3434 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3419style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    34353420style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    34363421normal'>File</b>’ – <o:p></o:p></span></p>
     
    34393424text-indent:-.25in;mso-list:l5 level2 lfo9;tab-stops:list 1.0in'><![if !supportLists]><span
    34403425style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3441 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3426style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    34423427style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    34433428style='mso-fareast-font-family:"Times New Roman"'> – this copies the limits
     
    34713456<p class=MsoNormal style='tab-stops:0in'><span style='mso-fareast-font-family:
    34723457"Times New Roman"'><span style='mso-tab-count:1'>            </span></span><!--[if gte msEquation 12]><m:oMath><i
    3473  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    3474  mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:3'> </span><m:r><span>B</m:r></span><m:r><span>=</m:r></span><m:r><span>A</m:r></span></span></i><m:d><m:dPr><span
    3475    style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     3458 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     3459 mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:3'> </span><m:r>B</m:r><m:r>=</m:r><m:r>A</m:r></span></i><m:d><m:dPr><span
     3460   style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    34763461   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34773462   normal'><m:ctrlPr></m:ctrlPr></span></m:dPr><m:e><m:f><m:fPr><m:type m:val="skw"/><span
    3478      style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     3463     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    34793464     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34803465     normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i style='mso-bidi-font-style:
    3481      normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    3482      "Times New Roman"'><m:r><span>sinQR</m:r></span></span></i></m:num><m:den><i
    3483      style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    3484      mso-fareast-font-family:"Times New Roman"'><m:r><span>QR</m:r></span></span></i></m:den></m:f></m:e></m:d><m:sSup><m:sSupPr><span
    3485    style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     3466     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     3467     "Times New Roman"'><m:r>sinQR</m:r></span></i></m:num><m:den><i
     3468     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     3469     mso-fareast-font-family:"Times New Roman"'><m:r>QR</m:r></span></i></m:den></m:f></m:e></m:d><m:sSup><m:sSupPr><span
     3470   style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    34863471   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34873472   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    3488    normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    3489    "Times New Roman"'><m:r><span>e</m:r></span></span></i></m:e><m:sup><i
    3490    style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    3491    mso-fareast-font-family:"Times New Roman"'><m:r><span>-</m:r></span><m:r><span>U</m:r></span></span></i><m:sSup><m:sSupPr><span
    3492      style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     3473   normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     3474   "Times New Roman"'><m:r>e</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
     3475   normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     3476   "Times New Roman"'><m:r>-</m:r><m:r>U</m:r></span></i><m:sSup><m:sSupPr><span
     3477     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    34933478     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34943479     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    3495      normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    3496      "Times New Roman"'><m:r><span>Q</m:r></span></span></i></m:e><m:sup><i
    3497      style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    3498      mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup></m:sup></m:sSup></m:oMath><![endif]--><![if !msEquation]><span
    3499 style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
    3500 "MS 明朝";mso-fareast-theme-font:minor-fareast;position:relative;top:7.0pt;
    3501 mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:EN-US;
    3502 mso-bidi-language:AR-SA'><img width=133 height=25 id="_x0000_i1025"
    3503 src="gsasII_files/image001.png"></span><![endif]><span style='mso-fareast-font-family:
    3504 "Times New Roman"'><span style='mso-tab-count:1'>     </span><o:p></o:p></span></p>
     3480     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     3481     "Times New Roman"'><m:r>Q</m:r></span></i></m:e><m:sup><i
     3482     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     3483     mso-fareast-font-family:"Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup></m:sup></m:sSup></m:oMath><![endif]--><![if !msEquation]><span
     3484style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
     3485"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
     3486top:16.0pt;mso-text-raise:-16.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     3487EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     3488 type="#_x0000_t75" style='width:133.5pt;height:38.25pt'>
     3489 <v:imagedata src="gsasII_files/image001.png" o:title="" chromakey="white"/>
     3490</v:shape><![endif]--><![if !vml]><img width=178 height=51
     3491src="gsasII_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     3492style='mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:
     34931'>     </span><o:p></o:p></span></p>
    35053494
    35063495<p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>where</span></span><span
     
    35223511<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35233512style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3524 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3513style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35253514style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    35263515normal'>File</b>’ – <o:p></o:p></span></p>
     
    35293518auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span
    35303519style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3531 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3520style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    35323521style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    35333522style='mso-fareast-font-family:"Times New Roman"'> – this copies the background
     
    35413530auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span
    35423531style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3543 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3532style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    35443533style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    35453534flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– this
    3546 copies only the refinement flags shown to other selected powder patterns. If
    3547 used, a dialog box (Copy Refinement Flags) will appear showing the list of
    3548 available powder patterns, you can copy the refinement flags to any or all of
    3549 them; select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the
    3550 copy; ‘Cancel’ to cancel the operation.<o:p></o:p></span></p>
     3535copies only the refinement flags shown to other selected powder patterns. If used,
     3536a dialog box (Copy Refinement Flags) will appear showing the list of available
     3537powder patterns, you can copy the refinement flags to any or all of them;
     3538select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy;
     3539‘Cancel’ to cancel the operation.<o:p></o:p></span></p>
    35513540
    35523541<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35533542style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3554 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3543style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35553544style='mso-fareast-font-family:"Times New Roman"'>You can select a different
    35563545Background function from the pull down tab.<o:p></o:p></span></p>
     
    35583547<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35593548style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3560 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3549style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35613550style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine/not
    35623551refine the background coefficients.<o:p></o:p></span></p>
     
    35643553<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35653554style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3566 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3555style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35673556style='mso-fareast-font-family:"Times New Roman"'>You can select the number of
    35683557background coefficients to be used (1-36).<o:p></o:p></span></p>
     
    35703559<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35713560style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3572 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3561style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35733562style='mso-fareast-font-family:"Times New Roman"'>You can change individual
    35743563background coefficient values. Enter the value then press Enter or click the
     
    35773566<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35783567style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3579 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3568style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35803569style='mso-fareast-font-family:"Times New Roman"'>You can introduce one or more
    35813570Debye scattering terms into the background. For each one you should enter a
     
    35863575<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35873576style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    3588 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3577style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35893578style='mso-fareast-font-family:"Times New Roman"'>You can introduce single
    3590 Bragg peaks into the background. For each you should specify at least the
    3591 position. Select parameters to refine; usually start with the ‘<span
    3592 class=SpellE>int</span>’ coefficients.<o:p></o:p></span></p>
     3579Bragg peaks into the background. For each you should specify at least the position.
     3580Select parameters to refine; usually start with the ‘<span class=SpellE>int</span>’
     3581coefficients.<o:p></o:p></span></p>
    35933582
    35943583<h4><a name="Instrument_Parameters"><u><span style='mso-fareast-font-family:
     
    36113600class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36123601color:windowtext;text-decoration:none;text-underline:none'><span
    3613 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3602style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36143603</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    36153604"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
     
