Changeset 1293


Ignore:
Timestamp:
Apr 21, 2014 3:15:08 PM (8 years ago)
Author:
toby
Message:

add new tutorial

Location:
trunk/help
Files:
116 added
5 edited

Legend:

Unmodified
Added
Removed
  • trunk/help/Small Angle Size Distribution.htm

    • Property svn:mime-type set to text/html
  • trunk/help/Strain fitting of 2D data in GSAS-II.htm

    • Property svn:mime-type set to text/html
  • trunk/help/gsasII.html

    r1258 r1293  
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     28  <o:LastAuthor>B Toby</o:LastAuthor>
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     2261        font-family:"Times New Roman";}
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    22452263<![endif]-->
    2246 <link href=gsasIIfav.png rel="SHORTCUT ICON">
     2264<link href="file://localhost/Users/toby/software/G2/GSASII/help/gsasIIfav.png"
     2265rel="SHORTCUT ICON">
    22472266<!--[if gte mso 9]><xml>
    2248  <o:shapedefaults v:ext="edit" spidmax="1027"/>
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    2281  style='position:absolute;margin-left:44.8pt;margin-top:0;width:96pt;height:96pt;
     2300 style='position:absolute;margin-left:89.6pt;margin-top:0;width:96pt;height:96pt;
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    2291 </v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
     2308 <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
     2311src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:gsas2logo.png"
    22922312align=right
    22932313alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
     
    23092329<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    23102330routines and classes used within GSAS-II are documented in a set of <a
    2311 href="../sphinxdocs/build/html/index.html">web pages</a> and in a <a
    2312 href="../sphinxdocs/build/latex/GSASIIdoc.pdf">PDF document</a>. This
     2331href="..:sphinxdocs:build:html:index.html">web pages</a> and in a <a
     2332href="..:sphinxdocs:build:latex:GSASIIdoc.pdf">PDF document</a>. This
    23132333documentation is created from the Python source code files using Sphinx. </span></p>
    23142334
     
    23172337<h2><a name=Tutorials><strong>GSAS-II tutorials</strong></a><strong>:<o:p></o:p></strong></h2>
    23182338
    2319 <p class=MsoNormal><strong><a href="Starting%20GSAS.htm"><span
     2339<p class=MsoNormal><strong><a href="Starting%2520GSAS.htm"><span
    23202340style='font-weight:normal'>Starting GSAS-II</span></a><o:p></o:p></strong></p>
    23212341
    2322 <p class=MsoNormal><strong><a href="Fit%20Peaks.htm"><span style='font-weight:
     2342<p class=MsoNormal><strong><a href="Fit%2520Peaks.htm"><span style='font-weight:
    23232343normal'>Powder pattern peak picking, fitting and indexing</span></a><o:p></o:p></strong></p>
    23242344
    2325 <p class=MsoNormal><strong><a href="Laboratory%20X.htm"><span style='font-weight:
    2326 normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p>
    2327 
    2328 <p class=MsoNormal><strong><a href="Neutron%20CW%20Powder%20Data.htm"><span
     2345<p class=MsoNormal><strong><a href="Laboratory%2520X.htm"><span
     2346style='font-weight:normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p>
     2347
     2348<p class=MsoNormal><strong><a href="Neutron%2520CW%2520Powder%2520Data.htm"><span
    23292349style='font-weight:normal'>CW Neutron powder pattern Rietveld refinement with
    23302350constraints</span></a><o:p></o:p></strong></p>
    23312351
    2332 <p class=MsoNormal><strong><a href="Combined%20refinement.htm"><span
     2352<p class=MsoNormal><strong><a href="Combined%2520refinement.htm"><span
    23332353style='font-weight:normal'>Combined neutron x-ray Rietveld refinement and
    23342354Fourier maps</span></a><o:p></o:p></strong></p>
    23352355
    23362356<p class=MsoNormal><strong><a
    2337 href="Calibration%20of%20an%20area%20detector%20in%20GSAS.htm"><span
     2357href="Calibration%2520of%2520an%2520area%2520detector%2520in%2520GSAS.htm"><span
    23382358style='font-weight:normal'>2-D Image calibration</span></a><o:p></o:p></strong></p>
    23392359
    23402360<p class=MsoNormal><strong><a
    2341 href="Integration%20of%20area%20detector%20data%20in%20GSAS.htm"><span
     2361href="Integration%2520of%2520area%2520detector%2520data%2520in%2520GSAS.htm"><span
    23422362style='font-weight:normal'>2-D Image integration</span></a><o:p></o:p></strong></p>
    23432363
    23442364<p class=MsoNormal><strong><a
    2345 href="Strain%20fitting%20of%202D%20data%20in%20GSAS-II.htm"><span
     2365href="Strain%2520fitting%2520of%25202D%2520data%2520in%2520GSAS-II.htm"><span
    23462366style='font-weight:normal'>2-D Strain data fitting</span></a><o:p></o:p></strong></p>
    23472367
     2368<p class=MsoNormal><strong><a href="SequentialTutorial.htm"><span
     2369style='font-weight:normal'>Sequential refinement</span></a><o:p></o:p></strong></p>
     2370
     2371<p class=MsoNormal><strong><o:p>&nbsp;</o:p></strong></p>
     2372
    23482373<p class=MsoNormal><strong>Synchrotron X-ray powder pattern Rietveld refinement<o:p></o:p></strong></p>
    23492374
    23502375<p class=MsoNormal><strong><span style='font-weight:normal'>Charge flipping
    2351 structure solution</span> &#8211; <a href="Charge%20Flipping%20in%20GSAS.htm"><span
     2376structure solution</span> – <a href="Charge%2520Flipping%2520in%2520GSAS.htm"><span
    23522377class=SpellE><span style='font-weight:normal'>jadarite</span></span></a> &amp; <a
    2353 href="Charge%20Flipping%20-%20sucrose.htm"><span style='font-weight:normal'>sucrose</span></a><o:p></o:p></strong></p>
     2378href="Charge%2520Flipping%2520-%2520sucrose.htm"><span style='font-weight:normal'>sucrose</span></a><o:p></o:p></strong></p>
    23542379
    23552380<p class=MsoNormal><strong><span style='font-weight:normal;mso-bidi-font-weight:
    2356 bold'><a href="Small%20Angle%20Size%20Distribution.htm"><span style='mso-bidi-font-weight:
    2357 normal'>Small angle X-ray data size distribution</span></a><o:p></o:p></span></strong></p>
     2381bold'><a href="Small%2520Angle%2520Size%2520Distribution.htm"><span
     2382style='mso-bidi-font-weight:normal'>Small angle X-ray data size distribution</span></a><o:p></o:p></span></strong></p>
    23582383
    23592384<p class=MsoNormal><strong><o:p>&nbsp;</o:p></strong></p>
     
    23822407Clicking on any item in the tree opens a window where information in that item
    23832408can be viewed or edited. For example, the <a href="#Sample_Parameters">&quot;Sample
    2384 Parameters&quot;</a> item under a &#8216;PWDR&#8217; entry contains information
    2385 about how data were collected, such as the sample temperature <a
    2386 href="#Sample_Parameters">(see below)</a>. The arrow keys (up &amp; down) move
    2387 the selection to successive entries in the data tree; both the data window and
    2388 the associated plot (if any) will change.<o:p></o:p></span></p>
     2409Parameters&quot;</a> item under a ‘PWDR’ entry contains information about how
     2410data were collected, such as the sample temperature <a href="#Sample_Parameters">(see
     2411below)</a>. The arrow keys (up &amp; down) move the selection to successive
     2412entries in the data tree; both the data window and the associated plot (if any)
     2413will change.<o:p></o:p></span></p>
    23892414
    23902415<h4><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h4>
     
    23962421<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    23972422style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2398 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2399 &#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; </p>
     2423style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2424‘<b style='mso-bidi-font-weight:normal'>File</b>’ – </p>
    24002425
    24012426<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24022427auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24032428style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2404 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2405 style='mso-bidi-font-weight:normal'>Open project&#8230;</b> - Open a previously
    2406 saved GSAS-II project file (name.gpx). If you currently have a project file
    2407 open, you are asked if it is OK to over write it; Cancel will cancel the
    2408 process. <b style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span
     2429style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2430style='mso-bidi-font-weight:normal'>Open project…</b> - Open a previously saved
     2431GSAS-II project file (name.gpx). If you currently have a project file open, you
     2432are asked if it is OK to over write it; Cancel will cancel the process. <b
     2433style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span
    24092434class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
    2410 of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>&#8230;
     2435of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>
    24112436to e.g. name.gpx to overwrite the current version. Otherwise you will get
    24122437backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
     
    24152440auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24162441style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2417 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2418 style='mso-bidi-font-weight:normal'>Save project</b> &#8211; Save the current
    2419 project. If a file name is shown after &#8216;Loaded Data:&#8217; in the data
    2420 tree<span style='mso-fareast-font-family:"Times New Roman"'>, it will be saved
    2421 there. Otherwise, you will be prompted for a new name in a file dialog (you may
    2422 change directory as well). If the file exists, you will be asked if it OK to
     2442style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2443style='mso-bidi-font-weight:normal'>Save project</b> Save the current
     2444project. If a file name is shown after ‘Loaded Data:’ in the data tree<span
     2445style='mso-fareast-font-family:"Times New Roman"'>, it will be saved there.
     2446Otherwise, you will be prompted for a new name in a file dialog (you may change
     2447directory as well). If the file exists, you will be asked if it OK to
    24232448overwrite.</span></p>
    24242449
     
    24262451auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24272452style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2428 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2453style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24292454style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save
    2430 As&#8230;</span></b><span style='mso-fareast-font-family:"Times New Roman"'> -
    2431 Save the current project to a new file. A file dialog will be shown to enter
    2432 the name (and change directory if desired). If the file exists, you will be
    2433 asked if it OK to overwrite.</span></p>
     2455As…</span></b><span style='mso-fareast-font-family:"Times New Roman"'> - Save
     2456the current project to a new file. A file dialog will be shown to enter the
     2457name (and change directory if desired). If the file exists, you will be asked
     2458if it OK to overwrite.</span></p>
    24342459
    24352460<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24362461auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24372462style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2438 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2463style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24392464style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close
    2440 project</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2441 &#8211; Close the current project; you will be asked if you want to save it
    2442 first.</span></p>
     2465project</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     2466Close the current project; you will be asked if you want to save it first.</span></p>
    24432467
    24442468<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24452469auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24462470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2447 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24482472style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span
    2449 style='mso-fareast-font-family:"Times New Roman"'> &#8211; Exit the GSAS-II
    2450 program; if there is a current project you will be asked if you want to save it
    2451 first. Pressing the red X in the upper right (Windows) also exits (no save
    2452 option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
     2473style='mso-fareast-font-family:"Times New Roman"'> – Exit the GSAS-II program;
     2474if there is a current project you will be asked if you want to save it first.
     2475Pressing the red X in the upper right (Windows) also exits (no save option)
     2476GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
    24532477
    24542478<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><b
    24552479style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2456 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2480style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    24572481</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu
    2458 &#8216;Data&#8217; &#8211; <o:p></o:p></b></p>
     2482‘Data’ – <o:p></o:p></b></p>
    24592483
    24602484<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24612485auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24622486style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2463 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2464 style='mso-bidi-font-weight:normal'>Read image data&#8230; - </b>Read in 2-D
    2465 powder diffraction images (multiple patterns can be selected). GSAS-II can read
    2466 many different image file formats including MAR345 files, Quantum ADSC files,
    2467 and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these
    2468 formats have data fields that should contain relevant information for the
    2469 exposure (e.g. wavelength), these are rarely filled in correctly by the data
    2470 acquisition software. Thus, you should have separately noted this information
    2471 as it will be needed</p>
     2487style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2488style='mso-bidi-font-weight:normal'>Read image data… - </b>Read in 2-D powder
     2489diffraction images (multiple patterns can be selected). GSAS-II can read many
     2490different image file formats including MAR345 files, Quantum ADSC files, and
     2491tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these formats
     2492have data fields that should contain relevant information for the exposure
     2493(e.g. wavelength), these are rarely filled in correctly by the data acquisition
     2494software. Thus, you should have separately noted this information as it will be
     2495needed</p>
    24722496
    24732497<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24742498auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24752499style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2476 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2477 style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks&#8230;</b> - Read
    2478 in a list of powder pattern peak positions as either a d-spacing table or a set
    2479 of 2<span style='font-family:Symbol'>Q</span> positions; these can be used in
    2480 GSAS-II powder pattern indexing. </p>
     2500style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2501style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks…</b> - Read in a
     2502list of powder pattern peak positions as either a d-spacing table or a set of 2<span
     2503style='font-family:Symbol'>Q</span> positions; these can be used in GSAS-II
     2504powder pattern indexing. </p>
    24812505
    24822506<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    24832507auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24842508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2485 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2486 style='mso-bidi-font-weight:normal'>Sum powder data</b> &#8211; Form the sum of
     2509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2510style='mso-bidi-font-weight:normal'>Sum powder data</b> Form the sum of
    24872511previously read powder patterns; each with a multiplier. Can be used to
    24882512accumulate data, subtract background or empty container patterns, etc. Patterns
     
    24932517auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    24942518style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2495 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2496 style='mso-bidi-font-weight:normal'>Sum image data</b> &#8211; Form the sum of
     2519style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2520style='mso-bidi-font-weight:normal'>Sum image data</b> Form the sum of
    24972521previously read 2-D images; each with a multiplier. Can be used to accumulate
    24982522data, subtract background or empty container patterns, etc. Images used to form
     
    25032527auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25042528style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2505 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2506 style='mso-bidi-font-weight:normal'>Add phase</b> &#8211; This begins the
    2507 creation of a new phase in the data tree (under Phases). You are first prompted
    2508 in a dialog box for a name to be assigned to the new phase. Then the <b
    2509 style='mso-bidi-font-weight:normal'><a href="#General">General</a></b> tab is
    2510 opened for this phase; you should first select the phase type, enter the space
    2511 group symbol and then lattice parameters. Note that nonstandard space group
    2512 symbols are permitted; there must be spaces between the axial fields (e.g. use
    2513 &#8216;P n a 21&#8217; not &#8216;Pna21&#8217;).</p>
     2529style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2530style='mso-bidi-font-weight:normal'>Add phase</b> – This begins the creation of
     2531a new phase in the data tree (under Phases). You are first prompted in a dialog
     2532box for a name to be assigned to the new phase. Then the <b style='mso-bidi-font-weight:
     2533normal'><a href="#General">General</a></b> tab is opened for this phase; you
     2534should first select the phase type, enter the space group symbol and then
     2535lattice parameters. Note that nonstandard space group symbols are permitted;
     2536there must be spaces between the axial fields (e.g. use ‘P n a 21’ not
     2537‘Pna21’).</p>
    25142538
    25152539<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25162540auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25172541style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    2518 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2519 style='mso-bidi-font-weight:normal'>Delete phase</b> &#8211; This will remove a
    2520 phase from the data tree. A dialog box will present the list of phases; pick
    2521 one (or more) to delete.</p>
     2542style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2543style='mso-bidi-font-weight:normal'>Delete phase</b> – This will remove a phase
     2544from the data tree. A dialog box will present the list of phases; pick one (or
     2545more) to delete.</p>
    25222546
    25232547<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25242548auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25252549style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    2526 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2527 style='mso-bidi-font-weight:normal'>Rename data</b> &#8211; This might be a bad
    2528 idea!! Don&#8217;t use this unless the data to be renamed has not been used
    2529 anywhere in GSAS-II, e.g. only rename freshly read data.</p>
     2550style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2551style='mso-bidi-font-weight:normal'>Rename data</b> This might be a bad
     2552idea!! Don’t use this unless the data to be renamed has not been used anywhere
     2553in GSAS-II, e.g. only rename freshly read data.</p>
    25302554
    25312555<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25322556auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25332557style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    2534 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2535 style='mso-bidi-font-weight:normal'>Delete data</b> &#8211; This will remove an
    2536 item from the data tree. A dialog box with a list of choices is presented.</p>
     2558style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2559style='mso-bidi-font-weight:normal'>Delete data</b> – This will remove an item
     2560from the data tree. A dialog box with a list of choices is presented.</p>
    25372561
    25382562<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    25392563style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2540 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2541 &#8216;<b style='mso-bidi-font-weight:normal'>Calculate</b>&#8217; &#8211; </p>
     2564style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2565‘<b style='mso-bidi-font-weight:normal'>Calculate</b>’ – </p>
    25422566
    25432567<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25442568auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25452569style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2546 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2547 style='mso-bidi-font-weight:normal'>Make new PDFs</b> &#8211; This creates the
    2548 pair distribution function (PDF) controls for each powder pattern selected in
    2549 the dialog box. See <b style='mso-bidi-font-weight:normal'><span
    2550 style='color:#4F81BD;mso-themecolor:accent1'><a href="#PDF_Controls">PDF
    2551 Controls</a></span></b> for further directions.</p>
     2570style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2571style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair distribution
     2572function (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:
     2574accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for further
     2575directions.</p>
    25522576
    25532577<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25542578auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25552579style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2556 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2580style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25572581style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b>
    2558 &#8211; This shows a dialog box with all the parameters for your project; those
    2559 to be refined are flagged &#8216;True&#8217;, otherwise &#8216;False&#8217;.
    2560 Blanks indicate parameters that are not <span class=SpellE>refinable</span>.
    2561 The total number of refined parameters is also shown at the top of the list.
    2562 The value of each parameter is also given. The parameter names are of the form
    2563 &#8216;p<span class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the
    2564 phase index, &#8216;h&#8217; is the histogram index and &#8216;id&#8217; is the
    2565 item index (if needed). Indexes all begin with &#8216;0&#8217; (zero). Note
    2566 that for atom positions the value is not a <span class=SpellE>refinable</span>
    2567 parameter, but the shift in the value is. Position names are, e.g. &#8216;0:<span
    2568 class=GramE>:Ax:0&#8217;</span> for the x-position of the <span class=SpellE>zeroth</span>
    2569 atom in the <span class=SpellE>zeroth</span> phase while shift names have a
    2570 &#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. Press the window exit
     2582– This shows a dialog box with all the parameters for your project; those to be
     2583refined are flagged ‘True’, otherwise ‘False’. Blanks indicate parameters that
     2584are not refinable. The total number of refined parameters is also shown at the
     2585top of the list. The value of each parameter is also given. The parameter names
     2586are of the form ‘p<span class=GramE>:h:name:id’</span> where ‘p’ is the phase
     2587index, ‘h’ is the histogram index and ‘id’ is the item index (if needed).
     2588Indexes all begin with ‘0’ (zero). Note that for atom positions the value is
     2589not a refinable parameter, but the shift in the value is. Position names are,
     2590e.g. ‘0<span class=GramE>::</span>Ax:0’ for the x-position of the <span
     2591class=SpellE>zeroth</span> atom in the <span class=SpellE>zeroth</span> phase
     2592while shift names have a ‘d’ in then, e.g. ‘0::dAx:0’. Press the window exit
    25712593button to exit this dialog box.</p>
    25722594
     
    25742596auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25752597style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2576 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2577 style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the
    2578 refinement (Pawley/Rietveld or single crystal) according to the controls set in
    2579 the <b style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b>
    2580 data tree item.</p>
     2598style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2599style='mso-bidi-font-weight:normal'>Refine</b> – This performs the refinement
     2600(Pawley/Rietveld or single crystal) according to the controls set in the <b
     2601style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b> data
     2602tree item.</p>
    25812603
    25822604<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25832605auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    25842606style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2585 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2586 style='mso-bidi-font-weight:normal'>Sequential refine</b> &#8211; This starts a
     2607style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2608style='mso-bidi-font-weight:normal'>Sequential refine</b> This starts a
    25872609sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight:
    25882610normal'><a href="#Controls">Controls</a></b> data tree item.</p>
     
    25902612<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    25912613style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2592 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2593 &#8216;<b style='mso-bidi-font-weight:normal'>Import</b>&#8217; &#8211; A sub
    2594 menu appears with choices for import of data. Each entry when selected with the
    2595 mouse shows further submenus with specific imports that are available. Any of these
    2596 files can be accessed from a zip file.</p>
     2614style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2615‘<b style='mso-bidi-font-weight:normal'>Import</b>’ – A sub menu appears with
     2616choices for import of data. Each entry when selected with the mouse shows
     2617further submenus with specific imports that are available. Any of these files
     2618can be accessed from a zip file.</p>
    25972619
    25982620<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    25992621auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    26002622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2601 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    26022624style='mso-bidi-font-weight:normal'>Phase - </b></p>
    26032625
     
    26052627auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26062628style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2607 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2629style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26082630class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26092631style='mso-bidi-font-weight:normal'> GSAS .EXP file - </b>This reads one phase
     
    26192641auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26202642style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2621 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2643style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26222644class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    2623 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the
    2624 macromolecular phase information from a Protein Data Base file (name.PDB or
    2625 name.ENT). The file name is found in a directory dialog; you can change
    2626 directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT
    2627 (or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
    2628 space group symbol on the &#8216;CRYST1&#8217; record in the PDB file follows
    2629 the GSAS-II conventions (e.g. with spaces between axial fields). A dialog box
    2630 is shown with the proposed phase name. You can change it if desired.</p>
     2645style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the macromolecular
     2646phase information from a Protein Data Base file (name.PDB or name.ENT). The
     2647file name is found in a directory dialog; you can change directories as needed.
     2648Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT (or .<span class=SpellE>ent</span>)
     2649file names are shown. Be careful that the space group symbol on the ‘CRYST1’
     2650record in the PDB file follows the GSAS-II conventions (e.g. with spaces
     2651between axial fields). A dialog box is shown with the proposed phase name. You
     2652can change it if desired.</p>
    26312653
    26322654<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    26332655auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26342656style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2635 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26362658class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26372659style='mso-bidi-font-weight:normal'> CIF file</b> This reads one phase from a
     
    26482670auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26492671style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2650 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2672style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26512673class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
    26522674style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b>
     
    26632685auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    26642686style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2665 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2687style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    26662688class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
    26672689style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     
    26712693auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
    26722694style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2673 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2695style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    26742696</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder
    2675 Data </b>&#8211; results are<b style='mso-bidi-font-weight:normal'> </b>placed
    2676 in the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as
    2677 &#8216;PWDR file name&#8217;.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2697Data </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in the
     2698GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as ‘PWDR file
     2699name’.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    26782700
    26792701<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    26802702auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26812703style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2682 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2704style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    26832705</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    26842706normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file </b>This
     
    26862708class=SpellE>name.CIF</span>). The file name is found in a directory dialog;
    26872709you can change directories as needed. Only .CIF (or .<span class=SpellE>cif</span>)
    2688 file names are <span class=GramE>shown.;</span> only one can be chosen. If you
     2710file names are shown<span class=GramE>.;</span> only one can be chosen. If you
    26892711want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Powder
    26902712Data/from CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. <b
     
    26942716auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    26952717style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2696 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2718style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    26972719</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    26982720normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS-II <span
     
    27072729auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27082730style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2709 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2731style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27102732</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27112733normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS file </b>This
    27122734reads powder patterns (histograms) from the defined GSAS format powder data
    27132735files. GSAS file types STD, ESD, FXY and FXYE are recognized. Neutron TOF data
    2714 with a &#8216;TIME-MAP&#8217; are also recognized. The file names are found in
    2715 a directory dialog; you can change directories as needed. If the selected files
    2716 have more than one powder pattern, a dialog is shown with the choices. <b
     2736with a ‘TIME-MAP’ are also recognized. The file names are found in a directory
     2737dialog; you can change directories as needed. If the selected files have more
     2738than one powder pattern, a dialog is shown with the choices. <b
    27172739style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    27182740
     
    27202742auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27212743style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2722 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2744style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27232745</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27242746normal'>from</b></span><b style='mso-bidi-font-weight:normal'> <span
     
    27332755auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    27342756style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2735 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2757style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    27362758class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
    27372759style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     
    27422764auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b
    27432765style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2744 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2766style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27452767</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure
    2746 Factor &#8211; </b>&#8211; results are<b style='mso-bidi-font-weight:normal'> </b>placed
    2747 in the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as
    2748 &#8216;HKLF file name&#8217;.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
     2768Factor – </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in
     2769the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as ‘HKLF file
     2770name’.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p>
    27492771
    27502772<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    27512773auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27522774style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2753 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2775style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27542776</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27552777normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F**2 HKL file </b>This
     
    27632785auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27642786style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2765 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2787style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27662788</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27672789normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b>
     
    27752797auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27762798style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2777 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2799style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27782800</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27792801normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file</b>
     
    27872809auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
    27882810style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    2789 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2811style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    27902812</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    27912813normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from
     
    27972819<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span
    27982820style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2799 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2800 &#8216;<b style='mso-bidi-font-weight:normal'>Export</b>&#8217; &#8211;</p>
     2821style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     2822‘<b style='mso-bidi-font-weight:normal'>Export</b>’ –</p>
    28012823
    28022824<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    28032825auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28042826style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2805 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2806 style='mso-bidi-font-weight:normal'>Export Powder Patterns&#8230;</b> - not yet
     2827style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2828style='mso-bidi-font-weight:normal'>Export Powder Patterns</b> - not yet
    28072829implemented</p>
    28082830
     
    28102832auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28112833style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2812 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2813 style='mso-bidi-font-weight:normal'>Export All Peak <span class=GramE>Lists</span>&#8230;</b>
    2814 - This writes the contents of the Peak List for all PWDR data onto a simple
    2815 text file. There will be a heading for each PWDR GSAS-II tree item and columns
    2816 of values for position, intensity, sigma and gamma follow.</p>
     2834style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2835style='mso-bidi-font-weight:normal'>Export All Peak Lists…</b> - This writes
     2836the contents of the Peak List for all PWDR data onto a simple text file. There
     2837will be a heading for each PWDR GSAS-II tree item and columns of values for
     2838position, intensity, sigma and gamma follow.</p>
    28172839
    28182840<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    28192841auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28202842style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2821 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2822 style='mso-bidi-font-weight:normal'>Export HKLs&#8230;</b> - not yet
    2823 implemented</p>
     2843style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2844style='mso-bidi-font-weight:normal'>Export HKLs…</b> - not yet implemented</p>
    28242845
    28252846<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    28262847auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28272848style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2828 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2829 style='mso-bidi-font-weight:normal'>Export PDF&#8230;</b> - This writes two
    2830 simple text files name.gr and <span class=SpellE>name.sq</span> containing g(r)
    2831 and s(q), respectively as 2 columns of data; a header on each indicated the
    2832 source file name and the column headings. The name comes from the PDF entry in
    2833 the GSAS-II data tree.</p>
     2849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2850style='mso-bidi-font-weight:normal'>Export PDF…</b> - This writes two simple
     2851text files name.gr and <span class=SpellE>name.sq</span> containing g(r) and
     2852s(q), respectively as 2 columns of data; a header on each indicated the source
     2853file name and the column headings. The name comes from the PDF entry in the
     2854GSAS-II data tree.</p>
    28342855
    28352856<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    28362857auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28372858style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2838 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2839 style='mso-bidi-font-weight:normal'>Export Phase&#8230;</b> - not yet
    2840 implemented</p>
     2859style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2860style='mso-bidi-font-weight:normal'>Export Phase…</b> - not yet implemented</p>
    28412861
    28422862<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    28432863text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span
    28442864style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    2845 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2846 style='mso-bidi-font-weight:normal'>Export CIF&#8230;</b> - not yet implemented</p>
     2865style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2866style='mso-bidi-font-weight:normal'>Export CIF</b> - not yet implemented</p>
    28472867
    28482868<div class=MsoNormal align=center style='text-align:center'><span
     
    28982918J. <span class=GramE>More (Argonne National Laboratory, 1980).</span> The
    28992919python/numpy version was developed by us based on the material in Numerical
    2900 Recipes (Press, Flannery, <span class=SpellE><span class=GramE>Teulosky</span></span>
    2901 &amp; <span class=SpellE>Vetterling</span>) for the <span class=SpellE>Levenberg</span>-Marquardt
     2920Recipes (Press, Flannery, <span class=SpellE>Teulosky</span> &amp; <span
     2921class=SpellE>Vetterling</span>) for the <span class=SpellE>Levenberg</span>-Marquardt
    29022922algorithm and is the default.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    29032923
     
    29062926<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29072927style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2908 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2928style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29092929style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement
    2910 uses &#8216;analytic <span class=SpellE>Jacobian</span>&#8217;, &#8216;analytic
    2911 Hessian&#8217; or &#8216;numeric&#8217; derivatives. The last is slower and
    2912 perhaps a bit less accurate, but may be needed if the analytic functions are
    2913 not fully developed. The <span class=SpellE>Jacobian</span> matrix is shaped N
    2914 x M (parameters x observations) and is much larger than the Hessian matrix
    2915 which is shaped M x M (parameters x parameters). Generally use &#8216;analytic
    2916 Hessian&#8217; for routine work.<o:p></o:p></span></p>
     2930uses ‘analytic <span class=SpellE>Jacobian</span>’, ‘analytic Hessian’ or
     2931‘numeric’ derivatives. The last is slower and perhaps a bit less accurate, but
     2932may be needed if the analytic functions are not fully developed. The <span
     2933class=SpellE>Jacobian</span> matrix is shaped N x M (parameters x observations)
     2934and is much larger than the Hessian matrix which is shaped M x M (parameters x
     2935parameters). Generally use ‘analytic Hessian’ for routine work.<o:p></o:p></span></p>
    29172936
    29182937<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29192938style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2920 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2921 style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;Min delta-M/M&#8217;
    2922 for convergence; the refinement will stop when the change in the minimization
     2939style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2940style='mso-fareast-font-family:"Times New Roman"'>Select ‘Min delta-M/M’ for
     2941convergence; the refinement will stop when the change in the minimization
    29232942function is less than this value. Set Min delta-M/M = 1.0 to force just a
    29242943single cycle to be performed. A value less than 10<sup>-4</sup> (the default)
     
    29272946<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29282947style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2929 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2930 style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
    2931 Jacobean&#8217; is chosen then select &#8216;Initial shift factor&#8217; for
    2932 the first cycle of refinement. This value is modified by the least squares
    2933 routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be
    2934 needed if your initial <span class=GramE>refinement</span> trials immediately
    2935 diverge, however make sure your starting parameter values are
    2936 &#8216;reasonable&#8217;. The selected default (=1.0) normally gives good
    2937 performance.<o:p></o:p></span></p>
     2948style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2949style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Jacobean’ is
     2950chosen then select ‘Initial shift factor’ for the first cycle of refinement.
     2951This value is modified by the least squares routine. The allowed range is 10<sup>-5</sup>
     2952to 100. Smaller values may be needed if your initial refinement trials
     2953immediately diverge, however make sure your starting parameter values are
     2954‘reasonable’. The selected default (=1.0) normally gives good performance.<o:p></o:p></span></p>
    29382955
    29392956<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29402957style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2941 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2942 style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
    2943 Hessian&#8217; is chosen then select &#8216;Max cycles&#8217;, the maximum number
    2944 of least squares cycles to be performed. Least squares cycles are determined by
    2945 the number of times a new Hessian matrix is computes; the <span class=SpellE>Levenberg</span>-Marquardt
     2958style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2959style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Hessian’ is
     2960chosen then select ‘Max cycles’, the maximum number of least squares cycles to
     2961be performed. Least squares cycles are determined by the number of times a new
     2962Hessian matrix is computes; the <span class=SpellE>Levenberg</span>-Marquardt
    29462963algorithm may compute the function several times between cycles as it finds the
    29472964optimal value of the Marquardt coefficient. Choices are given in the pull down
     
    29502967<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
    29512968style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    2952 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2969style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29532970style='mso-fareast-font-family:"Times New Roman"'>Select data for sequential
    2954 refinement; the data sets may be done in &#8216;reverse order&#8217;. <o:p></o:p></span></p>
     2971refinement; the data sets may be done in ‘reverse order’. <o:p></o:p></span></p>
    29552972
    29562973<h4>Covariance<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
    29572974
    29582975<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2959 window contains final residual information; the GSASII Plots window &#8216;<a
    2960 href="#Covariance">Covariance&#8217;</a> shows a graphical representation of
    2961 the variance-covariance matrix <o:p></o:p></span></p>
     2976window contains final residual information; the GSASII Plots window <a
     2977href="#Covariance">Covariance’</a> shows a graphical representation of the
     2978variance-covariance matrix <o:p></o:p></span></p>
    29622979
    29632980<h4><a name=Constraints><span style='mso-fareast-font-family:"Times New Roman"'>Constraints<o:p></o:p></span></a></h4>
     