    36213610class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36223611color:windowtext;text-decoration:none;text-underline:none'><span
    3623 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3612style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36243613</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36253614style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b><span
    3626 style='mso-fareast-font-family:"Times New Roman"'>- loads a GSAS-II instrument
    3627 parameter file (name.instprm), replacing the existing instrument parameter
    3628 values. All refinement flags are unset.<span class=MsoHyperlink><b
    3629 style='mso-bidi-font-weight:normal'><span style='color:windowtext;text-decoration:
    3630 none;text-underline:none'><o:p></o:p></span></b></span></span></p>
     3615style='mso-fareast-font-family:"Times New Roman"'>- loads a GSAS-II instrument parameter
     3616file (name.instprm), replacing the existing instrument parameter values. All
     3617refinement flags are unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight:
     3618normal'><span style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>
    36313619
    36323620<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36343622class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36353623color:windowtext;text-decoration:none;text-underline:none'><span
    3636 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3624style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36373625</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36383626style='mso-fareast-font-family:"Times New Roman"'>Save profile… - </span></b><span
    3639 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument parameter
    3640 values in a simple text file (name.instprm); you will be prompted for the file
    3641 name – do not change the extension. This file may be edited but heed the
    3642 warning to not change the parameter names, the order of the parameter records
    3643 or add new parameter records as this will invalidate the file. You may only
    3644 change the numeric values if necessary. You can change or add comment records
    3645 (begins with ‘#’).<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    3646 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>
     3627style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument
     3628parameter values in a simple text file (name.instprm); you will be prompted for
     3629the file name – do not change the extension. This file may be edited but heed
     3630the warning to not change the parameter names, the order of the parameter
     3631records or add new parameter records as this will invalidate the file. You may
     3632only change the numeric values if necessary. You can change or add comment
     3633records (begins with ‘#’).<span class=MsoHyperlink><b style='mso-bidi-font-weight:
     3634normal'><span style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>
    36473635
    36483636<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36503638class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36513639color:windowtext;text-decoration:none;text-underline:none'><span
    3652 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3640style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36533641</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36543642style='mso-fareast-font-family:"Times New Roman"'>Reset profile </span></b><span
     
    36623650class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36633651color:windowtext;text-decoration:none;text-underline:none'><span
    3664 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3652style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36653653</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36663654style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
     
    36853673class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36863674color:windowtext;text-decoration:none;text-underline:none'><span
    3687 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3675style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    36883676</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36893677style='mso-fareast-font-family:"Times New Roman"'>Copy flags </span></b><span
     
    37083696class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    37093697color:windowtext;text-decoration:none;text-underline:none'><span
    3710 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3698style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    37113699</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    37123700"Times New Roman"'>You can change any of the profile coefficients<span
     
    37173705class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    37183706color:windowtext;text-decoration:none;text-underline:none'><span
    3719 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3707style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    37203708</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    37213709"Times New Roman"'>You can choose to refine any profile coefficients. <b
     
    37553743color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37563744none;text-underline:none'><span style='mso-list:Ignore'>1.<span
    3757 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3745style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37583746style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    37593747normal;mso-bidi-font-weight:bold'>Menu ‘</span></span><span style='mso-bookmark:
     
    37693757color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37703758none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    3771 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3759style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37723760style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Load</span></span><span
    37733761style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    37823770color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37833771none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    3784 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3772style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37853773style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span></span><span
    37863774style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    37953783class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    37963784color:windowtext;text-decoration:none;text-underline:none'><span
    3797 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3785style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    37983786</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    37993787style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
     
    38113799class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    38123800color:windowtext;text-decoration:none;text-underline:none'><span
    3813 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3801style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    38143802</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    38153803style='mso-fareast-font-family:"Times New Roman"'>Copy flags</span></b></span><span
    38163804style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>
    38173805- – this copies the sample parameter refinement flags shown to other selected
    3818 powder patterns. If used, a dialog box (Copy refinement flags) will appear
    3819 showing the list of available powder patterns, you can copy the sample
    3820 parameter refinement flags to any or all of them; select ‘All’ to copy them to
    3821 all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
    3822 operation. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    3823 none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     3806powder patterns. If used, a dialog box (Copy refinement flags) will appear showing
     3807the list of available powder patterns, you can copy the sample parameter
     3808refinement flags to any or all of them; select ‘All’ to copy them to all
     3809patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. <span
     3810class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3811text-underline:none'><o:p></o:p></span></span></span></span></p>
    38243812
    38253813<h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:
     
    38443832style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    38453833normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3846 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3834style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    38473835</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    38483836"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    38593847color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38603848none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    3861 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38623850style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Auto search</span></span><span
    38633851style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    38743862color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38753863none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    3876 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3864style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38773865class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span
    38783866style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    38793867color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets peak
    38803868parameters, background and instrument parameter values varied in the last peak
    3881 fitting refinement back to their original values. Use this to recover from a failed
    3882 refinement. Note:<span style="mso-spacerun:yes">  </span>there is only a single
    3883 level of recovery available.<span class=MsoHyperlink><span style='color:windowtext;
    3884 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3869fitting refinement back to their original values. Use this to recover from a
     3870failed refinement. Note:<span style='mso-spacerun:yes'>  </span>there is only a
     3871single level of recovery available.<span class=MsoHyperlink><span
     3872style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    38853873
    38863874<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    38893877color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38903878none;text-underline:none'><span style='mso-list:Ignore'>c.<span
    3891 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3879style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38923880style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span
    38933881class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span
     
    38983886The refinement will proceed until convergence. We suggest you vary the
    38993887intensity along with the background first (the default), then vary the position
    3900 and instrument parameters after. The order will depend on how poor is the initial
    3901 estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To determine
    3902 how to proceed, examine in detail the powder pattern difference curve displayed
    3903 in the GSASII Plots window. If individual peaks show peak widths that are
    3904 widely different, their individual sigma and gamma parameters may be refined.
    3905 If the refinement results in negative peak coefficients, these will be
     3888and instrument parameters after. The order will depend on how poor is the
     3889initial estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To
     3890determine how to proceed, examine in detail the powder pattern difference curve
     3891displayed in the GSASII Plots window. If individual peaks show peak widths that
     3892are widely different, their individual sigma and gamma parameters may be
     3893refined. If the refinement results in negative peak coefficients, these will be
    39063894highlighted in red. If this happens, you should </span></span><span
    39073895style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    39173905color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39183906none;text-underline:none'><span style='mso-list:Ignore'>d.<span
    3919 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    3920 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one cycle
    3921 </span></span><span style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:
    3922 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3923 bold'>– perform a single cycle of least squares refinement. This can be used in
    3924 difficult cases to get a refinement started toward convergence.<span
    3925 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3926 text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3907style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3908style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one
     3909cycle </span></span><span style='mso-bookmark:Index_Peaks'><span
     3910style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     3911normal;mso-bidi-font-weight:bold'>– perform a single cycle of least squares
     3912refinement. This can be used in difficult cases to get a refinement started
     3913toward convergence.<span class=MsoHyperlink><span style='color:windowtext;
     3914text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    39273915
    39283916<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    39313919color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39323920none;text-underline:none'><span style='mso-list:Ignore'>e.<span
    3933 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3921style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39343922style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig
    39353923and gam </span></span><span style='mso-bookmark:Index_Peaks'><span
     
    39453933color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39463934none;text-underline:none'><span style='mso-list:Ignore'>f.<span
    3947 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3935style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39483936style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Clear peaks </span></span><span
    39493937style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    39563944style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    39573945normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3958 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3946style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    39593947</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    39603948"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    39723960style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    39733961normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3974 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3962style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    39753963</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    39763964"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    39873975style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    39883976none;text-underline:none'><span style='mso-list:Ignore'>4.<span
    3989 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3977style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39903978style='mso-fareast-font-family:"Times New Roman"'>You can change individual
    39913979peak coefficient values. Enter the value then press Enter or Tab or click the
     
    39983986class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    39993987color:windowtext;text-decoration:none;text-underline:none'><span
    4000 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3988style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40013989</span></span></span></span><![endif]>You can change the refine flags either by
    40023990clicking on the box or by selecting one and then selecting the column (a single
     
    40103998style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    40113999normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    4012 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4000style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40134001</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    40144002"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    40474035class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    40484036color:windowtext;text-decoration:none;text-underline:none'><span
    4049 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4037style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40504038</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    40514039"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
     