    29672984<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    29682985window shows the constraints to be used in a refinement. It is organized into
    2969 three tabbed pages. &#8216;Phase constraints&#8217; contain those involving
    2970 parameters that describe aspects of the crystalline phases to be used in the
    2971 refinement (e.g. atom coordinates, thermal motion and site fraction
    2972 parameters). &#8216;Histogram/Phase constraints&#8217; are those which describe
    2973 aspects of the pattern that depend on both the phase and the data set used in
    2974 the refinement (e.g. </span><span style='font-family:Symbol;mso-fareast-font-family:
    2975 "Times New Roman"'>m</span><span style='mso-fareast-font-family:"Times New Roman"'>strain
    2976 and crystallite size parameters). &#8216;Histogram constraints&#8217; are those
    2977 that depend only on the data set (e.g. profile coefficients U<span class=GramE>,V,W,X</span>
    2978 and Y).<o:p></o:p></span></p>
     2986three tabbed pages. ‘Phase constraints’ contain those involving parameters that
     2987describe aspects of the crystalline phases to be used in the refinement (e.g.
     2988atom coordinates, thermal motion and site fraction parameters).
     2989‘Histogram/Phase constraints’ are those which describe aspects of the pattern
     2990that depend on both the phase and the data set used in the refinement (e.g. </span><span
     2991style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>m</span><span
     2992style='mso-fareast-font-family:"Times New Roman"'>strain and crystallite size
     2993parameters). ‘Histogram constraints’ are those that depend only on the data set
     2994(e.g. profile coefficients U<span class=GramE>,V,W,X</span> and Y).<o:p></o:p></span></p>
    29792995
    29802996<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    29822998<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
    29832999style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2984 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3000style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    29853001style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    29863002parameter types you wish to constrain. Each will have the same possibilities in
    2987 the &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
     3003the ‘<b style='mso-bidi-font-weight:normal'>Edit’</b> menu.<o:p></o:p></span></p>
    29883004
    29893005<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span
    29903006style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2991 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2992 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    2993 style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; <o:p></o:p></span></p>
     3007style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3008style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     3009normal'>Edit</b>’ – <o:p></o:p></span></p>
    29943010
    29953011<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    29963012auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    29973013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2998 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2999 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3000 "Times New Roman"'>Add</span></b></span><b style='mso-bidi-font-weight:normal'><span
    3001 style='mso-fareast-font-family:"Times New Roman"'> Hold</span></b><span
    3002 style='mso-fareast-font-family:"Times New Roman"'> &#8211; select a parameter
    3003 that you wish to remain fixed although other parameters of the same type may be
    3004 selected as a group for refinement. For example, if the space group for a phase
    3005 has a polar axis (e.g. the b-axis in P2<sub>1</sub>), then one atom y-parameter
    3006 is arbitrary and should be selected for a Hold to keep the structure from
    3007 drifting up or down the y-axis during refinement. If selected, a dialog box
    3008 will appear showing the list of available parameters; select one and then OK to
    3009 implement it, Cancel will cancel the operation. The held parameter will be
    3010 shown in the constraint window with the keyword &#8216;FIXED&#8217;. A Delete
    3011 button can be used to remove it.<o:p></o:p></span></p>
     3014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3015style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
     3016Hold</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3017select a parameter that you wish to remain fixed although other parameters of
     3018the same type may be selected as a group for refinement. For example, if the
     3019space group for a phase has a polar axis (e.g. the b-axis in P2<sub>1</sub>),
     3020then one atom y-parameter is arbitrary and should be selected for a Hold to
     3021keep the structure from drifting up or down the y-axis during refinement. If
     3022selected, a dialog box will appear showing the list of available parameters;
     3023select one and then OK to implement it, Cancel will cancel the operation. The
     3024held parameter will be shown in the constraint window with the keyword ‘FIXED’.
     3025A Delete button can be used to remove it.<o:p></o:p></span></p>
    30123026
    30133027<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    30143028auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30153029style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3016 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3030style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30173031style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    30183032equivalence</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3019 &#8211; select a list of parameters that should have the same value (possibly
    3020 with a non-unitary multiplier for some). Examples are a list of atoms with the
    3021 same thermal motion <span class=SpellE>Uiso</span>, sets of profile coefficients
    3022 U<span class=GramE>,V,W</span> across multiple data sets. If selected, a dialog
    3023 box will appear with a list of the available parameters. Select one and press
    3024 OK; a second dialog box will appear with only those parameters that can be made
     3033– select a list of parameters that should have the same value (possibly with a
     3034non-unitary multiplier for some). Examples are a list of atoms with the same
     3035thermal motion <span class=SpellE>Uiso</span>, sets of profile coefficients U<span
     3036class=GramE>,V,W</span> across multiple data sets. If selected, a dialog box will
     3037appear with a list of the available parameters. Select one and press OK; a
     3038second dialog box will appear with only those parameters that can be made
    30253039equivalent to the first one. Choose those and press OK. Cancel in either dialog
    30263040will cancel the operation. The equivalenced parameters will show as an equation
    30273041of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0; usually
    3028 M1=1.0 and M2=-1.0, but can be changed via the &#8216;Edit&#8217; button. The
    3029 keyword &#8216;EQUIV&#8217; marks it as <span class=GramE>an equivalence</span>.
    3030 A Delete button can be used to remove it.<o:p></o:p></span></p>
     3042M1=1.0 and M2=-1.0, but can be changed via the ‘Edit’ button. The keyword
     3043‘EQUIV’ marks it as <span class=GramE>an equivalence</span>. A Delete button
     3044can be used to remove it.<o:p></o:p></span></p>
    30313045
    30323046<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    30333047auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30343048style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3035 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3049style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30363050style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    3037 constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3038 &#8211; select a list of parameters whose sum (with possible non-unitary
    3039 multipliers) is fixed. For example, the sum of site fractions for atoms on the
    3040 same site could be fixed to unity. If selected, a dialog box will appear with a
    3041 list of the available parameters. Select one and press OK; a second dialog box
    3042 will appear with only those parameters that can be used in a constraint with
    3043 the first one. Choose those and press OK. Cancel in either dialog will cancel
    3044 the operation. The equivalenced parameters will show as an equation of the form
    3045 M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
    3046 multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
    3047 the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
    3048 constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
     3051constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3052select a list of parameters whose sum (with possible non-unitary multipliers)
     3053is fixed. For example, the sum of site fractions for atoms on the same site
     3054could be fixed to unity. If selected, a dialog box will appear with a list of
     3055the available parameters. Select one and press OK; a second dialog box will
     3056appear with only those parameters that can be used in a constraint with the
     3057first one. Choose those and press OK. Cancel in either dialog will cancel the
     3058operation. The equivalenced parameters will show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+…=C;
     3059the multipliers M1, M2, … and C can be changed via the ‘Edit’ button. The
     3060keyword ‘CONSTR’ marks it as a constraint. A Delete button can be used to
     3061remove it.<o:p></o:p></span></p>
    30493062
    30503063<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    30513064text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span
    30523065style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3053 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3066style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30543067style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    3055 function</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3056 &#8211; this is very similar the &#8220;Add constraint&#8221; type except that
    3057 the result of the sum can be varied in the refinement. The keyword
    3058 &#8216;FUNCT&#8217; marks it as a function; the &#8216;Refine?&#8217; box
    3059 indicates your choice to refine the result of the sum. A Delete button can be
    3060 used to remove it.<o:p></o:p></span></p>
     3068function</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3069this is very similar the “Add constraint” type except that the result of the
     3070sum can be varied in the refinement. The keyword ‘FUNCT’ marks it as a
     3071function; the ‘Refine?’ box indicates your choice to refine the result of the
     3072sum. A Delete button can be used to remove it.<o:p></o:p></span></p>
    30613073
    30623074<h4><a name=Restraints><span style='mso-fareast-font-family:"Times New Roman"'>Restraints</span></a><span
     
    30673079several tabbed pages, one page for each type of restraint. Restraints are
    30683080developed for an individual phase and act as additional observations to be
    3069 &#8220;fitted&#8221; during the refinement.<o:p></o:p></span></p>
     3081“fitted” during the refinement.<o:p></o:p></span></p>
    30703082
    30713083<h5 style='tab-stops:125.25pt'><span style='mso-fareast-font-family:"Times New Roman"'>What
    3072 can I do here?<span style='mso-tab-count:1'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span><o:p></o:p></span></h5>
     3084can I do here?<span style='mso-tab-count:1'>       </span><o:p></o:p></span></h5>
    30733085
    30743086<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30753087style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3076 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3088style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30773089style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
    3078 restraint type you wish to use. Each will have the same possibilities in the
    3079 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu.<o:p></o:p></span></p>
     3090restraint type you wish to use. Each will have the same possibilities in the ‘<b
     3091style='mso-bidi-font-weight:normal'>Edit’</b> menu.<o:p></o:p></span></p>
    30803092
    30813093<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30823094style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3083 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3095style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30843096style='mso-fareast-font-family:"Times New Roman"'>You can change the <b
    3085 style='mso-bidi-font-weight:normal'>Restraint weight factor</b> &#8211; this is
    3086 used to scale the weights for the entire set of restraints of this type.
    3087 Default value for the weight factor is 1.0.<o:p></o:p></span></p>
     3097style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used
     3098to scale the weights for the entire set of restraints of this type. Default
     3099value for the weight factor is 1.0.<o:p></o:p></span></p>
    30883100
    30893101<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30903102style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3091 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3103style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    30923104style='mso-fareast-font-family:"Times New Roman"'>You can choose to use or not
    30933105use the restraints in subsequent refinements. Default is to use the restraints.<o:p></o:p></span></p>
     
    30953107<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    30963108style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3097 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3098 style='mso-fareast-font-family:"Times New Roman"'>You can change the search range
    3099 used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p>
     3109style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3110style='mso-fareast-font-family:"Times New Roman"'>You can change the search
     3111range used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p>
    31003112
    31013113<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31023114style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3103 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3115style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    31043116style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
    31053117restraints and change individual values; grayed out regions cannot be changed.
    3106 The &#8216;<span class=SpellE>calc</span>&#8217; values are determined from the
    3107 atom positions in your structure, &#8216;<span class=SpellE>obs</span>&#8217;
    3108 values are the target values for the restraint and &#8216;<span class=SpellE>esd</span>&#8217;
    3109 is the uncertainty used to weight the restraint in the refinement (multiplied
    3110 by the weight factor).<o:p></o:p></span></p>
     3118The ‘<span class=SpellE>calc</span>’ values are determined from the atom
     3119positions in your structure, ‘<span class=SpellE>obs</span>’ values are the
     3120target values for the restraint and ‘<span class=SpellE>esd</span>’ is the
     3121uncertainty used to weight the restraint in the refinement (multiplied by the
     3122weight factor).<o:p></o:p></span></p>
    31113123
    31123124<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
    31133125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3114 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3115 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3116 style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; some entries may be
    3117 grayed out if not appropriate for your phase or for the selected restraint.<o:p></o:p></span></p>
     3126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3127style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     3128normal'>Edit</b>’ – some entries may be grayed out if not appropriate for your
     3129phase or for the selected restraint.<o:p></o:p></span></p>
    31183130
    31193131<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    31203132auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31213133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3122 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3134style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31233135style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    3124 phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3125 &#8211; active if there is more than one phase in your project. A dialog box
    3126 will appear with a list of the phases, select the one you want for restraint
     3136phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3137active if there is more than one phase in your project. A dialog box will
     3138appear with a list of the phases, select the one you want for restraint
    31273139development.<o:p></o:p></span></p>
    31283140
     
    31303142auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31313143style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3132 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3144style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31333145style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    3134 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3135 &#8211; this takes you through a sequence of dialog boxes which ask for the
    3136 identities of the atoms involved in the restraint and the value to be assigned
    3137 to the restraint. The <span class=SpellE>esd</span> is given a default value
    3138 which can be changed after the restraints are created.<o:p></o:p></span></p>
     3146restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3147this takes you through a sequence of dialog boxes which ask for the identities
     3148of the atoms involved in the restraint and the value to be assigned to the
     3149restraint. The <span class=SpellE>esd</span> is given a default value which can
     3150be changed after the restraints are created.<o:p></o:p></span></p>
    31393151
    31403152<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    31413153auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31423154style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3143 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3155style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31443156style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    31453157residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3146 &#8211; if the phase is a &#8216;macromolecule&#8217; then develop the
    3147 restraints from a selected &#8216;macro&#8217; file based on those used in GSAS
    3148 for this purpose. A file dialog box is shown directed to /<span class=SpellE>GSASIImacros</span>;
    3149 be sure to select the correct file.<o:p></o:p></span></p>
     3158– if the phase is a ‘macromolecule’ then develop the restraints from a selected
     3159‘macro’ file based on those used in GSAS for this purpose. A file dialog box is
     3160shown directed to /<span class=SpellE>GSASIImacros</span>; be sure to select
     3161the correct file.<o:p></o:p></span></p>
    31503162
    31513163<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    31523164auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31533165style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3154 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3166style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31553167style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Plot
    31563168residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3157 &#8211; if the phase is a &#8216;macromolecule&#8217; and the restraint type is
    3158 either &#8216;<b style='mso-bidi-font-weight:normal'>Torsion restraints</b>&#8217;
    3159 or &#8216;<span class=SpellE><b style='mso-bidi-font-weight:normal'>Ramachandran</b></span><b
    3160 style='mso-bidi-font-weight:normal'> restraints</b>&#8217;, then a plot will be
    3161 made of the restraint distribution; torsions as 1-D plots of angle vs. <span
     3169– if the phase is a ‘macromolecule’ and the restraint type is either ‘<b
     3170style='mso-bidi-font-weight:normal'>Torsion restraints</b>’ or ‘<span
     3171class=SpellE><b style='mso-bidi-font-weight:normal'>Ramachandran</b></span><b
     3172style='mso-bidi-font-weight:normal'> restraints</b>’, then a plot will be made
     3173of the restraint distribution; torsions as 1-D plots of angle vs. <span
    31623174class=SpellE>pseudopotential</span> energy and <span class=SpellE>Ramachandran</span>
    31633175ones as 2-D plot of psi <span class=SpellE>vs</span> phi. In each case a dialog
     
    31663178variety of high resolution protein structures and those found (red dots) for
    31673179your structure. The restraints are based on a <span class=SpellE>pseudopotential</span>
    3168 (red curve or contours &#8211; favorable values at the peaks) which has been
     3180(red curve or contours favorable values at the peaks) which has been
    31693181developed from the observed distributions for each residue type.<o:p></o:p></span></p>
    31703182
     
    31723184auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31733185style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3174 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3186style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31753187style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    3176 value</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3177 &#8211; this changes the &#8216;<span class=SpellE>obsd</span>&#8217; value for
    3178 selected restraints; a dialog box will appear asking for the new value. <o:p></o:p></span></p>
     3188value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this
     3189changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a
     3190dialog box will appear asking for the new value. <o:p></o:p></span></p>
    31793191
    31803192<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    31813193auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31823194style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3183 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3195style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31843196style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    31853197<span class=SpellE>esd</span></span></b><span style='mso-fareast-font-family:
    3186 "Times New Roman"'> &#8211; this changes the &#8216;<span class=SpellE>esd</span>&#8217;
    3187 value for selected restraints; a dialog box will appear asking for the new
    3188 value.<o:p></o:p></span></p>
     3198"Times New Roman"'> – this changes the ‘<span class=SpellE>esd</span>’ value
     3199for selected restraints; a dialog box will appear asking for the new value.<o:p></o:p></span></p>
    31893200
    31903201<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    31913202text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span
    31923203style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3193 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3204style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    31943205style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Delete
    3195 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3196 &#8211; this deletes selected restraints from the list. A single click in the
    3197 blank box in the upper left corner of the table will select/deselect all
    3198 restraints.<o:p></o:p></span></p>
     3206restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3207this deletes selected restraints from the list. A single click in the blank box
     3208in the upper left corner of the table will select/deselect all restraints.<o:p></o:p></span></p>
    31993209
    32003210<h4><a name="Rigid_bodies"><span style='mso-fareast-font-family:"Times New Roman"'>Rigid
     
    32053215<p class=MsoNormal>This window shows the rigid body models that have been
    32063216entered into GSAS-II for this project. There are two tabs; one is for vector
    3207 style rigid bodies and the other is for flexible &#8220;Residue&#8221; rigid
    3208 bodies. Note that these rigid bodies must be inserted into one of the phases
    3209 before it can take effect in the crystal structure description.</p>
     3217style rigid bodies and the other is for flexible “Residue” rigid bodies. Note
     3218that these rigid bodies must be inserted into one of the phases before it can
     3219take effect in the crystal structure description.</p>
    32103220
    32113221<h5 style='tab-stops:125.25pt'><span style='mso-fareast-font-family:"Times New Roman"'>What
    3212 can I do here?<span style='mso-tab-count:1'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span><o:p></o:p></span></h5>
     3222can I do here?<span style='mso-tab-count:1'>       </span><o:p></o:p></span></h5>
    32133223
    32143224<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32153225style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3216 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3226style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32173227style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the rigid
    3218 body type you wish to use. Each will have the different possibilities in the
    3219 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217;</b> menu depending on
    3220 whether a rigid body has been defined.<o:p></o:p></span></p>
     3228body type you wish to use. Each will have the different possibilities in the ‘<b
     3229style='mso-bidi-font-weight:normal'>Edit’</b> menu depending on whether a rigid
     3230body has been defined.<o:p></o:p></span></p>
    32213231
    32223232<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32233233style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3224 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3225 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3226 style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; the entries listed
    3227 below depend on which type of rigid body is selected.<o:p></o:p></span></p>
     3234style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3235style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     3236normal'>Edit</b>’ – the entries listed below depend on which type of rigid body
     3237is selected.<o:p></o:p></span></p>
    32283238
    32293239<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    32303240auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><b
    32313241style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    3232 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3242style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    32333243</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'><span
    32343244style='mso-fareast-font-family:"Times New Roman"'>Add rigid body</span></b><span
    3235 style='mso-fareast-font-family:"Times New Roman"'> &#8211; (Vector rigid bodies)
    3236 this creates a vector description of a rigid body. A dialog box asks the number
    3237 of atoms (&gt;2) and the number of vectors required to create the rigid body.
    3238 An entry will be created showing a magnitude with the vector set to be applied
    3239 for each vector needed to develop the rigid body.<b style='mso-bidi-font-weight:
     3245style='mso-fareast-font-family:"Times New Roman"'> – (Vector rigid bodies) this
     3246creates a vector description of a rigid body. A dialog box asks the number of
     3247atoms (&gt;2) and the number of vectors required to create the rigid body. An
     3248entry will be created showing a magnitude with the vector set to be applied for
     3249each vector needed to develop the rigid body.<b style='mso-bidi-font-weight:
    32403250normal'><o:p></o:p></b></span></p>
    32413251
     
    32433253auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32443254style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3245 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3255style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32463256style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import
    3247 XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
     3257XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    32483258(Residue rigid bodies) this reads a text file containing a set of Cartesian
    32493259coordinates describing a rigid body model. Each line has atom type (e.g. C, Na,
     
    32533263auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32543264style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3255 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3265style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32563266style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Define
    3257 sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3258 &#8211; (Residue rigid bodies) this defines a variable torsion angle in a
    3259 sequence of dialog boxes. The first one asks for the origin and the second asks
    3260 for the pivot atom for the torsion from the nearest neighbors to the origin
    3261 atom; the atoms that ride on the selected torsion are automatically found from
    3262 their bond lengths.<o:p></o:p></span></p>
     3267sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3268(Residue rigid bodies) this defines a variable torsion angle in a sequence of
     3269dialog boxes. The first one asks for the origin and the second asks for the
     3270pivot atom for the torsion from the nearest neighbors to the origin atom; the
     3271atoms that ride on the selected torsion are automatically found from their bond
     3272lengths.<o:p></o:p></span></p>
    32633273
    32643274<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    32653275auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span
    32663276style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3267 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3277style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    32683278style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import
    3269 residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3270 &#8211; (Residue rigid bodies) this reads a predetermined macro file that
    3271 contains standard (<span class=SpellE>Engh</span> &amp; Huber) coordinates for
    3272 the amino acids found in natural proteins along with predetermined variable
    3273 torsion angle definitions.<o:p></o:p></span></p>
     3279residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     3280(Residue rigid bodies) this reads a predetermined macro file that contains
     3281standard (<span class=SpellE>Engh</span> &amp; Huber) coordinates for the amino
     3282acids found in natural proteins along with predetermined variable torsion angle
     3283definitions.<o:p></o:p></span></p>
    32743284
    32753285<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32763286style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3277 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3278 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined
    3279 you can plot it, change its name or manipulate any torsion angle to see the
    3280 effect on the plot.<o:p></o:p></span></p>
     3287style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3288style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined you
     3289can plot it, change its name or manipulate any torsion angle to see the effect
     3290on the plot.<o:p></o:p></span></p>
    32813291
    32823292<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span
    32833293style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3284 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3294style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    32853295style='mso-fareast-font-family:"Times New Roman"'>The translation magnitudes in
    32863296a vector rigid body can be refined.<o:p></o:p></span></p>
     
    32893299style='mso-fareast-font-family:"Times New Roman"'> refinement results<o:p></o:p></span></h4>
    32903300
    3291 <p class=MsoNormal>In this window is tabulated the results of your sequential
    3292 refinement. The columns are the parameter names; the naming convention is
    3293 &#8216;p:h:name:n&#8217; where &#8216;p&#8217; is the phase number,&#8217;
    3294 h&#8217; is the histogram number, &#8216;name&#8217; is the parameter name, and
    3295 &#8216;n&#8217; (if needed) is the item number (e.g. atom number). The rows are
    3296 the data sets used in the sequential refinement.</p>
     3301<p class=MsoNormal>In this window is tabulated the results of your sequential refinement.
     3302The columns are the parameter names; the naming convention is ‘p:h:name:n’
     3303where ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the
     3304parameter name, and ‘n’ (if needed) is the item number (e.g. atom number). The
     3305rows are the data sets used in the sequential refinement.</p>
    32973306
    32983307<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    33013310style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33023311normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
    3303 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3312style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33043313style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span
    33053314style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3306 normal;mso-bidi-font-weight:bold'> &#8211; this will display the
    3307 variance-covariance matrix for the refinement with that data set.<o:p></o:p></span></h5>
     3315normal;mso-bidi-font-weight:bold'> – this will display the variance-covariance
     3316matrix for the refinement with that data set.<o:p></o:p></span></h5>
    33083317
    33093318<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo6'><![if !supportLists]><span
    33103319style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33113320normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
    3312 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3321style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33133322style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a
    33143323column</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
    3315 font-weight:normal;mso-bidi-font-weight:bold'> &#8211; this will display a plot
    3316 of that parameter across the sequence of data sets. Error bars for each value
    3317 are also shown.<o:p></o:p></span></h5>
     3324font-weight:normal;mso-bidi-font-weight:bold'> – this will display a plot of
     3325that parameter across the sequence of data sets. Error bars for each value are
     3326also shown.<o:p></o:p></span></h5>
    33183327
    33193328<h5 style='margin-left:.75in;text-indent:-.25in;mso-list:l24 level1 lfo6'><![if !supportLists]><span
    33203329style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33213330normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
    3322 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3331style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33233332style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3324 normal;mso-bidi-font-weight:bold'>Menu &#8216;</span><span style='mso-fareast-font-family:
    3325 "Times New Roman";color:windowtext'>File&#8217; &#8211; </span><span
    3326 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3327 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     3333normal;mso-bidi-font-weight:bold'>Menu </span><span style='mso-fareast-font-family:
     3334"Times New Roman";color:windowtext'>File’ – </span><span style='mso-fareast-font-family:
     3335"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     3336bold'><o:p></o:p></span></h5>
    33283337
    33293338<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l24 level2 lfo6'><![if !supportLists]><span
    33303339style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    33313340normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
    3332 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3341style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33333342style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span
    33343343style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3335 normal;mso-bidi-font-weight:bold'> &#8211; this will create a text file of
    3336 selected columns with values and corresponding <span class=SpellE>esds</span>. A
    3337 file dialog box will appear; give a suitable file name; you may change
    3338 directory if desired.<o:p></o:p></span></h5>
     3344normal;mso-bidi-font-weight:bold'> – this will create a text file of selected
     3345columns with values and corresponding <span class=SpellE>esds</span>. A file
     3346dialog box will appear; give a suitable file name; you may change directory if
     3347desired.<o:p></o:p></span></h5>
    33393348
    33403349<h3>Histograms</h3>
    33413350
    3342 <p class=MsoNormal>These are shown in the data tree with a prefix of
    3343 &#8216;PWDR&#8217;, &#8217;HKLF&#8217;, &#8216;IMG&#8217;, or &#8216;PDF&#8217;
    3344 and usually a file name. These constitute the data sets (&#8216;Histograms&#8217;)
    3345 to be used by GSAS-II for analysis. Selection of these items does not produce
    3346 any information in the data window but does display the data in the Plots
    3347 Window. They are described below.</p>
     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
     3353(‘Histograms’) to be used by GSAS-II for analysis. Selection of these items
     3354does not produce any information in the data window but does display the data
     3355in the Plots Window. They are described below.</p>
    33483356
    33493357<h3><a name="PWD_Analysis"></a>Powder Histograms - PWDR</h3>
    33503358
    33513359<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
    3352 a powder diffraction data set (prefix &#8216;PWDR&#8217;) is selected from the </span><a
     3360a powder diffraction data set (prefix ‘PWDR’) is selected from the </span><a
    33533361href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data
    3354 tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a
    3355 variety of subcategories in the tree are shown. The items that are shown depend
    3356 on the data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
     3362tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a variety
     3363of subcategories in the tree are shown. The items that are shown depend on the
     3364data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
    33573365
    33583366<h5><a name=Comments></a><a name=""></a><span style='mso-bookmark:Comments'><span
     
    33613369<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo7'><span
    33623370style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family:
    3363 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3371"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    33643372</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
    3365 &#8216;<b style='mso-bidi-font-weight:normal'>Analysis</b>&#8217; &#8211; <o:p></o:p></span></span></p>
     3373‘<b style='mso-bidi-font-weight:normal'>Analysis</b>’ – <o:p></o:p></span></span></p>
    33663374
    33673375<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    33683376text-indent:-.25in;mso-list:l22 level1 lfo8'><span style='mso-bookmark:Comments'><![if !supportLists]><span
    33693377style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3370 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3378style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    33713379style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Analyze</span></b></span><span
    33723380style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>
    3373 &#8211; this produces a &#8216;normal probability&#8217; plot for the
    3374 refinement result as bounded by the limits. The slope and intercept of the
    3375 curve in the central region (-1 &lt; </span></span><span style='mso-bookmark:
    3376 Comments'><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span></span><span
     3381– this produces a ‘normal probability’ plot for the refinement result as
     3382bounded by the limits. The slope and intercept of the curve in the central
     3383region (-1 &lt; </span></span><span style='mso-bookmark:Comments'><span
     3384style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span></span><span
    33773385style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>/</span></span><span
    33783386style='mso-bookmark:Comments'><span style='font-family:Symbol;mso-fareast-font-family:
     
    33853393
    33863394<p class=MsoNormal><span style='mso-bookmark:Comments'>This window shows
    3387 whatever comment lines (preceded by &#8220;#&#8221;) found when the powder data
    3388 file was read by GSAS-II. If you are lucky, there will be useful information
    3389 here (e.g. sample name, date collected, wavelength used, etc.). If not, this
    3390 window will be blank. The text is read-only.</span></p>
     3395whatever comment lines (preceded by “#”) found when the powder data file was
     3396read by GSAS-II. If you are lucky, there will be useful information here (e.g.
     3397sample name, date collected, wavelength used, etc.). If not, this window will
     3398be blank. The text is read-only.</span></p>
    33913399
    33923400<span style='mso-bookmark:Comments'></span>
     
    33973405<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    33983406window shows the limits in position to be used in any fitting for this powder
    3399 pattern. The &#8216;original&#8217; values are obtained from the minimum &amp;
    3400 maximum values in the powder pattern. You can modify &#8216;changed&#8217; as
    3401 needed.<o:p></o:p></span></p>
     3407pattern. The ‘original’ values are obtained from the minimum &amp; maximum
     3408values in the powder pattern. You can modify ‘changed’ as needed.<o:p></o:p></span></p>
    34023409
    34033410<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    34053412<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34063413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3407 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3414style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    34083415style='mso-fareast-font-family:"Times New Roman"'>You can change <span
    3409 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the
    3410 &#8216;changed&#8217; row as needed. Use the mouse to select the value to be
    3411 changed (the background on the box will be blue or have a black border or a
    3412 vertical bar will appear in the value), then enter the new value and press
    3413 Enter or click the mouse elsewhere in the Limits window. This will set the new
    3414 value.<o:p></o:p></span></p>
     3416class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the ‘changed’
     3417row as needed. Use the mouse to select the value to be changed (the background
     3418on the box will be blue or have a black border or a vertical bar will appear in
     3419the value), then enter the new value and press Enter or click the mouse
     3420elsewhere in the Limits window. This will set the new value.<o:p></o:p></span></p>
    34153421
    34163422<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34173423style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3418 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3424style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    34193425style='mso-fareast-font-family:"Times New Roman"'>Modify the values of
    3420 &#8216;changed&#8217;; this can be done on the plot by dragging the limit bars
    3421 (left &#8211; vertical green dashed line, right &#8211; vertical red dashed
    3422 line) into position. A left or right mouse click on a data point on the plot
    3423 will set the associated limit. In either case the appropriate value on the
    3424 &#8216;changed&#8217; row will be updated immediately.<o:p></o:p></span></p>
     3426‘changed’; this can be done on the plot by dragging the limit bars (left –
     3427vertical green dashed line, right – vertical red dashed line) into position. A
     3428left or right mouse click on a data point on the plot will set the associated
     3429limit. In either case the appropriate value on the ‘changed’ row will be
     3430updated immediately.<o:p></o:p></span></p>
    34253431
    34263432<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
    34273433style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3428 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3429 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3430 style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></p>
     3434style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3435style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     3436normal'>File</b>’ – <o:p></o:p></span></p>
    34313437
    34323438<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    34333439text-indent:-.25in;mso-list:l5 level2 lfo9;tab-stops:list 1.0in'><![if !supportLists]><span
    34343440style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3435 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3441style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    34363442style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3437 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3438 limits shown to other selected powder patterns. If used, a dialog box (Copy
     3443style='mso-fareast-font-family:"Times New Roman"'> – this copies the limits
     3444shown to other selected powder patterns. If used, a dialog box (Copy
    34393445Parameters) will appear showing the list of available powder patterns, you can
    3440 copy the limits parameters to any or all of them; select &#8216;All&#8217; to
    3441 copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3442 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3446copy the limits parameters to any or all of them; select ‘All’ to copy them to
     3447all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
     3448operation.<o:p></o:p></span></p>
    34433449
    34443450<h4><a name=Background><u><span style='mso-fareast-font-family:"Times New Roman"'>Background<o:p></o:p></span></u></a></h4>
     
    34523458
    34533459<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1).
    3454 A continuous empirical function (&#8216;<span class=SpellE>chebyschev</span>&#8217;,
    3455 &#8216;cosine&#8217;, &#8216;<span class=SpellE><span class=GramE>lin</span></span>
    3456 interpolate&#8217;, &#8216;inv interpolate&#8217; &amp; &#8216;log
    3457 interpolate&#8217;). The latter three select fixed points with spacing that is
     3460A continuous empirical function (‘<span class=SpellE>chebyschev</span>’,
     3461‘cosine’, ‘<span class=SpellE>lin</span> interpolate’, ‘inv interpolate’ &amp;
     3462‘log interpolate’). The latter three select fixed points with spacing that is
    34583463equal, inversely equal or equal on a log scale of the x-coordinate. The set of
    34593464magnitudes at each point then comprise the background variables. All are
     
    34653470
    34663471<p class=MsoNormal style='tab-stops:0in'><span style='mso-fareast-font-family:
    3467 "Times New Roman"'><span style='mso-tab-count:1'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span><!--[if gte msEquation 12]><m:oMath><i
    3468  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    3469  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
    3470    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     3472"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";
    34713476   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34723477   normal'><m:ctrlPr></m:ctrlPr></span></m:dPr><m:e><m:f><m:fPr><m:type m:val="skw"/><span
    3473      style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     3478     style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
    34743479     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34753480     normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i style='mso-bidi-font-style:
    3476      normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    3477      "Times New Roman"'><m:r>sinQR</m:r></span></i></m:num><m:den><i
    3478      style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    3479      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
    3480    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    34813486   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34823487   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    3483    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    3484    "Times New Roman"'><m:r>e</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
    3485    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    3486    "Times New Roman"'><m:r>-</m:r><m:r>U</m:r></span></i><m:sSup><m:sSupPr><span
    3487      style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    34883493     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    34893494     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    3490      normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    3491      "Times New Roman"'><m:r>Q</m:r></span></i></m:e><m:sup><i
    3492      style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    3493      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
    3494 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
    3495 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    3496 top:16.0pt;mso-text-raise:-16.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    3497 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    3498  type="#_x0000_t75" style='width:133.5pt;height:38.25pt'>
    3499  <v:imagedata src="gsasII_files/image001.png" o:title="" chromakey="white"/>
    3500 </v:shape><![endif]--><![if !vml]><img width=178 height=51
    3501 src="gsasII_files/image002.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    3502 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:
    3503 1'>&nbsp;&nbsp;&nbsp;&nbsp; </span><o:p></o:p></span></p>
     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
     3499style='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;
     3501mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:EN-US;
     3502mso-bidi-language:AR-SA'><img width=133 height=25 id="_x0000_i1025"
     3503src="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>
    35043505
    35053506<p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>where</span></span><span
     
    35113512<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3).
    35123513A set of individual Bragg peaks using the pseudo-Voigt profile function as
    3513 their shapes. Their parameters are &#8216;<span class=SpellE>pos</span>&#8217;,
    3514 &#8217;<span class=SpellE>int</span>&#8217;, &#8216;sig&#8217; &amp;
    3515 &#8216;gam&#8217;; each can be selected for refinement. The default values for
    3516 sig &amp; gam (=0.10) are for very sharp peaks, you may adjust them accordingly
    3517 to the kind of peak you are trying to fit before trying to refine them.<o:p></o:p></span></p>
     3514their shapes. Their parameters are ‘<span class=SpellE>pos</span>’, ’<span
     3515class=SpellE>int</span>’, ‘sig’ &amp; ‘gam’; each can be selected for
     3516refinement. The default values for sig &amp; gam (=0.10) are for very sharp
     3517peaks, you may adjust them accordingly to the kind of peak you are trying to
     3518fit before trying to refine them.<o:p></o:p></span></p>
    35183519
    35193520<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    35213522<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35223523style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3523 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3524 style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
    3525 style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></p>
     3524style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3525style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     3526normal'>File</b>’ – <o:p></o:p></span></p>
    35263527
    35273528<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    35283529auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span
    35293530style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3530 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3531style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    35313532style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3532 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3533 background parameters shown to other selected powder patterns. If used, a
    3534 dialog box (Copy Parameters) will appear showing the list of available powder
    3535 patterns, you can copy the background parameters to any or all of them; select
    3536 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3537 do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3533style='mso-fareast-font-family:"Times New Roman"'> – this copies the background
     3534parameters shown to other selected powder patterns. If used, a dialog box (Copy
     3535Parameters) will appear showing the list of available powder patterns, you can
     3536copy the background parameters to any or all of them; select ‘All’ to copy them
     3537to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
     3538operation.<o:p></o:p></span></p>
    35383539
    35393540<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    35403541auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span
    35413542style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3542 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3543style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    35433544style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    3544 flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    3545 <span class=GramE>this copies</span> only the refinement flags shown to other
    3546 selected powder patterns. If used, a dialog box (Copy Refinement Flags) will
    3547 appear showing the list of available powder patterns, you can copy the
    3548 refinement flags to any or all of them; select &#8216;All&#8217; to copy them
    3549 to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3550 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     3545flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– this
     3546copies only the refinement flags shown to other selected powder patterns. If
     3547used, a dialog box (Copy Refinement Flags) will appear showing the list of
     3548available powder patterns, you can copy the refinement flags to any or all of
     3549them; select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the
     3550copy; ‘Cancel’ to cancel the operation.<o:p></o:p></span></p>
    35513551
    35523552<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35533553style='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;&nbsp; </span></span></span><![endif]><span
     3554style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35553555style='mso-fareast-font-family:"Times New Roman"'>You can select a different
    35563556Background function from the pull down tab.<o:p></o:p></span></p>
     