    40574045is obtained from Bragg’s Law after applying the Zero correction shown on the </span><a
    40584046href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman";
    4059 color:windowtext;text-decoration:none;text-underline:none'>Instrument Parameters</span></a><span
    4060 style='mso-fareast-font-family:"Times New Roman"'> table to the position shown
    4061 here.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    4062 none;text-underline:none'><o:p></o:p></span></span></span></p>
     4047color:windowtext;text-decoration:none;text-underline:none'>Instrument
     4048Parameters</span></a><span style='mso-fareast-font-family:"Times New Roman"'>
     4049table to the position shown here.<span class=MsoHyperlink><span
     4050style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    40634051
    40644052<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l27 level1 lfo16'><![if !supportLists]><span
    40654053class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    40664054color:windowtext;text-decoration:none;text-underline:none'><span
    4067 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4055style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40684056</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4069 "Times New Roman"'>You may deselect individual peaks from indexing by
    4070 unchecking the corresponding ‘use’ box.<span class=MsoHyperlink><span
    4071 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     4057"Times New Roman"'>You may deselect individual peaks from indexing by unchecking
     4058the corresponding ‘use’ box.<span class=MsoHyperlink><span style='color:windowtext;
     4059text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    40724060
    40734061<h4><a name="Cell_Indexing_Refine"></a><a name="Unit_Cells_List"></a><span
     
    40884076"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    40894077style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4090 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4078field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    40914079\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    40924080 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    40944082"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    40954083style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4096 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4084field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    40974085\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    40984086 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    41004088"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41014089style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4102 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4090field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    41034091\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41044092 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    41064094"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41074095style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4108 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4096field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    41094097\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41104098 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    41124100"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41134101style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4114 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4102field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    41154103\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41164104 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    41184106"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41194107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4120 field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4108field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List
    41214109\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41224110 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
     
    41344122class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41354123color:windowtext;text-decoration:none;text-underline:none'><span
    4136 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4124style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41374125</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    41384126style='mso-fareast-font-family:"Times New Roman"'>Select <span class=SpellE>Bravais</span>
     
    41464134class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41474135color:windowtext;text-decoration:none;text-underline:none'><span
    4148 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4136style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41494137</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    41504138style='mso-fareast-font-family:"Times New Roman"'>Max <span class=SpellE>Nc</span>/Nobs
     
    41604148class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41614149color:windowtext;text-decoration:none;text-underline:none'><span
    4162 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4150style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41634151</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    41644152style='mso-fareast-font-family:"Times New Roman"'>Start Volume </span></b></span><span
     
    41724160class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41734161color:windowtext;text-decoration:none;text-underline:none'><span
    4174 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4162style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41754163</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4176 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell
    4177 Index/Refine’ </b>– <span class=MsoHyperlink><span style='color:windowtext;
    4178 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4164"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell Index/Refine’
     4165</b>– <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4166none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    41794167
    41804168<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     
    41834171style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    41844172none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    4185 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4173style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    41864174style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Index
    41874175Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
     
    42044192style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42054193none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    4206 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4194style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42074195style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    42084196Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
     
    42214209style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42224210none;text-underline:none'><span style='mso-list:Ignore'>c.<span
    4223 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4211style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42244212style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    42254213cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
     
    42364224style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42374225none;text-underline:none'><span style='mso-list:Ignore'>d.<span
    4238 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4226style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42394227style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Make
    42404228new phase</span></b></span><span style='mso-bookmark:Reflection_List'><span
     
    42544242class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    42554243color:windowtext;text-decoration:none;text-underline:none'><span
    4256 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4244style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    42574245</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    42584246style='mso-fareast-font-family:"Times New Roman"'>Select another solution – </span></b></span><span
     
    42674255class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    42684256color:windowtext;text-decoration:none;text-underline:none'><span
    4269 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4257style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    42704258</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    42714259style='mso-fareast-font-family:"Times New Roman"'>Select ‘keep’ –</span></b></span><span
     
    42934281class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    42944282color:windowtext;text-decoration:none;text-underline:none'><span
    4295 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4283style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    42964284</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    42974285"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Reflection
     
    43034291class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    43044292color:windowtext;text-decoration:none;text-underline:none'><span
    4305 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4293style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43064294</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    43074295"Times New Roman"'>Select phase – if there is more than one phase; you can
     
    43204308
    43214309<p class=MsoNormal>This controls the display of the single crystal reflections
    4322 on the plot. <span class=GramE>If available a green ring is shown for
    4323 F-observed, a blue ring for F-calculated and a central disk for <span
    4324 style='font-family:Calibri'>Δ</span>F (green for Fo&gt;Fc and red for
    4325 Fo&lt;Fc).</span></p>
     4310on the plot. If available a green ring is shown for F-observed, a blue ring for
     4311F-calculated and a central disk for <span style='font-family:"Calibri","sans-serif"'>Δ</span>F
     4312(green for <span class=GramE>Fo&gt;</span>Fc and red for Fo&lt;Fc).</p>
    43264313
    43274314<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    43294316<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43304317style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    4331 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43324319style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    43334320the scale</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    43364323<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43374324style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    4338 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4325style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43394326style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    43404327the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    43434330<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43444331style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    4345 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4332style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43464333style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    43474334plot type</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    43484335the choices are either F or F<sup>2</sup>, </span><span style='font-family:
    4349 Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
     4336"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43504337style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>/</span><span
    4351 class=GramE><span style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(</span></span><span
    4352 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span
     4338class=GramE><span style='font-family:"Calibri","sans-serif";mso-fareast-font-family:
     4339"Times New Roman"'>σ(</span></span><span style='font-family:"Calibri","sans-serif";
     4340mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span
    43534341style='mso-fareast-font-family:"Times New Roman"'>, </span><span
    4354 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
     4342style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43554343style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>&gt;</span><span
    4356 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
     4344style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
    43574345style='mso-fareast-font-family:"Times New Roman"'> or </span><span
    4358 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
     4346style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43594347style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>&gt;3</span><span
    4360 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
     4348style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
    43614349style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    43624350
    43634351<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43644352style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    4365 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4353style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43664354style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    43674355layer </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– move
     
    44494437class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44504438color:windowtext;text-decoration:none;text-underline:none'><span
    4451 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4439style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    44524440</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    44534441"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> –
     
    44604448class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44614449color:windowtext;text-decoration:none;text-underline:none'><span
    4462 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4450style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    44634451</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    44644452style='mso-fareast-font-family:"Times New Roman"'>Fourier maps</span></b><span
     
    44724460class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44734461color:windowtext;text-decoration:none;text-underline:none'><span
    4474 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4462style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    44754463</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    44764464style='mso-fareast-font-family:"Times New Roman"'>Search maps </span></b><span
     
    44894477class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44904478color:windowtext;text-decoration:none;text-underline:none'><span
    4491 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4479style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    44924480</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    44934481style='mso-fareast-font-family:"Times New Roman"'>Charge flipping </span></b><span
     
    45124500class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45134501color:windowtext;text-decoration:none;text-underline:none'><span
    4514 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4502style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45154503</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45164504style='mso-fareast-font-family:"Times New Roman"'>Clear map </span></b><span
     
    45234511class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45244512color:windowtext;text-decoration:none;text-underline:none'><span
    4525 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4513style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45264514</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    45274515"Times New Roman"'>The items in the upper part of the General page that can be
     
    45344522class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45354523color:windowtext;text-decoration:none;text-underline:none'><span
    4536 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4524style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45374525</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45384526style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
     
    45454533class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45464534color:windowtext;text-decoration:none;text-underline:none'><span
    4547 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4535style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45484536</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45494537style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
    4550 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when there
    4551 are no atoms in the Atoms page for this phase. Select it when the phase is
    4552 initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     4538style='mso-fareast-font-family:"Times New Roman"'>this can only be set when
     4539there are no atoms in the Atoms page for this phase. Select it when the phase
     4540is initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    45534541
    45544542<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    45564544class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45574545color:windowtext;text-decoration:none;text-underline:none'><span
    4558 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4546style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45594547</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45604548style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
     