    35583558<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35593559style='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;&nbsp; </span></span></span><![endif]><span
     3560style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35613561style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine/not
    35623562refine the background coefficients.<o:p></o:p></span></p>
     
    35643564<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35653565style='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;&nbsp; </span></span></span><![endif]><span
     3566style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35673567style='mso-fareast-font-family:"Times New Roman"'>You can select the number of
    35683568background coefficients to be used (1-36).<o:p></o:p></span></p>
     
    35703570<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35713571style='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;&nbsp; </span></span></span><![endif]><span
     3572style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35733573style='mso-fareast-font-family:"Times New Roman"'>You can change individual
    35743574background coefficient values. Enter the value then press Enter or click the
     
    35773577<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35783578style='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;&nbsp; </span></span></span><![endif]><span
     3579style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35803580style='mso-fareast-font-family:"Times New Roman"'>You can introduce one or more
    35813581Debye scattering terms into the background. For each one you should enter a
    3582 sensible value for &#8216;R&#8217; &#8211; an expected interatomic distance in
    3583 an amorphous phase is appropriate. Select parameters to refine; usually start
    3584 with the &#8216;A&#8217; coefficients.<o:p></o:p></span></p>
     3582sensible value for ‘R’ – an expected interatomic distance in an amorphous phase
     3583is appropriate. Select parameters to refine; usually start with the ‘A’
     3584coefficients.<o:p></o:p></span></p>
    35853585
    35863586<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span
    35873587style='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;&nbsp; </span></span></span><![endif]><span
     3588style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    35893589style='mso-fareast-font-family:"Times New Roman"'>You can introduce single
    35903590Bragg peaks into the background. For each you should specify at least the
    3591 position. Select parameters to refine; usually start with the &#8216;<span
    3592 class=SpellE>int</span>&#8217; coefficients.<o:p></o:p></span></p>
     3591position. Select parameters to refine; usually start with the <span
     3592class=SpellE>int</span> coefficients.<o:p></o:p></span></p>
    35933593
    35943594<h4><a name="Instrument_Parameters"><u><span style='mso-fareast-font-family:
     
    35993599window shows the instrument parameters for the selected powder data set. The
    36003600plot window shows the corresponding resolution curves. Solid lines are for the
    3601 default values (in parentheses), dashed lines from the refined values and
    3602 &#8216;+&#8217; for individual entries in the &#8216;<span class=SpellE><span
    3603 style='color:#0070C0'>Peak_List</span></span>&#8217;. </span><span
    3604 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3605 text-underline:none'><o:p></o:p></span></span></p>
     3601default values (in parentheses), dashed lines from the refined values and ‘+’
     3602for individual entries in the ‘<span class=SpellE><span style='color:#0070C0'>Peak_List</span></span>’.
     3603</span><span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     3604none;text-underline:none'><o:p></o:p></span></span></p>
    36063605
    36073606<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><span
     
    36123611class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36133612color:windowtext;text-decoration:none;text-underline:none'><span
    3614 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3613style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    36153614</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    3616 "Times New Roman"'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
    3617 &#8211;<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    3618 none;text-underline:none'><o:p></o:p></span></span></span></p>
     3615"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
     3616–<span class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3617text-underline:none'><o:p></o:p></span></span></span></p>
    36193618
    36203619<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36223621class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36233622color:windowtext;text-decoration:none;text-underline:none'><span
    3624 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3623style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    36253624</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3626 style='mso-fareast-font-family:"Times New Roman"'>Load profile&#8230; </span></b><span
     3625style='mso-fareast-font-family:"Times New Roman"'>Load profile </span></b><span
    36273626style='mso-fareast-font-family:"Times New Roman"'>- loads a GSAS-II instrument
    36283627parameter file (name.instprm), replacing the existing instrument parameter
     
    36353634class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36363635color:windowtext;text-decoration:none;text-underline:none'><span
    3637 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3636style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    36383637</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3639 style='mso-fareast-font-family:"Times New Roman"'>Save profile&#8230; - </span></b><span
    3640 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument
    3641 parameter values in a simple text file (name.instprm); you will be prompted for
    3642 the file name &#8211; do not change the extension. This file may be edited but
    3643 heed the warning to not change the parameter names, the order of the parameter
    3644 records or add new parameter records as this will invalidate the file. You may
    3645 only change the numeric values if necessary. You can change or add comment
    3646 records (begins with &#8216;#&#8217;).<span class=MsoHyperlink><b
    3647 style='mso-bidi-font-weight:normal'><span style='color:windowtext;text-decoration:
    3648 none;text-underline:none'><o:p></o:p></span></b></span></span></p>
     3638style='mso-fareast-font-family:"Times New Roman"'>Save profile… - </span></b><span
     3639style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument parameter
     3640values in a simple text file (name.instprm); you will be prompted for the file
     3641name – do not change the extension. This file may be edited but heed the
     3642warning to not change the parameter names, the order of the parameter records
     3643or add new parameter records as this will invalidate the file. You may only
     3644change 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
     3646style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>
    36493647
    36503648<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36523650class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36533651color:windowtext;text-decoration:none;text-underline:none'><span
    3654 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3652style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    36553653</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36563654style='mso-fareast-font-family:"Times New Roman"'>Reset profile </span></b><span
    3657 style='mso-fareast-font-family:"Times New Roman"'>&#8211; resets the values for
    3658 the instrument parameters to the default values shown in parentheses for each
     3655style='mso-fareast-font-family:"Times New Roman"'>– resets the values for the
     3656instrument parameters to the default values shown in parentheses for each
    36593657entry.<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    36603658style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>
     
    36643662class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36653663color:windowtext;text-decoration:none;text-underline:none'><span
    3666 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3664style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    36673665</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    36683666style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    3669 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    3670 instrument parameters shown to other selected powder patterns. If used, a
    3671 dialog box (Copy parameters) will appear showing the list of available powder patterns,
    3672 you can copy the instrument parameters to any or all of them; select
    3673 &#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    3674 do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
    3675 work for instrument parameters that are commensurate with the one that is
     3667style='mso-fareast-font-family:"Times New Roman"'> – this copies the instrument
     3668parameters shown to other selected powder patterns. If used, a dialog box (Copy
     3669parameters) will appear showing the list of available powder patterns, you can
     3670copy the instrument parameters to any or all of them; select ‘All’ to copy them
     3671to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
     3672operation. The copy will only work for instrument parameters that are
     3673commensurate with the one that is shown, e.g. single radiation patterns will
     3674not be updated from K</span><sub><span style='font-family:Symbol;mso-fareast-font-family:
     3675"Times New Roman"'>a</span></sub><sub><span style='mso-fareast-font-family:
     3676"Times New Roman"'>1</span></sub><span style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
     3677style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     3678style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
     3679style='mso-fareast-font-family:"Times New Roman"'> ones.<span
     3680class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3681text-underline:none'><o:p></o:p></span></span></span></p>
     3682
     3683<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3684auto;text-indent:-.25in;mso-list:l19 level2 lfo13;tab-stops:list 1.0in'><![if !supportLists]><span
     3685class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     3686color:windowtext;text-decoration:none;text-underline:none'><span
     3687style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     3688</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3689style='mso-fareast-font-family:"Times New Roman"'>Copy flags </span></b><span
     3690style='mso-fareast-font-family:"Times New Roman"'>- – this copies the
     3691instrument parameter refinement flags shown to other selected powder patterns.
     3692If used, a dialog box (Copy refinement flags) will appear showing the list of
     3693available powder patterns, you can copy the instrument parameter refinement
     3694flags to any or all of them; select ‘All’ to copy them to all patterns. Then
     3695select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. The copy will
     3696only work for instrument parameters that are commensurate with the one that is
    36763697shown, e.g. single radiation patterns will not be updated from K</span><sub><span
    36773698style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     
    36843705text-underline:none'><o:p></o:p></span></span></span></p>
    36853706
    3686 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3687 auto;text-indent:-.25in;mso-list:l19 level2 lfo13;tab-stops:list 1.0in'><![if !supportLists]><span
     3707<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo12'><![if !supportLists]><span
    36883708class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    36893709color:windowtext;text-decoration:none;text-underline:none'><span
    3690 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3691 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3692 style='mso-fareast-font-family:"Times New Roman"'>Copy flags </span></b><span
    3693 style='mso-fareast-font-family:"Times New Roman"'>- &#8211; this copies the
    3694 instrument parameter refinement flags shown to other selected powder patterns.
    3695 If used, a dialog box (Copy refinement flags) will appear showing the list of
    3696 available powder patterns, you can copy the instrument parameter refinement
    3697 flags to any or all of them; select &#8216;All&#8217; to copy them to all
    3698 patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
    3699 cancel the operation. The copy will only work for instrument parameters that
    3700 are commensurate with the one that is shown, e.g. single radiation patterns
    3701 will not be updated from K</span><sub><span style='font-family:Symbol;
    3702 mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3703 style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
    3704 style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
    3705 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    3706 style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
    3707 style='mso-fareast-font-family:"Times New Roman"'> ones.<span
    3708 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3709 text-underline:none'><o:p></o:p></span></span></span></p>
    3710 
    3711 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo12'><![if !supportLists]><span
    3712 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    3713 color:windowtext;text-decoration:none;text-underline:none'><span
    3714 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3710style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    37153711</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    37163712"Times New Roman"'>You can change any of the profile coefficients<span
     
    37213717class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    37223718color:windowtext;text-decoration:none;text-underline:none'><span
    3723 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3719style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    37243720</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    37253721"Times New Roman"'>You can choose to refine any profile coefficients. <b
     
    37273723choices are ignored e.g. Zero is not refined during peak fitting. Also some
    37283724choices may lead to unstable refinement, e.g. Lam refinement and lattice
    3729 parameter refinement. Examine the &#8216;</span><a href="#Covariance"><span
     3725parameter refinement. Examine the </span><a href="#Covariance"><span
    37303726style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3731 none;text-underline:none'>Covariance&#8217;</span></a><span style='mso-fareast-font-family:
     3727none;text-underline:none'>Covariance</span></a><span style='mso-fareast-font-family:
    37323728"Times New Roman"'> display for highly correlated parameters.<span
    37333729class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     
    37593755color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37603756none;text-underline:none'><span style='mso-list:Ignore'>1.<span
    3761 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3757style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37623758style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3763 normal;mso-bidi-font-weight:bold'>Menu &#8216;</span></span><span
    3764 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3765 color:windowtext'>File&#8217;</span></span><span style='mso-bookmark:Powder_Peaks'><span
     3759normal;mso-bidi-font-weight:bold'>Menu ‘</span></span><span style='mso-bookmark:
     3760Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3761color:windowtext'>File</span></span><span style='mso-bookmark:Powder_Peaks'><span
    37663762style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3767 normal;mso-bidi-font-weight:bold'> &#8211; <span class=MsoHyperlink><span
     3763normal;mso-bidi-font-weight:bold'> <span class=MsoHyperlink><span
    37683764style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    37693765
     
    37733769color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37743770none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    3775 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3771style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37763772style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Load</span></span><span
    37773773style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3778 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; this
    3779 loads sample parameters from a previously saved .<span class=SpellE>samprm</span>
     3774color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this loads
     3775sample parameters from a previously saved .<span class=SpellE>samprm</span>
    37803776file.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    37813777none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     
    37863782color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    37873783none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    3788 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3784style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    37893785style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span></span><span
    37903786style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3791 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; this
    3792 saves the sample parameters to a file with the extension &#8217;.samprm&#8217;.
    3793 A file dialog box will appear to ask for the file name.<span
    3794 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3795 text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3787color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this saves
     3788the sample parameters to a file with the extension ’.samprm’. A file dialog box
     3789will appear to ask for the file name.<span class=MsoHyperlink><span
     3790style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    37963791
    37973792<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
     
    38003795class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    38013796color:windowtext;text-decoration:none;text-underline:none'><span
    3802 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3797style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    38033798</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    38043799style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
    38053800style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>
    3806 &#8211; this copies the sample parameters shown to other selected powder
    3807 patterns. If used, a dialog box (Copy parameters) will appear showing the list
    3808 of available powder patterns, you can copy the sample parameters to any or all
    3809 of them; select &#8216;All&#8217; to copy them to all patterns. Then select
    3810 &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the operation. <span
    3811 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3812 text-underline:none'><o:p></o:p></span></span></span></span></p>
     3801– this copies the sample parameters shown to other selected powder patterns. If
     3802used, a dialog box (Copy parameters) will appear showing the list of available
     3803powder patterns, you can copy the sample parameters to any or all of them;
     3804select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy;
     3805‘Cancel’ to cancel the operation. <span class=MsoHyperlink><span
     3806style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    38133807
    38143808<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    38173811class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    38183812color:windowtext;text-decoration:none;text-underline:none'><span
    3819 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3813style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    38203814</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    38213815style='mso-fareast-font-family:"Times New Roman"'>Copy flags</span></b></span><span
    38223816style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>
    3823 - &#8211; this copies the sample parameter refinement flags shown to other
    3824 selected powder patterns. If used, a dialog box (Copy refinement flags) will
    3825 appear showing the list of available powder patterns, you can copy the sample
    3826 parameter refinement flags to any or all of them; select &#8216;All&#8217; to
    3827 copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    3828 &#8216;Cancel&#8217; to cancel the operation. <span class=MsoHyperlink><span
    3829 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     3817- – this copies the sample parameter refinement flags shown to other selected
     3818powder patterns. If used, a dialog box (Copy refinement flags) will appear
     3819showing the list of available powder patterns, you can copy the sample
     3820parameter refinement flags to any or all of them; select ‘All’ to copy them to
     3821all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
     3822operation. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     3823none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    38303824
    38313825<h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:
     
    38373831window shows the list of peaks that will be used by the peak fitting
    38383832refinement. It is filled by picking peaks in the powder pattern displayed in
    3839 the GSASII Plots window as a sequence of &#8216;+&#8217; marks.<span
    3840 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3841 text-underline:none'><o:p></o:p></span></span></span></p>
     3833the GSASII Plots window as a sequence of ‘+’ marks.<span class=MsoHyperlink><span
     3834style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    38423835
    38433836<h5><a name="Index_Peaks"><span style='mso-fareast-font-family:"Times New Roman"'>What
     
    38513844style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    38523845normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3853 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3846style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    38543847</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    38553848"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
    3856 bold'>Menu &#8216;</span></span><span style='mso-bookmark:Index_Peaks'><span
     3849bold'>Menu </span></span><span style='mso-bookmark:Index_Peaks'><span
    38573850style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Peak Fitting</span></span><span
    38583851style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3859 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>&#8217; &#8211; <span
     3852color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>’ – <span
    38603853class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    38613854text-underline:none'><o:p></o:p></span></span></span></span></h5>
     
    38663859color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38673860none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    3868 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3861style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38693862style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Auto search</span></span><span
    38703863style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3871 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; this
    3872 fills the table with peak positions. These are selected based on peak tops that
    3873 are substantially above background. Noisy data will give spurious peaks and
    3874 small peaks or shoulders will not be found. Examine results &amp; modify as
    3875 needed.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    3876 none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3864color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this fills
     3865the table with peak positions. These are selected based on peak tops that are
     3866substantially above background. Noisy data will give spurious peaks and small
     3867peaks or shoulders will not be found. Examine results &amp; modify as needed.<span
     3868class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3869text-underline:none'><o:p></o:p></span></span></span></span></h5>
    38773870
    38783871<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    38813874color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38823875none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    3883 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3876style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38843877class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span
    38853878style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3886 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; resets
    3887 peak parameters, background and instrument parameter values varied in the last
    3888 peak fitting refinement back to their original values. Use this to recover from
    3889 a failed refinement. Note:<span style='mso-spacerun:yes'>&nbsp; </span>there is
    3890 only a single level of recovery available.<span class=MsoHyperlink><span
    3891 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3879color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets peak
     3880parameters, background and instrument parameter values varied in the last peak
     3881fitting refinement back to their original values. Use this to recover from a failed
     3882refinement. Note:<span style="mso-spacerun:yes">  </span>there is only a single
     3883level of recovery available.<span class=MsoHyperlink><span style='color:windowtext;
     3884text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    38923885
    38933886<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    38963889color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    38973890none;text-underline:none'><span style='mso-list:Ignore'>c.<span
    3898 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3891style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    38993892style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span
    39003893class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span
    39013894style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3902 normal;mso-bidi-font-weight:bold'> &#8211; perform a least squares fit of the
    3903 peaks in Peak List to the data. Any peak parameters, background parameters and
     3895normal;mso-bidi-font-weight:bold'> – perform a least squares fit of the peaks
     3896in Peak List to the data. Any peak parameters, background parameters and
    39043897instrument parameters with refine checked will be varied in this refinement.
    39053898The refinement will proceed until convergence. We suggest you vary the
    39063899intensity along with the background first (the default), then vary the position
    3907 and instrument parameters after. The order will depend on how poor is the
    3908 initial estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To
    3909 determine how to proceed, examine in detail the powder pattern difference curve
    3910 displayed in the GSASII Plots window. If individual peaks show peak widths that
    3911 are widely different, their individual sigma and gamma parameters may be
    3912 refined. If the refinement results in negative peak coefficients, these will be
     3900and instrument parameters after. The order will depend on how poor is the initial
     3901estimate of the instrument parameters (U, V, W, X, Y &amp; SH/L). To determine
     3902how to proceed, examine in detail the powder pattern difference curve displayed
     3903in the GSASII Plots window. If individual peaks show peak widths that are
     3904widely different, their individual sigma and gamma parameters may be refined.
     3905If the refinement results in negative peak coefficients, these will be
    39133906highlighted in red. If this happens, you should </span></span><span
    39143907style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     
    39243917color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39253918none;text-underline:none'><span style='mso-list:Ignore'>d.<span
    3926 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    3927 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one
    3928 cycle </span></span><span style='mso-bookmark:Index_Peaks'><span
    3929 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3930 normal;mso-bidi-font-weight:bold'>&#8211; perform a single cycle of least
    3931 squares refinement. This can be used in difficult cases to get a refinement
    3932 started toward convergence.<span class=MsoHyperlink><span style='color:windowtext;
    3933 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3919style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3920style='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:
     3923bold'>– perform a single cycle of least squares refinement. This can be used in
     3924difficult cases to get a refinement started toward convergence.<span
     3925class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3926text-underline:none'><o:p></o:p></span></span></span></span></h5>
    39343927
    39353928<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    39383931color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39393932none;text-underline:none'><span style='mso-list:Ignore'>e.<span
    3940 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3933style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39413934style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig
    39423935and gam </span></span><span style='mso-bookmark:Index_Peaks'><span
    39433936style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    3944 normal;mso-bidi-font-weight:bold'>&#8211; this resets the values of sigma and
    3945 gamma to those computed from the instrument parameters U, V, W, <span
    3946 class=GramE>X</span> &amp; Y.<span class=MsoHyperlink><span style='color:windowtext;
    3947 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
     3937normal;mso-bidi-font-weight:bold'>– this resets the values of sigma and gamma
     3938to those computed from the instrument parameters U, V, W, <span class=GramE>X</span>
     3939&amp; Y.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     3940none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    39483941
    39493942<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15;
     
    39523945color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration:
    39533946none;text-underline:none'><span style='mso-list:Ignore'>f.<span
    3954 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3947style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39553948style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Clear peaks </span></span><span
    39563949style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3957 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>&#8211; this
    3958 removes all the peaks from the Peak List.<span class=MsoHyperlink><span
     3950color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– this removes
     3951all the peaks from the Peak List.<span class=MsoHyperlink><span
    39593952style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    39603953
     
    39633956style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    39643957normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3965 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3958style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    39663959</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    39673960"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    39723965the Zoom/Pan buttons are not selected on the Plot window. We recommend that you
    39733966begin picking peaks from the right side of the pattern; that way the tool tip
    3974 won&#8217;t be in your way as you select peaks.<span class=MsoHyperlink><span
     3967wont be in your way as you select peaks.<span class=MsoHyperlink><span
    39753968style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
    39763969
     
    39793972style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    39803973normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    3981 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3974style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    39823975</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    39833976"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    39943987style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    39953988none;text-underline:none'><span style='mso-list:Ignore'>4.<span
    3996 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
     3989style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><span
    39973990style='mso-fareast-font-family:"Times New Roman"'>You can change individual
    39983991peak coefficient values. Enter the value then press Enter or Tab or click the
     
    40053998class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    40063999color:windowtext;text-decoration:none;text-underline:none'><span
    4007 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4000style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    40084001</span></span></span></span><![endif]>You can change the refine flags either by
    40094002clicking on the box or by selecting one and then selecting the column (a single
    4010 click on the column heading; column should show in blue). Then type
    4011 &#8216;y&#8217; to set the refine flags or &#8216;n&#8217; to clear the flags. </span><span
    4012 style='mso-bookmark:Index_Peaks'><span class=MsoHyperlink><span
    4013 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    4014 none;text-underline:none'><o:p></o:p></span></span></span></p>
     4003click on the column heading; column should show in blue). Then type ‘y’ to set
     4004the refine flags or ‘n’ to clear the flags. </span><span style='mso-bookmark:
     4005Index_Peaks'><span class=MsoHyperlink><span style='mso-fareast-font-family:
     4006"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    40154007
    40164008<h5 style='margin-left:45.0pt;text-indent:-.25in;mso-list:l11 level1 lfo15'><span
     
    40184010style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    40194011normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span
    4020 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4012style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    40214013</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    40224014"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     
    40424034indexing can proceed. When indexing is completed, this display will show the
    40434035resulting hkl values for every indexed reflection along with the calculated
    4044 d-spacing (&#8216;d-calc&#8217;) for the selected unit cell in </span><a
     4036d-spacing (‘d-calc’) for the selected unit cell in </span><a
    40454037href="#Unit_Cells_List"><span style='mso-fareast-font-family:"Times New Roman";
    40464038color:windowtext;text-decoration:none;text-underline:none'>Unit Cells List</span></a><span
     
    40554047class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    40564048color:windowtext;text-decoration:none;text-underline:none'><span
    4057 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4049style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    40584050</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4059 "Times New Roman"'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217;
    4060 &#8211; <b style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads
    4061 the peak positions &amp; intensities from the </span><a href="#Peak_List"><span
     4051"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
     4052– <b style='mso-bidi-font-weight:normal'>Load/Reload</b> – loads the peak
     4053positions &amp; intensities from the </span><a href="#Peak_List"><span
    40624054style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    40634055none;text-underline:none'>Peak List</span></a><span style='mso-fareast-font-family:
    40644056"Times New Roman"'> to make them available for the indexing routine. The d-obs
    4065 is obtained from Bragg&#8217;s Law after applying the Zero correction shown on
    4066 the </span><a href="#Instrument_Parameters"><span style='mso-fareast-font-family:
    4067 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>Instrument
    4068 Parameters</span></a><span style='mso-fareast-font-family:"Times New Roman"'>
    4069 table to the position shown here.<span class=MsoHyperlink><span
    4070 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     4057is obtained from Bragg’s Law after applying the Zero correction shown on the </span><a
     4058href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman";
     4059color:windowtext;text-decoration:none;text-underline:none'>Instrument Parameters</span></a><span
     4060style='mso-fareast-font-family:"Times New Roman"'> table to the position shown
     4061here.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4062none;text-underline:none'><o:p></o:p></span></span></span></p>
    40714063
    40724064<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l27 level1 lfo16'><![if !supportLists]><span
    40734065class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    40744066color:windowtext;text-decoration:none;text-underline:none'><span
    4075 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4067style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    40764068</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    40774069"Times New Roman"'>You may deselect individual peaks from indexing by
    4078 unchecking the corresponding &#8216;use&#8217; box.<span class=MsoHyperlink><span
     4070unchecking the corresponding ‘use’ box.<span class=MsoHyperlink><span
    40794071style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    40804072
     
    40964088"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    40974089style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4098 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4099 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4100 "Times New Roman"'><!--[if gte mso 9]><xml>
     4090field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4091\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41014092 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41024093</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
    41034094"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41044095style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4105 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4106 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4107 "Times New Roman"'><!--[if gte mso 9]><xml>
     4096field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4097\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41084098 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41094099</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
    41104100"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41114101style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4112 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4113 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4114 "Times New Roman"'><!--[if gte mso 9]><xml>
     4102field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4103\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41154104 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41164105</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
    41174106"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41184107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4119 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4120 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4121 "Times New Roman"'><!--[if gte mso 9]><xml>
     4108field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4109\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41224110 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41234111</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
    41244112"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41254113style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4126 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4127 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4128 "Times New Roman"'><!--[if gte mso 9]><xml>
     4114field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4115\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41294116 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41304117</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
    41314118"Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span
    41324119style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element:
    4133 field-begin'></span><span style='mso-spacerun:yes'>&nbsp;</span>REF
    4134 Index_Peak_List \h </span><![endif]--><span style='mso-fareast-font-family:
    4135 "Times New Roman"'><!--[if gte mso 9]><xml>
     4120field-begin'></span><span style="mso-spacerun:yes"> </span>REF Index_Peak_List
     4121\h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml>
    41364122 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data>
    41374123</xml><![endif]--></span><!--[if supportFields]><span style='mso-fareast-font-family:
     
    41484134class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41494135color:windowtext;text-decoration:none;text-underline:none'><span
    4150 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4136style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    41514137</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    41524138style='mso-fareast-font-family:"Times New Roman"'>Select <span class=SpellE>Bravais</span>
    41534139Lattices</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4154 style='mso-fareast-font-family:"Times New Roman"'> &#8211; the selected are
    4155 tried for indexing the powder pattern. <span class=MsoHyperlink><span
    4156 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4140style='mso-fareast-font-family:"Times New Roman"'> – the selected are tried for
     4141indexing the powder pattern. <span class=MsoHyperlink><span style='color:windowtext;
     4142text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    41574143
    41584144<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo17'><span
     
    41604146class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41614147color:windowtext;text-decoration:none;text-underline:none'><span
    4162 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4148style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    41634149</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    41644150style='mso-fareast-font-family:"Times New Roman"'>Max <span class=SpellE>Nc</span>/Nobs
    41654151</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4166 style='mso-fareast-font-family:"Times New Roman"'>&#8211; this controls the extent
    4167 of the search for the correct indexing. This may need to be increased if an
     4152style='mso-fareast-font-family:"Times New Roman"'>– this controls the extent of
     4153the search for the correct indexing. This may need to be increased if an
    41684154indexing trial terminates too quickly. It rarely needs to be changed.<span
    41694155class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     
    41744160class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41754161color:windowtext;text-decoration:none;text-underline:none'><span
    4176 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    4177 </span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    4178 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Start</span></b></span></span><span
    4179 style='mso-bookmark:Reflection_List'><b style='mso-bidi-font-weight:normal'><span
    4180 style='mso-fareast-font-family:"Times New Roman"'> Volume </span></b></span><span
    4181 style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
     4162style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     4163</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     4164style='mso-fareast-font-family:"Times New Roman"'>Start Volume </span></b></span><span
     4165style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman"'>–
    41824166this sets an initial unit cell volume for the indexing. It rarely needs to be
    41834167changed.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     
    41884172class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    41894173color:windowtext;text-decoration:none;text-underline:none'><span
    4190 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4174style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    41914175</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4192 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> &#8216;Cell
    4193 Index/Refine&#8217; </b>&#8211; <span class=MsoHyperlink><span
    4194 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4176"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> Cell
     4177Index/Refine’ </b>– <span class=MsoHyperlink><span style='color:windowtext;
     4178text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    41954179
    41964180<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     
    41994183style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42004184none;text-underline:none'><span style='mso-list:Ignore'>a.<span
    4201 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4185style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42024186style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Index
    42034187Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4204 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this starts the
    4205 indexing process. Output will appear on the console and a progress bar dialog
    4206 will appear which tracks trial volume. A <b style='mso-bidi-font-weight:normal'>Cancel</b>
     4188style='mso-fareast-font-family:"Times New Roman"'> – this starts the indexing
     4189process. Output will appear on the console and a progress bar dialog will
     4190appear which tracks trial volume. A <b style='mso-bidi-font-weight:normal'>Cancel</b>
    42074191button will terminate indexing; it may need to be pressed more than once to
    42084192fully terminate the indexing process. Console output shows possible solutions
     
    42104194solutions are indicated by high <b style='mso-bidi-font-weight:normal'>M20</b>
    42114195values. <b style='mso-bidi-font-weight:normal'>X20</b> gives number of
    4212 unindexed lines out of the 1<sup>st</sup> 20 lines and <span class=GramE><b
    4213 style='mso-bidi-font-weight:normal'>Nc</b></span> gives total number of
    4214 reflections generated for each solution.<span class=MsoHyperlink><span
    4215 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4196unindexed lines out of the 1<sup>st</sup> 20 lines and <b style='mso-bidi-font-weight:
     4197normal'>Nc</b> gives total number of reflections generated for each solution.<span
     4198class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     4199text-underline:none'><o:p></o:p></span></span></span></span></p>
    42164200
    42174201<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     
    42204204style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42214205none;text-underline:none'><span style='mso-list:Ignore'>b.<span
    4222 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4206style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42234207style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    42244208Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4225 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies selected
     4209style='mso-fareast-font-family:"Times New Roman"'> this copies selected
    42264210solution to the Unit cell values; attention is paid to the Bravais lattice
    42274211shown for the choice and you may select a <b style='mso-bidi-font-weight:normal'>Space
     
    42374221style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42384222none;text-underline:none'><span style='mso-list:Ignore'>c.<span
    4239 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4223style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42404224style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    42414225cell</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4242 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this refines the
    4243 copied lattice parameters and optionally the <b style='mso-bidi-font-weight:
    4244 normal'>Zero offset. </b>The results will be placed in the <b style='mso-bidi-font-weight:
    4245 normal'>Indexing Result</b> table with &#8216;<b style='mso-bidi-font-weight:
    4246 normal'>use&#8217;</b> selected.<span class=MsoHyperlink><span
    4247 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4226style='mso-fareast-font-family:"Times New Roman"'> – this refines the copied
     4227lattice parameters and optionally the <b style='mso-bidi-font-weight:normal'>Zero
     4228offset. </b>The results will be placed in the <b style='mso-bidi-font-weight:
     4229normal'>Indexing Result</b> table with ‘<b style='mso-bidi-font-weight:normal'>use’</b>
     4230selected.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4231none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    42484232
    42494233<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
     
    42524236style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    42534237none;text-underline:none'><span style='mso-list:Ignore'>d.<span
    4254 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
     4238style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></span><![endif]><b
    42554239style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Make
    42564240new phase</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4257 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this creates a new
    4258 phase from the selected unit cell and chosen space group. A dialog box will
    4259 appear asking for a name for this phase. See the new entry under Phases and the
    4260 new lattice parameters will be in the </span></span><a href="#General"><span
     4241style='mso-fareast-font-family:"Times New Roman"'> – this creates a new phase
     4242from the selected unit cell and chosen space group. A dialog box will appear
     4243asking for a name for this phase. See the new entry under Phases and the new
     4244lattice parameters will be in the </span></span><a href="#General"><span
    42614245style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman";
    42624246color:windowtext;text-decoration:none;text-underline:none'>General</span></span><span
     
    42704254class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    42714255color:windowtext;text-decoration:none;text-underline:none'><span
    4272 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4256style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    42734257</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    4274 style='mso-fareast-font-family:"Times New Roman"'>Select another solution
    4275 &#8211; </span></b></span><span style='mso-bookmark:Reflection_List'><span
    4276 style='mso-fareast-font-family:"Times New Roman"'>the plot will show (red
    4277 dashed lines) the<b style='mso-bidi-font-weight:normal'> </b>generated
     4258style='mso-fareast-font-family:"Times New Roman"'>Select another solution – </span></b></span><span
     4259style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman"'>the
     4260plot will show (red dashed lines) the<b style='mso-bidi-font-weight:normal'> </b>generated
    42784261reflection positions for the choice; compare them to the peak positions (blue
    42794262lines) and any unfitted peaks for conformation.<span class=MsoHyperlink><span
     
    42844267class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    42854268color:windowtext;text-decoration:none;text-underline:none'><span
    4286 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4269style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    42874270</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    4288 style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;keep&#8217;
    4289 &#8211;</span></b></span><span style='mso-bookmark:Reflection_List'><span
    4290 style='mso-fareast-font-family:"Times New Roman"'> this preserves this solution
    4291 for a subsequent indexing run; otherwise all solutions are erased before the
    4292 indexing trial begins.<span class=MsoHyperlink><span style='color:windowtext;
    4293 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     4271style='mso-fareast-font-family:"Times New Roman"'>Select ‘keep’ –</span></b></span><span
     4272style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:"Times New Roman"'>
     4273this preserves this solution for a subsequent indexing run; otherwise all
     4274solutions are erased before the indexing trial begins.<span class=MsoHyperlink><span
     4275style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    42944276
    42954277<h4><span style='mso-bookmark:Reflection_List'><span style='mso-fareast-font-family:
     
    43004282<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    43014283window shows the reflections for the selected phase found in this powder data
    4302 set. It is generated by a <span class=SpellE>Rietveld</span> or Pawley
    4303 refinement. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    4304 none;text-underline:none'><o:p></o:p></span></span></span></p>
     4284set. It is generated by a Rietveld or Pawley refinement. <span
     4285class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     4286text-underline:none'><o:p></o:p></span></span></span></p>
    43054287
    43064288<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span
     