    45724560auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    45734561style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4574 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4562style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    45754563style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    45764564unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     
    45784566refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>)
    45794567in the expression</span><i style='mso-bidi-font-style:normal'><span
    4580 style='font-family:"Cambria Math";mso-fareast-font-family:"Times New Roman"'><br>
     4568style='font-family:"Cambria Math","serif";mso-fareast-font-family:"Times New Roman"'><br>
    45814569</span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
    4582     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4570    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    45834571    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    45844572    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4585     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4586     "Times New Roman"'><m:r><span>d</m:r></span></span></i></m:e><m:sup><i
    4587     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4588     mso-fareast-font-family:"Times New Roman"'><m:r><span>*2</m:r></span></span></i></m:sup></m:sSup><i
    4589   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4590   mso-fareast-font-family:"Times New Roman"'><m:r><span>=</m:r></span></span></i><m:sSub><m:sSubPr><span
    4591     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4573    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4574    "Times New Roman"'><m:r>d</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
     4575    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4576    "Times New Roman"'><m:r>*2</m:r></span></i></m:sup></m:sSup><i
     4577  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4578  mso-fareast-font-family:"Times New Roman"'><m:r>=</m:r></span></i><m:sSub><m:sSubPr><span
     4579    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    45924580    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    45934581    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4594     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4595     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4596     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4597     mso-fareast-font-family:"Times New Roman"'><m:r><span>0</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4598     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4582    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4583    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4584    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4585    "Times New Roman"'><m:r>0</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
     4586    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    45994587    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46004588    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4601     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4602     "Times New Roman"'><m:r><span>h</m:r></span></span></i></m:e><m:sup><i
    4603     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4604     mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i
    4605   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4606   mso-fareast-font-family:"Times New Roman"'><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span
    4607     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4589    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4590    "Times New Roman"'><m:r>h</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
     4591    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4592    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
     4593  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4594  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
     4595    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46084596    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46094597    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4610     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4611     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4612     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4613     mso-fareast-font-family:"Times New Roman"'><m:r><span>1</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4614     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4598    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4599    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4600    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4601    "Times New Roman"'><m:r>1</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
     4602    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46154603    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46164604    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4617     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4618     "Times New Roman"'><m:r><span>k</m:r></span></span></i></m:e><m:sup><i
    4619     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4620     mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i
    4621   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4622   mso-fareast-font-family:"Times New Roman"'><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span
    4623     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4605    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4606    "Times New Roman"'><m:r>k</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
     4607    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4608    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
     4609  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4610  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
     4611    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46244612    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46254613    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4626     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4627     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4628     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4629     mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4630     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4614    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4615    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4616    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4617    "Times New Roman"'><m:r>2</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
     4618    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46314619    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46324620    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4633     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4634     "Times New Roman"'><m:r><span>l</m:r></span></span></i></m:e><m:sup><i
    4635     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4636     mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i
    4637   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4638   mso-fareast-font-family:"Times New Roman"'><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span
    4639     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4621    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4622    "Times New Roman"'><m:r>l</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
     4623    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4624    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
     4625  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4626  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
     4627    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46404628    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46414629    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4642     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4643     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4644     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4645     mso-fareast-font-family:"Times New Roman"'><m:r><span>3</m:r></span></span></i></m:sub></m:sSub><i
    4646   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4647   mso-fareast-font-family:"Times New Roman"'><m:r><span>h</m:r></span><m:r><span>k</m:r></span><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span
    4648     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4630    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4631    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4632    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4633    "Times New Roman"'><m:r>3</m:r></span></i></m:sub></m:sSub><i
     4634  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4635  mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>k</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
     4636    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46494637    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46504638    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4651     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4652     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4653     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4654     mso-fareast-font-family:"Times New Roman"'><m:r><span>4</m:r></span></span></i></m:sub></m:sSub><i
    4655   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4656   mso-fareast-font-family:"Times New Roman"'><m:r><span>h</m:r></span><m:r><span>l</m:r></span><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span
    4657     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
     4639    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4640    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4641    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4642    "Times New Roman"'><m:r>4</m:r></span></i></m:sub></m:sSub><i
     4643  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4644  mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>l</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
     4645    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
    46584646    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46594647    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4660     normal'><span style='font-family:"Cambria Math";mso-fareast-font-family:
    4661     "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i
    4662     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4663     mso-fareast-font-family:"Times New Roman"'><m:r><span>5</m:r></span></span></i></m:sub></m:sSub><i
    4664   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    4665   mso-fareast-font-family:"Times New Roman"'><m:r><span>kl</m:r></span></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
    4666 style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
    4667 "MS 明朝";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4668 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><img width=254 height=16
    4669 id="_x0000_i1025" src="gsasII_files/image002.png"></span><![endif]></p>
     4648    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4649    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
     4650    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
     4651    "Times New Roman"'><m:r>5</m:r></span></i></m:sub></m:sSub><i
     4652  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4653  mso-fareast-font-family:"Times New Roman"'><m:r>k&#55349;&#56409;</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
     4654style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
     4655"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
     4656mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4657 id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'>
     4658 <v:imagedata src="gsasII_files/image003.png" o:title="" chromakey="white"/>
     4659</v:shape><![endif]--><![if !vml]><img width=335 height=19
     4660src="gsasII_files/image004.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    46704661
    46714662<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    46734664class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    46744665color:windowtext;text-decoration:none;text-underline:none'><span
    4675 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4666style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    46764667</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    46774668normal'><span style='mso-fareast-font-family:"Times New Roman"'>a</span></b></span><b
     
    46794670b, c, alpha, beta, gamma</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    46804671– lattice parameters; only those permitted by the space group are shown. The <span
    4681 class=GramE>volume<span style="mso-spacerun:yes">  </span>is</span> computed
     4672class=GramE>volume<span style='mso-spacerun:yes'>  </span>is</span> computed
    46824673from the values entered.</span><span class=MsoHyperlink><span style='color:
    46834674windowtext'><o:p></o:p></span></span></p>
     
    46864677class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    46874678color:windowtext;text-decoration:none;text-underline:none'><span
    4688 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4679style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    46894680</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    46904681"Times New Roman"'>If there are entries in the Atoms page then the Elements
     
    46984689class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    46994690color:windowtext;text-decoration:none;text-underline:none'><span
    4700 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4691style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47014692</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47024693"Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span
     
    47074698class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47084699color:windowtext;text-decoration:none;text-underline:none'><span
    4709 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4700style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47104701</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47114702style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span
     
    47224713class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47234714color:windowtext;text-decoration:none;text-underline:none'><span
    4724 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4715style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47254716</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47264717style='mso-fareast-font-family:"Times New Roman"'>Pawley <span class=SpellE>dmin</span></span></b><span
     
    47354726class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47364727color:windowtext;text-decoration:none;text-underline:none'><span
    4737 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4728style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47384729</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47394730style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
     
    47474738class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47484739color:windowtext;text-decoration:none;text-underline:none'><span
    4749 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4740style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47504741</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47514742"Times New Roman"'>Fourier map controls are shown next on the General page. A
     
    47594750class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47604751color:windowtext;text-decoration:none;text-underline:none'><span
    4761 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4752style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47624753</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47634754"Times New Roman"'>Charge flip controls are below the Fourier map controls.<span
     
    47694760class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47704761color:windowtext;text-decoration:none;text-underline:none'><span
    4771 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4762style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47724763</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47734764style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span
     
    47824773class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47834774color:windowtext;text-decoration:none;text-underline:none'><span
    4784 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4775style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47854776</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47864777style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span
    4787 style='mso-fareast-font-family:"Times New Roman"'>– This is an element form
    4788 factor chosen to normalize the structure factors before charge flipping. <b
     4778style='mso-fareast-font-family:"Times New Roman"'>– This is an element form factor
     4779chosen to normalize the structure factors before charge flipping. <b
    47894780style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from
    47904781the lower right of the Periodic Table display shown when this is selected.<span
     
    47964787class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47974788color:windowtext;text-decoration:none;text-underline:none'><span
    4798 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4789style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47994790</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    48004791style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span
     