    43114293class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    43124294color:windowtext;text-decoration:none;text-underline:none'><span
    4313 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4295style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    43144296</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4315 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'>
    4316 &#8216;Reflection List&#8217; </b>&#8211; <span class=MsoHyperlink><span
    4317 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     4297"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Reflection
     4298List’ </b>– <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4299none;text-underline:none'><o:p></o:p></span></span></span></p>
    43184300
    43194301<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
     
    43214303class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    43224304color:windowtext;text-decoration:none;text-underline:none'><span
    4323 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4305style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    43244306</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4325 "Times New Roman"'>Select phase &#8211; if there is more than one phase; you
    4326 can select another phase; the window title will show which phase is shown. <span
     4307"Times New Roman"'>Select phase – if there is more than one phase; you can
     4308select another phase; the window title will show which phase is shown. <span
    43274309class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    43284310text-underline:none'><o:p></o:p></span></span></span></p>
    43294311
    4330 <h3>Single Crystal Histograms &#8211; HKLF</h3>
     4312<h3>Single Crystal Histograms HKLF</h3>
    43314313
    43324314<h4>Instrument Parameters</h4>
     
    43384320
    43394321<p class=MsoNormal>This controls the display of the single crystal reflections
    4340 on the plot. If available a green ring is shown for F-observed, a blue ring for
    4341 F-calculated and a central disk for <span style='font-family:"Calibri","sans-serif"'>&#916;</span>F
    4342 (green for <span class=GramE>Fo&gt;</span>Fc and red for Fo&lt;Fc).</p>
     4322on the plot. <span class=GramE>If available a green ring is shown for
     4323F-observed, a blue ring for F-calculated and a central disk for <span
     4324style='font-family:Calibri'>Δ</span>F (green for Fo&gt;Fc and red for
     4325Fo&lt;Fc).</span></p>
    43434326
    43444327<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    43464329<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43474330style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    4348 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4331style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43494332style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    4350 the scale</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4351 &#8211; move the slider, the rings will change their radius accordingly.<o:p></o:p></span></p>
     4333the scale</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     4334move the slider, the rings will change their radius accordingly.<o:p></o:p></span></p>
    43524335
    43534336<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43544337style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    4355 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4338style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43564339style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    4357 the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4358 &#8211; select between 100, 010 or 001; plot axes will be labeled accordingly.<o:p></o:p></span></p>
     4340the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     4341select between 100, 010 or 001; plot axes will be labeled accordingly.<o:p></o:p></span></p>
    43594342
    43604343<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43614344style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    4362 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4345style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43634346style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    4364 plot type</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4365 &#8211; the choices are either F or F<sup>2</sup>, </span><span
    4366 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>&#916;</span><span
     4347plot type</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     4348the choices are either F or F<sup>2</sup>, </span><span style='font-family:
     4349Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43674350style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>/</span><span
    4368 class=GramE><span style='font-family:"Calibri","sans-serif";mso-fareast-font-family:
    4369 "Times New Roman"'>&#963;(</span></span><span style='font-family:"Calibri","sans-serif";
    4370 mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span
     4351class=GramE><span style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(</span></span><span
     4352style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span
    43714353style='mso-fareast-font-family:"Times New Roman"'>, </span><span
    4372 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>&#916;</span><span
     4354style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43734355style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>&gt;</span><span
    4374 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>&#963;(F<sup>2</sup>)</span><span
     4356style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
    43754357style='mso-fareast-font-family:"Times New Roman"'> or </span><span
    4376 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>&#916;</span><span
     4358style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span
    43774359style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>&gt;3</span><span
    4378 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>&#963;(F<sup>2</sup>)</span><span
     4360style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span
    43794361style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    43804362
    43814363<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
    43824364style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    4383 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4365style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    43844366style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    4385 layer </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
    4386 move the slider for upper layers for the selected zone.<o:p></o:p></span></p>
     4367layer </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– move
     4368the slider for upper layers for the selected zone.<o:p></o:p></span></p>
    43874369
    43884370<h4><span style='mso-fareast-font-family:"Times New Roman"'>Reflection List</span><span
     
    44154397none;text-underline:none'><o:p></o:p></span></span></span></p>
    44164398
    4417 <h3><span style='mso-fareast-font-family:"Times New Roman"'>2-D Images &#8211;
    4418 IMG<span class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     4399<h3><span style='mso-fareast-font-family:"Times New Roman"'>2-D Images – IMG<span
     4400class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    44194401text-underline:none'><o:p></o:p></span></span></span></h3>
    44204402
     
    44224404
    44234405<p class=MsoNormal>This window shows whatever comment lines found in a
    4424 &#8220;metadata&#8221; file when the image data file was read by GSAS-II. If
    4425 you are lucky, there will be useful information here (e.g. sample name, date
    4426 collected, wavelength used, etc.). If not, this window will be blank. The text
    4427 is read-only.</p>
     4406“metadata” file when the image data file was read by GSAS-II. If you are lucky,
     4407there will be useful information here (e.g. sample name, date collected,
     4408wavelength used, etc.). If not, this window will be blank. The text is
     4409read-only.</p>
    44284410
    44294411<h4>Image Controls<a name="Image_Controls"></a></h4>
     
    44674449class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44684450color:windowtext;text-decoration:none;text-underline:none'><span
    4469 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4451style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    44704452</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    4471 "Times New Roman"'>Menu &#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b>
    4472 &#8211; The compute menu shows computations that are possible for this phase.<span
     4453"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> –
     4454The compute menu shows computations that are possible for this phase.<span
    44734455class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    44744456text-underline:none'><o:p></o:p></span></span></span></p>
     
    44784460class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44794461color:windowtext;text-decoration:none;text-underline:none'><span
    4480 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4462style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    44814463</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    44824464style='mso-fareast-font-family:"Times New Roman"'>Fourier maps</span></b><span
    4483 style='mso-fareast-font-family:"Times New Roman"'> &#8211; compute Fourier maps
     4465style='mso-fareast-font-family:"Times New Roman"'> compute Fourier maps
    44844466according to the controls set at bottom of General page.<span
    44854467class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     
    44904472class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    44914473color:windowtext;text-decoration:none;text-underline:none'><span
    4492 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4474style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    44934475</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    44944476style='mso-fareast-font-family:"Times New Roman"'>Search maps </span></b><span
    4495 style='mso-fareast-font-family:"Times New Roman"'>&#8211; search the computed
    4496 Fourier map. Peaks that are above &#8216;Peak cutoff&#8217; % of the maximum
    4497 will be found in this procedure; they will be printed on the console and will
    4498 be shown in the &#8216;<a name="Map_peaks"></a><a href="gsasII.html"><span
    4499 style='mso-bookmark:Map_peaks'><span style='color:windowtext;text-decoration:
    4500 none;text-underline:none'>Map peaks</span></span></a><span style='mso-bookmark:
    4501 Map_peaks'></span>&#8217; page. This page will immediately be shown and the
    4502 peaks will be shown on the structure drawing for this phase as white 3-D
    4503 crosses.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    4504 none;text-underline:none'><o:p></o:p></span></span></span></p>
     4477style='mso-fareast-font-family:"Times New Roman"'>– search the computed Fourier
     4478map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this
     4479procedure; they will be printed on the console and will be shown in the ‘<a
     4480name="Map_peaks"></a><a href="gsasII.html"><span style='mso-bookmark:Map_peaks'><span
     4481style='color:windowtext;text-decoration:none;text-underline:none'>Map peaks</span></span></a><span
     4482style='mso-bookmark:Map_peaks'></span>’ page. This page will immediately be
     4483shown and the peaks will be shown on the structure drawing for this phase as
     4484white 3-D crosses.<span class=MsoHyperlink><span style='color:windowtext;
     4485text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    45054486
    45064487<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    45084489class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45094490color:windowtext;text-decoration:none;text-underline:none'><span
    4510 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4491style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45114492</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45124493style='mso-fareast-font-family:"Times New Roman"'>Charge flipping </span></b><span
    4513 style='mso-fareast-font-family:"Times New Roman"'>&#8211; This performs a
    4514 charge flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure
    4515 solution using the method of Oszlanyi &amp; Suto (Acta Cryst. A60, 134-141,
    4516 2004). You will need to select a source for the reflection set and perhaps
    4517 select an element for normalization by its form factor, a resolution limit
    4518 (usually 0.5A) and a charge flip threshold (usually 0.1); these are found at
    4519 the bottom of the <b style='mso-bidi-font-weight:normal'>General</b> window. A
    4520 progress bar showing the charge flip residual is shown while the charge flip is
    4521 in operation. When the residual is no longer decreasing (be patient &#8211; it
    4522 doesn&#8217;t necessarily fall continuously), press the <b style='mso-bidi-font-weight:
    4523 normal'>Cancel</b> button to stop the charge flipping. The resulting map will
    4524 be positioned to properly place symmetry operators (NB: depends on the quality
    4525 of the resulting phases), searched for peaks and the display shifts to <b
    4526 style='mso-bidi-font-weight:normal'>Map peaks</b> to show them.<span
    4527 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    4528 text-underline:none'><o:p></o:p></span></span></span></p>
     4494style='mso-fareast-font-family:"Times New Roman"'>– This performs a charge
     4495flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure solution
     4496using the method of Oszlanyi &amp; Suto (Acta Cryst. A60, 134-141, 2004). You
     4497will need to select a source for the reflection set and perhaps select an
     4498element for normalization by its form factor, a resolution limit (usually 0.5A)
     4499and a charge flip threshold (usually 0.1); these are found at the bottom of the
     4500<b style='mso-bidi-font-weight:normal'>General</b> window. A progress bar
     4501showing the charge flip residual is shown while the charge flip is in
     4502operation. When the residual is no longer decreasing (be patient – it doesn’t
     4503necessarily fall continuously), press the <b style='mso-bidi-font-weight:normal'>Cancel</b>
     4504button to stop the charge flipping. The resulting map will be positioned to
     4505properly place symmetry operators (NB: depends on the quality of the resulting
     4506phases), searched for peaks and the display shifts to <b style='mso-bidi-font-weight:
     4507normal'>Map peaks</b> to show them.<span class=MsoHyperlink><span
     4508style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    45294509
    45304510<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    45324512class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45334513color:windowtext;text-decoration:none;text-underline:none'><span
    4534 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4514style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45354515</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45364516style='mso-fareast-font-family:"Times New Roman"'>Clear map </span></b><span
    4537 style='mso-fareast-font-family:"Times New Roman"'>&#8211; This clears any
     4517style='mso-fareast-font-family:"Times New Roman"'> This clears any
    45384518Fourier/charge flip map from memory; the Fourier map controls are also cleared.<span
    45394519class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     
    45434523class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45444524color:windowtext;text-decoration:none;text-underline:none'><span
    4545 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4525style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45464526</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    45474527"Times New Roman"'>The items in the upper part of the General page that can be
     
    45544534class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45554535color:windowtext;text-decoration:none;text-underline:none'><span
    4556 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4536style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45574537</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45584538style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
    4559 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this is the name
    4560 assigned to this phase. It should only be changed when the phase is initialized
    4561 or imported.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     4539style='mso-fareast-font-family:"Times New Roman"'> – this is the name assigned
     4540to this phase. It should only be changed when the phase is initialized or
     4541imported.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    45624542
    45634543<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    45654545class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45664546color:windowtext;text-decoration:none;text-underline:none'><span
    4567 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4547style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45684548</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    4569 style='mso-fareast-font-family:"Times New Roman"'>Phase type &#8211; </span></b><span
    4570 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when
    4571 there are no atoms in the Atoms page for this phase. Select it when the phase is
     4549style='mso-fareast-font-family:"Times New Roman"'>Phase type </span></b><span
     4550style='mso-fareast-font-family:"Times New Roman"'>this can only be set when there
     4551are no atoms in the Atoms page for this phase. Select it when the phase is
    45724552initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    45734553
     
    45764556class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    45774557color:windowtext;text-decoration:none;text-underline:none'><span
    4578 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4558style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    45794559</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    45804560style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
    4581 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this should be set
    4582 when the phase is initialized; it can be changed later. Be careful about the
    4583 impact on Atom site symmetry and multiplicity if you do. GSAS-II will recognize
    4584 any legal space group symbol using the short Hermann-Mauguin forms; put a space
    4585 between the axial fields (e.g. &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;).
    4586 For space groups with a choice of origin (e.g. F d 3 m), GSAS-II always uses
    4587 the 2<sup>nd</sup> setting where the center of inversion is located at the
    4588 origin. The choice of space group will set the available unit cell parameters.<span
    4589 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     4561style='mso-fareast-font-family:"Times New Roman"'> – this should be set when
     4562the phase is initialized; it can be changed later. Be careful about the impact
     4563on Atom site symmetry and multiplicity if you do. GSAS-II will recognize any
     4564legal space group symbol using the short Hermann-Mauguin forms; put a space
     4565between the axial fields (e.g. ‘F d 3 m’ not ‘Fd3m’). For space groups with a
     4566choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting
     4567where the center of inversion is located at the origin. The choice of space
     4568group will set the available unit cell parameters.<span class=MsoHyperlink><span
     4569style='color:windowtext'><o:p></o:p></span></span></span></p>
    45904570
    45914571<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    45924572auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    45934573style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4594 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4574style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    45954575style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    4596 unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4597 &#8211; set this flag to refine the unit cell parameters in a Rietveld or
    4598 Pawley refinement. The actual parameters refined are the symmetry allowed terms
    4599 (A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i style='mso-bidi-font-style:
    4600 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4601 "Times New Roman"'><br>
     4576unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     4577set this flag to refine the unit cell parameters in a Rietveld or Pawley
     4578refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>)
     4579in the expression</span><i style='mso-bidi-font-style:normal'><span
     4580style='font-family:"Cambria Math";mso-fareast-font-family:"Times New Roman"'><br>
    46024581</span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
    4603     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     4582    style='font-family:"Cambria Math";mso-ascii-font-family:"Cambria Math";
    46044583    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46054584    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4606     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4607     "Times New Roman"'><m:r>d</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
    4608     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4609     "Times New Roman"'><m:r>*2</m:r></span></i></m:sup></m:sSup><i
    4610   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4611   mso-fareast-font-family:"Times New Roman"'><m:r>=</m:r></span></i><m:sSub><m:sSubPr><span
    4612     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46134592    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46144593    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4615     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4616     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4617     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4618     "Times New Roman"'><m:r>0</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4619     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46204599    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46214600    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4622     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4623     "Times New Roman"'><m:r>h</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
    4624     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4625     "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
    4626   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4627   mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
    4628     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46294608    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46304609    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4631     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4632     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4633     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4634     "Times New Roman"'><m:r>1</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4635     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46364615    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46374616    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4638     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4639     "Times New Roman"'><m:r>k</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
    4640     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4641     "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
    4642   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4643   mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
    4644     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46454624    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46464625    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4647     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4648     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4649     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4650     "Times New Roman"'><m:r>2</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
    4651     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46524631    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46534632    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
    4654     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4655     "Times New Roman"'><m:r>l</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
    4656     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4657     "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
    4658   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4659   mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
    4660     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46614640    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46624641    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4663     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4664     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4665     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4666     "Times New Roman"'><m:r>3</m:r></span></i></m:sub></m:sSub><i
    4667   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4668   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
    4669     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46704649    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46714650    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4672     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4673     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4674     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4675     "Times New Roman"'><m:r>4</m:r></span></i></m:sub></m:sSub><i
    4676   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4677   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
    4678     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
     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";
    46794658    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
    46804659    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
    4681     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4682     "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
    4683     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
    4684     "Times New Roman"'><m:r>5</m:r></span></i></m:sub></m:sSub><i
    4685   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
    4686   mso-fareast-font-family:"Times New Roman"'><m:r>kl</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
    4687 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
    4688 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4689 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4690  id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'>
    4691  <v:imagedata src="gsasII_files/image003.png" o:title="" chromakey="white"/>
    4692 </v:shape><![endif]--><![if !vml]><img width=335 height=19
    4693 src="gsasII_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     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
     4666style='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;
     4668mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><img width=254 height=16
     4669id="_x0000_i1025" src="gsasII_files/image002.png"></span><![endif]></p>
    46944670
    46954671<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    46974673class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    46984674color:windowtext;text-decoration:none;text-underline:none'><span
    4699 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4675style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47004676</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    47014677normal'><span style='mso-fareast-font-family:"Times New Roman"'>a</span></b></span><b
    47024678style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>,
    47034679b, c, alpha, beta, gamma</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4704 &#8211; lattice parameters; only those permitted by the space group are shown.
    4705 The <span class=GramE>volume<span style='mso-spacerun:yes'>&nbsp; </span>is</span>
    4706 computed from the values entered.</span><span class=MsoHyperlink><span
    4707 style='color:windowtext'><o:p></o:p></span></span></p>
     4680– lattice parameters; only those permitted by the space group are shown. The <span
     4681class=GramE>volume<span style="mso-spacerun:yes">  </span>is</span> computed
     4682from the values entered.</span><span class=MsoHyperlink><span style='color:
     4683windowtext'><o:p></o:p></span></span></p>
    47084684
    47094685<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo20'><![if !supportLists]><span
    47104686class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47114687color:windowtext;text-decoration:none;text-underline:none'><span
    4712 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4688style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47134689</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47144690"Times New Roman"'>If there are entries in the Atoms page then the Elements
     