    48084799auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48094800style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4810 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4801style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48114802class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    4812 "Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span
    4813 style='mso-fareast-font-family:"Times New Roman"'>-Factor</span></b><span
    4814 style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on
    4815 the density map, all densities below this are charge flipped.</span></p>
     4803"Times New Roman"'>k-Factor</span></b></span><span style='mso-fareast-font-family:
     4804"Times New Roman"'> – This is the threshold on the density map, all densities
     4805below this are charge flipped.</span></p>
    48164806
    48174807<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    48184808auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48194809style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    4820 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4810style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48214811class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    4822 "Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span
    4823 style='mso-fareast-font-family:"Times New Roman"'>-Max</span></b><span
    4824 style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold
    4825 on the density may; all densities above this are charge flipped. In this way
    4826 the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom
    4827 problems and larger for heavy atom ones.<o:p></o:p></span></p>
     4812"Times New Roman"'>k-Max</span></b></span><span style='mso-fareast-font-family:
     4813"Times New Roman"'> – This is an upper threshold on the density may; all
     4814densities above this are charge flipped. In this way the “uranium solution”
     4815problem is avoided. Use k-Max = 10-12 for equal atom problems and larger for
     4816heavy atom ones.<o:p></o:p></span></p>
    48284817
    48294818<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo20'><![if !supportLists]><span
    48304819style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    4831 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    4832 style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated
    4833 Annealing controls are at the bottom of the window. (Future capability &amp;
    4834 under development).<o:p></o:p></span></p>
     4820style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4821style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated Annealing
     4822controls are at the bottom of the window. (Future capability &amp; under
     4823development).<o:p></o:p></span></p>
    48354824
    48364825<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    48374826auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48384827style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4839 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4828style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    48404829style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
    48414830set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    48424831This is the source of structure factors to be used in a charge flip
    4843 calculation. These may be either a single crystal data set, or structure
    4844 factors extracted from a powder pattern via a Pawley refinement or a Rietveld
     4832calculation. These may be either a single crystal data set, or structure factors
     4833extracted from a powder pattern via a Pawley refinement or a Rietveld
    48454834refinement.<o:p></o:p></span></p>
    48464835
     
    48494838class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48504839color:windowtext;text-decoration:none;text-underline:none'><span
    4851 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4840style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    48524841</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    4853 normal'><span style='mso-fareast-font-family:"Times New Roman"'>d</span></b></span><b
    4854 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>-min
     4842normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min</span></b></span><b
     4843style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>
    48554844</span></b><span style='mso-fareast-font-family:"Times New Roman"'>- This
    48564845restricts the set of reflections to be used in the MC/SA run.</span><span
     
    48624851class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48634852color:windowtext;text-decoration:none;text-underline:none'><span
    4864 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4853style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    48654854</span></span></span></span><![endif]><span class=MsoHyperlink><b
    48664855style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     
    48744863class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48754864color:windowtext;text-decoration:none;text-underline:none'><span
    4876 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4865style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    48774866</span></span></span></span><![endif]><span class=MsoHyperlink><b
    48784867style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     
    48874876class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48884877color:windowtext;text-decoration:none;text-underline:none'><span
    4889 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4878style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    48904879</span></span></span></span><![endif]><span class=MsoHyperlink><b
    48914880style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     
    48994888
    49004889<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><i
    4901 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
     4890style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    49024891mso-fareast-font-family:"Times New Roman"'><br style='mso-special-character:
    49034892line-break'>
     
    49074896
    49084897<h4><a name=Atoms></a><u>Atoms</u><span class=MsoHyperlink><span
    4909 style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
     4898style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
    49104899"Times New Roman";color:#4F4FFF;font-style:normal;text-decoration:none;
    49114900text-underline:none'><o:p></o:p></span></span></h4>
     
    49234912class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49244913color:windowtext;text-decoration:none;text-underline:none'><span
    4925 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4914style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49264915</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Atom</b><b
    49274916style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>
     
    49354924class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49364925color:windowtext;text-decoration:none;text-underline:none'><span
    4937 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4926style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49384927</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49394928style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span
     
    49464935class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49474936color:windowtext;text-decoration:none;text-underline:none'><span
    4948 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4937style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49494938</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49504939style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
    4951 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    4952 all atoms from last selection to the selected row (or top is none previously
     4940style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects all
     4941atoms from last selection to the selected row (or top is none previously
    49534942selected).<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    49544943none;text-underline:none'><o:p></o:p></span></span></span></p>
     
    49584947class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49594948color:windowtext;text-decoration:none;text-underline:none'><span
    4960 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4949style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49614950</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49624951style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
     
    49694958class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49704959color:windowtext;text-decoration:none;text-underline:none'><span
    4971 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4960style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49724961</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49734962style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
    49744963style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    4975 that atom for moving; the status line at bottom of window will show name of
    4976 atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
     4964that atom for moving; the status line at bottom of window will show name of atom
     4965selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
    49774966select a target row for this atom; insertion will be before this row and the
    49784967table will be updated to show the change. NB: the <b style='mso-bidi-font-weight:
     
    49844973class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49854974color:windowtext;text-decoration:none;text-underline:none'><span
    4986 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4975style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49874976</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    49884977left click a Type column heading</b>: a dialog box is shown that allows you to
     
    49944983class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49954984color:windowtext;text-decoration:none;text-underline:none'><span
    4996 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4985style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    49974986</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    49984987click a refine or I/A column heading</b><span style='mso-fareast-font-family:
     
    50044993class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50054994color:windowtext;text-decoration:none;text-underline:none'><span
    5006 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4995style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50074996</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50084997style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span
    5009 style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by
    5010 the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
     4998style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by the
     4999mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
    50115000style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b style='mso-bidi-font-weight:
    50125001normal'>Ctrl</b> allow selection of multiple cells but no use is made of them).
    5013 An individual data item can be cup/pasted anywhere including from/to another document.
    5014 Bad entries are rejected. If any entry is changed, press <b style='mso-bidi-font-weight:
    5015 normal'>Enter</b> key or select another atom entry to apply the change.<span
    5016 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    5017 text-underline:none'><o:p></o:p></span></span></span></p>
     5002An individual data item can be cup/pasted anywhere including from/to another
     5003document. Bad entries are rejected. If any entry is changed, press <b
     5004style='mso-bidi-font-weight:normal'>Enter</b> key or select another atom entry
     5005to apply the change.<span class=MsoHyperlink><span style='color:windowtext;
     5006text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    50185007
    50195008<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    50215010class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50225011color:windowtext;text-decoration:none;text-underline:none'><span
    5023 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5012style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50245013</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50255014style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
     
    50325021class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50335022color:windowtext;text-decoration:none;text-underline:none'><span
    5034 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5023style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50355024</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50365025style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
     
    50445033class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50455034color:windowtext;text-decoration:none;text-underline:none'><span
    5046 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5035style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50475036</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    50485037normal'><span style='mso-fareast-font-family:"Times New Roman"'>refine</span></b></span><span
    5049 style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of
    5050 allowed refinement flag choices to be shown; select one (top entry is blank for
    5051 no refinement).<span class=MsoHyperlink><span style='color:windowtext;
    5052 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     5038style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of allowed
     5039refinement flag choices to be shown; select one (top entry is blank for no
     5040refinement).<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     5041none;text-underline:none'><o:p></o:p></span></span></span></p>
    50535042
    50545043<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    50565045class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50575046color:windowtext;text-decoration:none;text-underline:none'><span
    5058 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5047style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50595048</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
    5060 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x</span></b></span><b
    5061 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>,y,z</span></b></span><span
     5049style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x,</span></b></span><b
     5050style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>y,z</span></b></span><span
    50625051style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate.
    50635052Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
     
    50685057class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50695058color:windowtext;text-decoration:none;text-underline:none'><span
    5070 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5059style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50715060</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
    5072 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso,Uij</span></b></span></span><span
     5061style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,</span></b></span><b
     5062style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Uiso,Uij</span></b></span><span
    50735063style='mso-fareast-font-family:"Times New Roman"'> – change these values;
    50745064numeric entry only.<span class=MsoHyperlink><span style='color:windowtext;
     
    50795069class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50805070color:windowtext;text-decoration:none;text-underline:none'><span
    5081 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5071style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    50825072</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50835073style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
     
    50945084name=Texture></a><a name="Draw_Options"></a><![if !supportLists]><span
    50955085style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    5096 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5086style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    50975087‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
    50985088operations that can be performed on your selected atoms. You must select one or
     
    51025092auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51035093style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5104 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5094style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51055095style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= Unk)
    51065096at 0,0,0 to the end of the atom table, it is also drawn as an H atom in the
     
    51105100auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51115101style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5112 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5102style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51135103style='mso-bidi-font-weight:normal'>Append view point</b> – add an H atom
    51145104(name= Unk) to the end of the atom table with coordinates matching the location
     
    51185108auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51195109style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5120 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5110style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51215111style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name=
    51225112Unk) at 0,0,0 before the selected atom, it is also drawn as an H atom in the
     
    51265116auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51275117style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    5128 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5118style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51295119style='mso-bidi-font-weight:normal'>Insert view point</b> – insert an H atom
    51305120(name= Unk) before the selected atom with coordinates matching the location of
     
    51345124auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51355125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    5136 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51375127style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be
    5138 deleted from the atom <span class=GramE>list,</span> they should also vanish from
    5139 the structure drawing.</p>
     5128deleted from the atom <span class=GramE>list,</span> they should also vanish
     5129from the structure drawing.</p>
    51405130
    51415131<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51425132auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51435133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    5144 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5134style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51455135style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> – A popup
    51465136dialog box appears; select refinement flags to apply to all selected atoms.</p>
     
    51495139auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51505140style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    5151 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5141style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51525142style='mso-bidi-font-weight:normal'>Modify atom parameters</b> – A popup dialog
    5153 box appears with a list of atom parameter names; select one to apply to all atoms.
    5154 <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected atoms
    5155 according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup> atom
    5156 in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will give
    5157 periodic table popup; selected element valence will be used for all selected
    5158 atoms and atoms names will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b>
    5159 will give popup with choices to be used for all selected atoms. <b
    5160 style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to be
    5161 applied to the parameter for all selected atoms. <span class=SpellE><b
     5143box appears with a list of atom parameter names; select one to apply to all
     5144atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected
     5145atoms according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup>
     5146atom in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will
     5147give periodic table popup; selected element valence will be used for all
     5148selected atoms and atoms names will be changed. <b style='mso-bidi-font-weight:
     5149normal'>I/A</b> will give popup with choices to be used for all selected atoms.
     5150<b style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to
     5151be applied to the parameter for all selected atoms. <span class=SpellE><b
    51625152style='mso-bidi-font-weight:normal'>Uiso</b></span> and <span class=SpellE><b
    51635153style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new
     
    51675157auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51685158style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    5169 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5159style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51705160style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box
    51715161appears; select space group operator/unit cell translation to apply to the
     
    51765166auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51775167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    5178 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5179 style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – </p>
     5168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5169</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Reload
     5170draw atoms</b> – </p>
    51805171
    51815172<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo21'><![if !supportLists]><span
    51825173style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    5183 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
     5174style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
    51845175style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p>
    51855176
     
    51875178text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51885179style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5189 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5180style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    51905181style='mso-bidi-font-weight:normal'>Distances &amp; Angles – </b>compute
    51915182distances and angles with esds (if possible) for selected atoms. A popup dialog
     
    52155206<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52165207style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    5217 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5218 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select individual
    5219 atoms by a left click of the mouse when pointed at the left most column (atom
    5220 numbers) of the atom display; hold down the Ctrl key to add to your selection;
    5221 a previously selected atom will be deselected; hold down Shift key to select
    5222 from last in list selected to current selection. A selected atom will be
    5223 highlighted (in grey) and the atoms will be shown in green on the plot.
     5208style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5209style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select
     5210individual atoms by a left click of the mouse when pointed at the left most
     5211column (atom numbers) of the atom display; hold down the Ctrl key to add to
     5212your selection; a previously selected atom will be deselected; hold down Shift
     5213key to select from last in list selected to current selection. A selected atom
     5214will be highlighted (in grey) and the atoms will be shown in green on the plot.
    52245215Selection without the Ctrl key will clear previous selections. A double left
    52255216click in the (empty) upper left box will select or deselect all atoms.</p>
     
    52275218<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52285219style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    5229 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5220style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52305221style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an
    52315222atom by a left click of the mouse while holding down the Shift key and pointed
    5232 at the center of the displayed atom, it will turn green if successful and the corresponding
    5233 entry in the table will be highlighted (in grey); any previous selections will
    5234 be cleared. To add to .your selection use the right mouse button (Shift down);
    5235 if a previously selection is reselected it is removed from the selection list. <b
    5236 style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding
    5237 behind the one you are trying to select, they may be selected inadvertently.
    5238 You can rotate the structure anytime during the selection process.</p>
     5223at the center of the displayed atom, it will turn green if successful and the
     5224corresponding entry in the table will be highlighted (in grey); any previous
     5225selections will be cleared. To add to .your selection use the right mouse
     5226button (Shift down); if a previously selection is reselected it is removed from
     5227the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of
     5228atoms that are hiding behind the one you are trying to select, they may be
     5229selected inadvertently. You can rotate the structure anytime during the selection
     5230process.</p>
    52395231
    52405232<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52415233style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    5242 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5234style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52435235style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op
    52445236column heading</b>: a dialog box is shown that allows you to select all atoms
     
    52485240<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52495241style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    5250 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5242style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52515243style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color
    52525244column</b>: a dialog box is shown that allows you to select a rendering option
     
    52605252<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52615253style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    5262 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5254style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    52635255‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
    52645256operations that can be performed on your selected atoms. You must select one or
     
    52685260auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    52695261style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5270 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52715263style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style
    52725264for the selected atoms</p>
     
    52755267auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    52765268style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5277 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5269style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52785270style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be
    52795271shown as a label for each atom in selection. The choices are: none, type, name
     
    52835275auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    52845276style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5285 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5277style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52865278style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the
    52875279atom; a color choice dialog is displayed that covers the entire color spectrum.
     
    52925284auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    52935285style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    5294 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5286style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52955287style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom
    52965288color back to their defaults for the selected atoms.</p>
     
    52995291auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53005292style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    5301 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5293style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53025294style='mso-bidi-font-weight:normal'>View point</b> – position the plot view
    53035295point to the first atom in the selection.</p>
     
    53065298auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53075299style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    5308 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5300style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53095301style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms,
    53105302new ones are added to the bottom of the list after applying your choice of
     
    53165308auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53175309style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    5318 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5310style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53195311style='mso-bidi-font-weight:normal'>Transform atoms</b> – apply a symmetry
    53205312operator and unit cell translation to the set of selected atoms; they will be
     
    53255317auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53265318style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    5327 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5319style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53285320style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms
    53295321currently in the draw atom table, find all atoms that belong in the
     
    53345326auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53355327style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    5336 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5337 style='mso-bidi-font-weight:normal'>Fill unit cell</b> - using the atoms
    5338 currently selected from the draw atom table, find all atoms that fall inside or
    5339 on the edge/surface/corners of the unit cell. This operation is frequently
    5340 performed before Fill CN-sphere.</p>
     5328style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5329</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
     5330cell</b> - using the atoms currently selected from the draw atom table, find
     5331all atoms that fall inside or on the edge/surface/corners of the unit cell.
     5332This operation is frequently performed before Fill CN-sphere.</p>
    53415333
    53425334<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53435335auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53445336style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    5345 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5346 style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw
    5347 atom table; it is then refilled from the Atoms table. You should do this
    5348 operation after any changes in the Atoms table, e.g. by a structure refinement.</p>
     5337style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5338</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
     5339atoms</b> – clear the entire draw atom table; it is then refilled from the
     5340Atoms table. You should do this operation after any changes in the Atoms table,
     5341e.g. by a structure refinement.</p>
    53495342
    53505343<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    53515344style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    5352 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5345style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    53535346‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a
    53545347choice of geometric calculations to be performed with the selected atoms. You
     
    53595352auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    53605353style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5361 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5354style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53625355style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates
    53635356distance from view point to all selected draw atoms; result is given on the
     
    53675360auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    53685361style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5369 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5362style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53705363style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight:
    53715364normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion
     
    53805373text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    53815374style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5382 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5375style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    53835376style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are
    53845377selected, a best plane is determined for them. The result is shown on the
    5385 console window; it may be cut &amp; pasted to another application (e.g.
    5386 Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
    5387 plane coordinates where the largest range is over the X-axis and the smallest
    5388 is over the Z-axis with the origin at the unweighted center of the selection.
    5389 Root mean square displacements along each axis for the best plane are also
    5390 listed. The Z-axis RMS value indicates the flatness of the proposed plane. <b
     5378console window; it may be cut &amp; pasted to another application (e.g. Microsoft
     5379Word). Shown are the atom coordinates transformed to Cartesian best plane
     5380coordinates where the largest range is over the X-axis and the smallest is over
     5381the Z-axis with the origin at the unweighted center of the selection. Root mean
     5382square displacements along each axis for the best plane are also listed. The
     5383Z-axis RMS value indicates the flatness of the proposed plane. <b
    53915384style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then
    53925385Best plane will give Cartesian coordinates for these atoms with respect to a
     
    54075400100.0%'><span style='color:black;mso-style-textfill-fill-color:black;
    54085401mso-style-textfill-fill-alpha:100.0%'><span
    5409 style="mso-spacerun:yes"> </span>REF _Ref35<span style='color:black;mso-style-textfill-fill-color:
    5410 black;mso-style-textfill-fill-alpha:100.0%'>5170529 \h </span></span></span><span
     5402style='mso-spacerun:yes'> </span>REF _Ref355170529 \h </span></span><span
    54115403style='color:black;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:
    54125404100.0%'><span style='mso-element:field-separator'></span></span><![endif]--><span
     
    54305422<h4><span style='mso-bookmark:Pawley'>Map peaks</span></h4>
    54315423
    5432 <p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list
    5433 (magnitude, x y &amp; z) of all peaks found within the unit cell from the last Fourier/charge
    5434 flip map search sorted in order of decreasing peak magnitude. The crystal
    5435 structure plot shows each peak position as a white to dark gray cross; the
    5436 shade is determined from the magnitude for the peak relative to the maximum
    5437 peak magnitude.</span></p>
     5424<p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list (magnitude,
     5425x y &amp; z) of all peaks found within the unit cell from the last
     5426Fourier/charge flip map search sorted in order of decreasing peak magnitude.
     5427The crystal structure plot shows each peak position as a white to dark gray
     5428cross; the shade is determined from the magnitude for the peak relative to the
     5429maximum peak magnitude.</span></p>
    54385430
    54395431<h5><span style='mso-bookmark:Pawley'>What can I do here?</span></h5>
     
    54415433<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54425434style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5443 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5435"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54445436</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Peak
    54455437Selection from table</b>: select individual atoms by a left click of the mouse
     
    54545446<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54555447style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5456 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5448"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54575449</span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
    54585450column – the entries will be sorted with the largest at the top.</span></p>
     
    54605452<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54615453style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5462 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5454"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54635455</span></span></span><![endif]>Select the <span class=SpellE><b
    54645456style='mso-bidi-font-weight:normal'>dzero</b></span> column – the entries will
     
    54675459<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54685460style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5469 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5461"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54705462</span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Map
    5471 peaks’ </b><span style="mso-spacerun:yes"> </span>–</span></p>
     5463peaks’ </b><span style='mso-spacerun:yes'> </span>–</span></p>
    54725464
    54735465<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    54745466auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    54755467style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5476 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5468"Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54775469</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Move
    54785470peaks</b> – this copies selected peaks to the </span><a href="gsasII.html"><span
     
    54925484auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    54935485style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5494 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5486"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54955487</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View
    54965488point </b>– this positions the view point (large 3D RGB cross) at the 1<sup>st</sup>
     
    55005492auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55015493style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5502 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5494"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55035495</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View pt</b>.
    55045496<b style='mso-bidi-font-weight:normal'>dist</b>. – this calculates distance
     
    55085500auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55095501style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5510 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5502"Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55115503</span></span></span><![endif]><span class=SpellE><b style='mso-bidi-font-weight:
    55125504normal'>Calc</b></span><b style='mso-bidi-font-weight:normal'> <span
     
    55195511auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55205512style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5521 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5513"Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55225514</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Equivalent
    55235515peaks </b>– this selects all peaks related to selection by space group
     
    55275519auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55285520style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5529 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5521"Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55305522</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Unique
    55315523peaks </b>– this selects only the unique peak positions amongst those selected.</span></p>
     
    55345526auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55355527style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5536 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5528"Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55375529</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    55385530peaks </b>– this deletes selected peaks. The shading on the remaining peaks is
     
    55425534text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55435535style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5544 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5536"Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55455537</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Clear
    55465538peaks </b>– this deletes all the peaks in the map peak list; they are also
     
    55605552<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span
    55615553style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5562 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5554"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55635555</span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Operations’</b>
    55645556–</span></p>
     
    55675559auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark:
    55685560Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
    5569 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5561style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55705562</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    55715563create</b> – this creates a new set of Pawley reflections, over writing any
     
    55785570auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark:
    55795571Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
    5580 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5572style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55815573</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    55825574estimate</b> – this attempts an estimate of <span class=GramE>Fsq(</span>hkl)
     
    55895581auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark:
    55905582Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
    5591 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5583style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55925584</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    55935585delete </b>– this clears the set of Pawley reflections.</span></p>
     
    55955587<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span
    55965588style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5597 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5589"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    55985590</span></span></span><![endif]>You can change the refine flags either by
    55995591clicking on the box or by selecting one and then selecting the column (a single
     
    56055597<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span
    56065598style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5607 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5599"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    56085600</span></span></span><![endif]>You can change the individual <span class=GramE>Fsq(</span>hkl)
    56095601values by selecting it, typing in the new value and then pressing enter or
     
    56145606Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
    56155607text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Data\0022 "'></span></span><span
    5616 style="mso-spacerun:yes"> </span></span><span style='mso-bookmark:Pawley'></span></a><span
     5608style='mso-spacerun:yes'> </span></span><span style='mso-bookmark:Pawley'></span></a><span
    56175609style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext;
    56185610text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     
    56455637
    56465638<p class=MsoNormal align=center style='text-align:center'><span
     5639style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
     5640
     5641<p class=MsoNormal align=center style='text-align:center'><span
    56475642style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext;
    56485643text-decoration:none;text-underline:none'><o:p>&nbsp;</o:p></span></span></span></p>
     
    56615656
    56625657</span></span></a></div>
     5658
     5659<p class=MsoNormal align=center style='text-align:center'><span
     5660style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
    56635661
    56645662<p class=MsoNormal align=center style='text-align:center'><span
     
    56945692text-underline:none'><o:p></o:p></span></span></span></span></p>
    56955693
    5696 <p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
    5697 "Times New Roman";mso-no-proof:yes'><img border=0 width=227 height=33
    5698 id="_x0000_i1032"
     5694<p class=MsoNormal><span style='mso-bookmark:Pawley'></span><span
     5695style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman";
     5696mso-no-proof:yes'><img border=0 width=227 height=33 id="_x0000_i1032"
    56995697src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:graphbar.jpg"
    57005698alt="escription: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span></span><span
     
    57685766
    57695767<p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
    5770 "Times New Roman"'>Below the toolbar may be a status bar that on the left may
    5771 show either an instruction for a keyed input or a pull down selection of keyed
     5768"Times New Roman"'>Below the toolbar may be a status bar that on the left may show
     5769either an instruction for a keyed input or a pull down selection of keyed
    57725770input; on the right may be displayed position dependent information that is
    57735771updated as the mouse is moved over the plot region.<span class=MsoHyperlink><span
     
    57885786
    57895787<p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
    5790 "Times New Roman"'>The powder patterns that are part of your project are shown on
    5791 this page. They can be displayed as a stack of powder patterns, just a single
    5792 pattern or as a contour image of the peak intensities. What can be done here
    5793 will depend on which is displayed and on which item in the GSAS-II data tree
    5794 you have selected.<span class=MsoHyperlink><span style='color:windowtext;
     5788"Times New Roman"'>The powder patterns that are part of your project are shown
     5789on this page. They can be displayed as a stack of powder patterns, just a
     5790single pattern or as a contour image of the peak intensities. What can be done
     5791here will depend on which is displayed and on which item in the GSAS-II data
     5792tree you have selected.<span class=MsoHyperlink><span style='color:windowtext;
    57955793text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    57965794
     
    58035801style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    58045802none;text-underline:none'><span style='mso-list:Ignore'>1.<span
    5805 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5803style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    58065804style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across
    58075805the plot, the plot status line will show the cursor position in 2</span></span><span
     
    58175815<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo28'><span
    58185816style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5819 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5817"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58205818</span></span></span><![endif]>On the plot status line<b style='mso-bidi-font-weight:
    58215819normal'> ‘key press’ </b>– you can either press the key on the key board or
     
    58255823auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58265824style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5827 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5825"Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58285826</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58295827normal'>l</b></span><b style='mso-bidi-font-weight:normal'>: offset left</b> –
     
    58345832auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58355833style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5836 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5834"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58375835</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58385836normal'>r</b></span><b style='mso-bidi-font-weight:normal'>: offset right</b> -
     
    58435841auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58445842style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5845 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5843"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58465844</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58475845normal'>d</b></span><b style='mso-bidi-font-weight:normal'>: offset down</b> -
     
    58525850auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58535851style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5854 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5852"Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58555853</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58565854normal'>u</b></span><b style='mso-bidi-font-weight:normal'>: offset up</b> -
     
    58615859auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58625860style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5863 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5861"Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58645862</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58655863normal'>o</b></span><b style='mso-bidi-font-weight:normal'>: reset offset</b> -
     
    58705868auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58715869style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5872 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5870"Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58735871</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58745872normal'>n</b></span><b style='mso-bidi-font-weight:normal'>: log(I) on/off</b>
     
    58795877auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58805878style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5881 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5879"Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58825880</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    58835881normal'>c</b></span><b style='mso-bidi-font-weight:normal'>: contour on/off</b>
     
    58895887auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    58905888style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5891 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5889"Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    58925890</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>q: toggle
    58935891q plot</b> – changes the x-axis from 2</span><span style='mso-bookmark:Pawley'><span
     
    58995897auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    59005898style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5901 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5899"Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    59025900</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    59035901normal'>s</b></span><b style='mso-bidi-font-weight:normal'>: toggle single plot</b>
    5904 – for multiple powder profiles, this will show only the one selected from the data
    5905 tree. The offset options are not active.</span></p>
     5902– for multiple powder profiles, this will show only the one selected from the
     5903data tree. The offset options are not active.</span></p>
    59065904
    59075905<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    59085906auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    59095907style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5910 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5908"Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    59115909</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    59125910normal'>w</b></span><b style='mso-bidi-font-weight:normal'>: toggle divide by
     
    59185916auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span
    59195917style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5920 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5918"Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    59215919</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>+: no
    59225920selection</b> - for multiple powder profiles, only the observed curve is shown.</span></p>
     
    59265924style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59275925none;text-underline:none'><span style='mso-list:Ignore'>3.<span
    5928 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5926style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    59295927style='mso-fareast-font-family:"Times New Roman"'>For contour plots the status
    59305928line ‘key press’ options are different:<span class=MsoHyperlink><span
     
    59365934style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59375935none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    5938 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5936style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    59395937class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    59405938"Times New Roman"'>d</span></b></span></span><span style='mso-bookmark:Pawley'><b
     
    59505948style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59515949none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    5952 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     5950style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    59535951style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>u:
    59545952raise contour max</span></b></span><span style='mso-bookmark:Pawley'><span
     
    59625960style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59635961none;text-underline:none'><span style='mso-list:Ignore'>c.<span
    5964 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5962style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    59655963class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    59665964"Times New Roman"'>i</span></b></span></span><span style='mso-bookmark:Pawley'><b
     
    59785976style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59795977none;text-underline:none'><span style='mso-list:Ignore'>d.<span
    5980 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5978style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    59815979class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    59825980"Times New Roman"'>s</span></b></span></span><span style='mso-bookmark:Pawley'><b
     
    59945992style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    59955993none;text-underline:none'><span style='mso-list:Ignore'>e.<span
    5996 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     5994style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    59975995class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    59985996"Times New Roman"'>c</span></b></span></span><span style='mso-bookmark:Pawley'><b
     
    60086006style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    60096007none;text-underline:none'><span style='mso-list:Ignore'>4.<span
    6010 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     6008style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    60116009style='mso-fareast-font-family:"Times New Roman"'>Depending on the item chosen
    60126010for the selected powder pattern in the data tree, the mouse buttons have
     
    60196017style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    60206018none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    6021 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     6019style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    60226020style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></b></span><span
    60236021style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>
     
    60326030style='mso-fareast-font-family:"Times New Roman"'>Covariance</span></a></span><span
    60336031style='mso-bookmark:Covariance'></span><span style='mso-bookmark:Pawley'><span
    6034 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman";
     6032class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman","serif";
    60356033mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:normal;
    60366034font-style:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h4>
     
    60386036<p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
    60396037"Times New Roman"'>The variance-covariance matrix as a color coded array is
    6040 shown on this page. The color bar to the right shows the range of covariances (-1
    6041 to 1) and corresponding colors. The parameter names are to the right and the
    6042 parameter numbers are below the plot.<span class=MsoHyperlink><span
     6038shown on this page. The color bar to the right shows the range of covariances
     6039(-1 to 1) and corresponding colors. The parameter names are to the right and
     6040the parameter numbers are below the plot.<span class=MsoHyperlink><span
    60436041style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    60446042
     
    60496047<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span
    60506048style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    6051 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     6049"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    60526050</span></span></span><![endif]>Move the mouse cursor across the plot. If on a
    60536051diagonal cell, the parameter name, value and esd is shown both as a tool tip
     
    60586056<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span
    60596057style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    6060 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    6061 </span></span></span><![endif]>Use the Zoom and Pan buttons to focus on some section
    6062 of the variance-covariance matrix. </span></p>
     6058"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6059</span></span></span><![endif]>Use the Zoom and Pan buttons to focus on some
     6060section of the variance-covariance matrix. </span></p>
    60636061
    60646062<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span
    60656063style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    6066 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     6064"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    60676065</span></span></span><![endif]>Type ‘s’ – A color scheme selection dialog is
    60686066shown. Select a color scheme and press OK, the new color scheme will be
     
    60916089style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns</span></span><span
    60926090style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='font-size:
    6093 12.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";
     609112.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
    60946092color:windowtext;font-weight:normal;font-style:normal;text-decoration:none;
    60956093text-underline:none'><o:p></o:p></span></span></span></h4>
     
    62646262style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
    62656263
     6264<p class=MsoNormal align=center style='text-align:center'><span
     6265style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
     6266
    62666267<p class=MsoNormal><span style='mso-bookmark:Pawley'><!-- hhmts start --></span><a
    62676268href="gsasII.html"><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
  • trunk/help/gsasII_files/filelist.xml

    r1293 r1314  
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     2 <o:MainFile HRef="../gsasII.html"/>
     3 <o:File HRef="themedata.thmx"/>
     4 <o:File HRef="colorschememapping.xml"/>
    45 <o:File HRef="image001.png"/>
    56 <o:File HRef="image002.png"/>
     7 <o:File HRef="image003.png"/>
     8 <o:File HRef="image004.png"/>
    69 <o:File HRef="filelist.xml"/>
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