    47224698class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47234699color:windowtext;text-decoration:none;text-underline:none'><span
    4724 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4700style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47254701</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47264702"Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span
     
    47314707class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47324708color:windowtext;text-decoration:none;text-underline:none'><span
    4733 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4709style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47344710</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47354711style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span
    4736 style='mso-fareast-font-family:"Times New Roman"'> &#8211; This must be chosen
    4737 to perform a Pawley refinement as opposed to a Rietveld refinement for this
    4738 phase. <b style='mso-bidi-font-weight:normal'>NB:</b> you probably should clear
    4739 the <b style='mso-bidi-font-weight:normal'>Histogram scale factor</b>
    4740 refinement flag (found in <b style='mso-bidi-font-weight:normal'>Sample
    4741 parameters</b> for the powder data set) as it cannot be refined simultaneously
    4742 with the Pawley reflection intensities.<span class=MsoHyperlink><span
    4743 style='color:windowtext'><o:p></o:p></span></span></span></p>
     4712style='mso-fareast-font-family:"Times New Roman"'> – This must be chosen to
     4713perform a Pawley refinement as opposed to a Rietveld refinement for this phase.
     4714<b style='mso-bidi-font-weight:normal'>NB:</b> you probably should clear the <b
     4715style='mso-bidi-font-weight:normal'>Histogram scale factor</b> refinement flag
     4716(found in <b style='mso-bidi-font-weight:normal'>Sample parameters</b> for the
     4717powder data set) as it cannot be refined simultaneously with the Pawley
     4718reflection intensities.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    47444719
    47454720<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    47474722class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47484723color:windowtext;text-decoration:none;text-underline:none'><span
    4749 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4724style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47504725</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47514726style='mso-fareast-font-family:"Times New Roman"'>Pawley <span class=SpellE>dmin</span></span></b><span
    4752 style='mso-fareast-font-family:"Times New Roman"'> &#8211; This is the minimum
     4727style='mso-fareast-font-family:"Times New Roman"'> This is the minimum
    47534728d-spacing to be used in a Pawley refinement. <b style='mso-bidi-font-weight:
    47544729normal'>NB:</b> be sure to set this to match the minimum d-spacing indicated by
     
    47604735class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47614736color:windowtext;text-decoration:none;text-underline:none'><span
    4762 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4737style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47634738</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47644739style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
    4765 style='mso-fareast-font-family:"Times New Roman"'> &#8211; This is the weight
    4766 for a penalty function applied during a Pawley refinement on resulting negative
     4740style='mso-fareast-font-family:"Times New Roman"'> – This is the weight for a
     4741penalty function applied during a Pawley refinement on resulting negative
    47674742intensities. Use with caution; initially try very small values (e.g. .01). A
    47684743value of zero means no penalty is applied.<span class=MsoHyperlink><span
     
    47724747class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47734748color:windowtext;text-decoration:none;text-underline:none'><span
    4774 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4749style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47754750</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47764751"Times New Roman"'>Fourier map controls are shown next on the General page. A
     
    47844759class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47854760color:windowtext;text-decoration:none;text-underline:none'><span
    4786 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4761style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47874762</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    47884763"Times New Roman"'>Charge flip controls are below the Fourier map controls.<span
     
    47944769class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    47954770color:windowtext;text-decoration:none;text-underline:none'><span
    4796 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4771style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    47974772</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    47984773style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span
    4799 style='mso-fareast-font-family:"Times New Roman"'> &#8211; This is the source
    4800 of structure factors to be used in a charge flip calculation. These may be
    4801 either a single crystal data set, or structure factors extracted from a powder
    4802 pattern via a Pawley refinement or a <span class=SpellE>Rietveld</span>
    4803 refinement.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    4804 none;text-underline:none'><o:p></o:p></span></span></span></p>
     4774style='mso-fareast-font-family:"Times New Roman"'> – This is the source of
     4775structure factors to be used in a charge flip calculation. These may be either
     4776a single crystal data set, or structure factors extracted from a powder pattern
     4777via a Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span
     4778style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    48054779
    48064780<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    48084782class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48094783color:windowtext;text-decoration:none;text-underline:none'><span
    4810 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4784style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    48114785</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    48124786style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span
    4813 style='mso-fareast-font-family:"Times New Roman"'>&#8211; This is an element
    4814 form factor chosen to normalize the structure factors before charge flipping. <b
     4787style='mso-fareast-font-family:"Times New Roman"'>– This is an element form
     4788factor chosen to normalize the structure factors before charge flipping. <b
    48154789style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from
    48164790the lower right of the Periodic Table display shown when this is selected.<span
     
    48224796class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48234797color:windowtext;text-decoration:none;text-underline:none'><span
    4824 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4798style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    48254799</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    48264800style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span
    4827 style='mso-fareast-font-family:"Times New Roman"'>&#8211; This is the
    4828 resolution of the charge flip map; default is 0.5A. The set of reflections is
    4829 expanded to a full sphere and zero filled to this resolution limit; this suite
    4830 of reflections is then used for charge flipping.<span class=MsoHyperlink><span
     4801style='mso-fareast-font-family:"Times New Roman"'>– This is the resolution of
     4802the charge flip map; default is 0.5A. The set of reflections is expanded to a
     4803full sphere and zero filled to this resolution limit; this suite of reflections
     4804is then used for charge flipping.<span class=MsoHyperlink><span
    48314805style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    48324806
     
    48344808auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48354809style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    4836 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4810style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48374811class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    4838 "Times New Roman"'>k-Factor</span></b></span><span style='mso-fareast-font-family:
    4839 "Times New Roman"'> &#8211; This is the threshold on the density map, all
    4840 densities below this are charge flipped.</span></p>
     4812"Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span
     4813style='mso-fareast-font-family:"Times New Roman"'>-Factor</span></b><span
     4814style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on
     4815the density map, all densities below this are charge flipped.</span></p>
    48414816
    48424817<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    48434818auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48444819style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    4845 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4820style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48464821class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    4847 "Times New Roman"'>k-Max</span></b></span><span style='mso-fareast-font-family:
    4848 "Times New Roman"'> &#8211; This is an upper threshold on the density may; all
    4849 densities above this are charge flipped. In this way the &#8220;uranium
    4850 solution&#8221; problem is avoided. Use k-Max = 10-12 for equal atom problems
    4851 and larger for heavy atom ones.<o:p></o:p></span></p>
     4822"Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span
     4823style='mso-fareast-font-family:"Times New Roman"'>-Max</span></b><span
     4824style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold
     4825on the density may; all densities above this are charge flipped. In this way
     4826the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom
     4827problems and larger for heavy atom ones.<o:p></o:p></span></p>
    48524828
    48534829<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo20'><![if !supportLists]><span
    48544830style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    4855 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     4831style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48564832style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated
    48574833Annealing controls are at the bottom of the window. (Future capability &amp;
     
    48614837auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span
    48624838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    4863 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     4839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    48644840style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
    4865 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4866 &#8211; This is the source of structure factors to be used in a charge flip
     4841set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     4842This is the source of structure factors to be used in a charge flip
    48674843calculation. These may be either a single crystal data set, or structure
    4868 factors extracted from a powder pattern via a Pawley refinement or a <span
    4869 class=SpellE>Rietveld</span> refinement.<o:p></o:p></span></p>
     4844factors extracted from a powder pattern via a Pawley refinement or a Rietveld
     4845refinement.<o:p></o:p></span></p>
    48704846
    48714847<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    48734849class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48744850color:windowtext;text-decoration:none;text-underline:none'><span
    4875 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4851style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    48764852</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    4877 normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min</span></b></span><b
    4878 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>
     4853normal'><span style='mso-fareast-font-family:"Times New Roman"'>d</span></b></span><b
     4854style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>-min
    48794855</span></b><span style='mso-fareast-font-family:"Times New Roman"'>- This
    48804856restricts the set of reflections to be used in the MC/SA run.</span><span
     
    48864862class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48874863color:windowtext;text-decoration:none;text-underline:none'><span
    4888 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4864style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    48894865</span></span></span></span><![endif]><span class=MsoHyperlink><b
    48904866style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
    48914867color:windowtext;text-decoration:none;text-underline:none'>MC/SA algorithm</span></b></span><span
    48924868class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    4893 color:windowtext;text-decoration:none;text-underline:none'> &#8211; This selects
    4894 the type of jump to be used for each MC/SA trial.<o:p></o:p></span></span></p>
     4869color:windowtext;text-decoration:none;text-underline:none'> – This selects the
     4870type of jump to be used for each MC/SA trial.<o:p></o:p></span></span></p>
    48954871
    48964872<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    48984874class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    48994875color:windowtext;text-decoration:none;text-underline:none'><span
    4900 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4876style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49014877</span></span></span></span><![endif]><span class=MsoHyperlink><b
    49024878style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
    49034879color:windowtext;text-decoration:none;text-underline:none'>Annealing schedule</span></b></span><span
    49044880class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    4905 color:windowtext;text-decoration:none;text-underline:none'> &#8211; This
    4906 selects the beginning MC/SA &#8220;temperature&#8221;, final
    4907 &#8220;temperature&#8221;, slope and number of trials at each step.<o:p></o:p></span></span></p>
     4881color:windowtext;text-decoration:none;text-underline:none'> – This selects the
     4882beginning MC/SA “temperature”, final “temperature”, slope and number of trials
     4883at each step.<o:p></o:p></span></span></p>
    49084884
    49094885<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    49114887class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49124888color:windowtext;text-decoration:none;text-underline:none'><span
    4913 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4889style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49144890</span></span></span></span><![endif]><span class=MsoHyperlink><b
    49154891style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
    49164892color:windowtext;text-decoration:none;text-underline:none'>A-jump &amp; B-jump</span></b></span><span
    49174893class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    4918 color:windowtext;text-decoration:none;text-underline:none'> &#8211; If the
    4919 &#8220;Tremayne&#8221; algorithm is chosen these determine the jump components
    4920 for each trial.<o:p></o:p></span></span></p>
     4894color:windowtext;text-decoration:none;text-underline:none'> – If the “Tremayne”
     4895algorithm is chosen these determine the jump components for each trial.<o:p></o:p></span></span></p>
    49214896
    49224897<h4><a name=Data></a><u><span style='mso-fareast-font-family:"Times New Roman"'>Data
     
    49244899
    49254900<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><i
    4926 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
     4901style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";
    49274902mso-fareast-font-family:"Times New Roman"'><br style='mso-special-character:
    49284903line-break'>
     
    49324907
    49334908<h4><a name=Atoms></a><u>Atoms</u><span class=MsoHyperlink><span
    4934 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
     4909style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:
    49354910"Times New Roman";color:#4F4FFF;font-style:normal;text-decoration:none;
    49364911text-underline:none'><o:p></o:p></span></span></h4>
     
    49484923class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49494924color:windowtext;text-decoration:none;text-underline:none'><span
    4950 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4925style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49514926</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Atom</b><b
    49524927style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>
     
    49604935class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49614936color:windowtext;text-decoration:none;text-underline:none'><span
    4962 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4937style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49634938</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49644939style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span
    4965 style='mso-fareast-font-family:"Times New Roman"'> &#8211; on a row number
    4966 selects the atom.<span class=MsoHyperlink><span style='color:windowtext;
    4967 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     4940style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
     4941the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4942none;text-underline:none'><o:p></o:p></span></span></span></p>
    49684943
    49694944<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    49714946class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49724947color:windowtext;text-decoration:none;text-underline:none'><span
    4973 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4948style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49744949</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49754950style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
    4976 style='mso-fareast-font-family:"Times New Roman"'> &#8211; on a row number
    4977 selects all atoms from last selection to the selected row (or top is none
    4978 previously selected).<span class=MsoHyperlink><span style='color:windowtext;
    4979 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     4951style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
     4952all atoms from last selection to the selected row (or top is none previously
     4953selected).<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     4954none;text-underline:none'><o:p></o:p></span></span></span></p>
    49804955
    49814956<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    49834958class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49844959color:windowtext;text-decoration:none;text-underline:none'><span
    4985 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4960style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49864961</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49874962style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
    4988 style='mso-fareast-font-family:"Times New Roman"'> &#8211; on a row number
     4963style='mso-fareast-font-family:"Times New Roman"'> on a row number
    49894964selects/deselects the atom.<span class=MsoHyperlink><span style='color:windowtext;
    49904965text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     
    49944969class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    49954970color:windowtext;text-decoration:none;text-underline:none'><span
    4996 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4971style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    49974972</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    49984973style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
    4999 style='mso-fareast-font-family:"Times New Roman"'> &#8211; on a row number
    5000 selects that atom for moving; the status line at bottom of window will show
    5001 name of atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b>
    5002 again to select a target row for this atom; insertion will be before this row
    5003 and the table will be updated to show the change. NB: the <b style='mso-bidi-font-weight:
     4974style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
     4975that atom for moving; the status line at bottom of window will show name of
     4976atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
     4977select a target row for this atom; insertion will be before this row and the
     4978table will be updated to show the change. NB: the <b style='mso-bidi-font-weight:
    50044979normal'>Draw Atoms</b> list is not updated by this change.<span
    50054980class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     
    50094984class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50104985color:windowtext;text-decoration:none;text-underline:none'><span
    5011 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4986style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50124987</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    50134988left click a Type column heading</b>: a dialog box is shown that allows you to
     
    50194994class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50204995color:windowtext;text-decoration:none;text-underline:none'><span
    5021 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     4996style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50224997</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    50234998click a refine or I/A column heading</b><span style='mso-fareast-font-family:
     
    50295004class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50305005color:windowtext;text-decoration:none;text-underline:none'><span
    5031 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5006style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50325007</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50335008style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span
    5034 style='mso-fareast-font-family:"Times New Roman"'> &#8211; These are controlled
    5035 by the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
     5009style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by
     5010the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
    50365011style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b style='mso-bidi-font-weight:
    50375012normal'>Ctrl</b> allow selection of multiple cells but no use is made of them).
    5038 An individual data item can be cup/pasted anywhere including from/to another
    5039 document. Bad entries are rejected. If any entry is changed, press <b
    5040 style='mso-bidi-font-weight:normal'>Enter</b> key or select another atom entry
    5041 to apply the change.<span class=MsoHyperlink><span style='color:windowtext;
    5042 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     5013An individual data item can be cup/pasted anywhere including from/to another document.
     5014Bad entries are rejected. If any entry is changed, press <b style='mso-bidi-font-weight:
     5015normal'>Enter</b> key or select another atom entry to apply the change.<span
     5016class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     5017text-underline:none'><o:p></o:p></span></span></span></p>
    50435018
    50445019<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    50465021class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50475022color:windowtext;text-decoration:none;text-underline:none'><span
    5048 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5023style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50495024</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50505025style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
    5051 style='mso-fareast-font-family:"Times New Roman"'> &#8211; can change to any
    5052 text string. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     5026style='mso-fareast-font-family:"Times New Roman"'> – can change to any text
     5027string. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    50535028none;text-underline:none'><o:p></o:p></span></span></span></p>
    50545029
     
    50575032class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50585033color:windowtext;text-decoration:none;text-underline:none'><span
    5059 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5034style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50605035</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    50615036style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
    5062 style='mso-fareast-font-family:"Times New Roman"'> &#8211; causes a popup
    5063 display of the Periodic Table of the elements; select the element/valence
    5064 desired; the atom will be renamed as well.<span class=MsoHyperlink><span
    5065 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     5037style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of
     5038the Periodic Table of the elements; select the element/valence desired; the
     5039atom will be renamed as well.<span class=MsoHyperlink><span style='color:windowtext;
     5040text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    50665041
    50675042<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    50695044class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50705045color:windowtext;text-decoration:none;text-underline:none'><span
    5071 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5046style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50725047</span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
    50735048normal'><span style='mso-fareast-font-family:"Times New Roman"'>refine</span></b></span><span
    5074 style='mso-fareast-font-family:"Times New Roman"'> &#8211; shows a pulldown of
     5049style='mso-fareast-font-family:"Times New Roman"'> shows a pulldown of
    50755050allowed refinement flag choices to be shown; select one (top entry is blank for
    50765051no refinement).<span class=MsoHyperlink><span style='color:windowtext;
     
    50815056class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50825057color:windowtext;text-decoration:none;text-underline:none'><span
    5083 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5058style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50845059</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
    5085 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x,</span></b></span><b
    5086 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>y,z</span></b></span><span
    5087 style='mso-fareast-font-family:"Times New Roman"'> &#8211; change atom
    5088 coordinate. Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
     5060style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x</span></b></span><b
     5061style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>,y,z</span></b></span><span
     5062style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate.
     5063Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
    50895064style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    50905065
     
    50935068class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    50945069color:windowtext;text-decoration:none;text-underline:none'><span
    5095 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5070style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    50965071</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
    5097 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,</span></b></span><b
    5098 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Uiso,Uij</span></b></span><span
    5099 style='mso-fareast-font-family:"Times New Roman"'> &#8211; change these values;
     5072style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso,Uij</span></b></span></span><span
     5073style='mso-fareast-font-family:"Times New Roman"'> – change these values;
    51005074numeric entry only.<span class=MsoHyperlink><span style='color:windowtext;
    51015075text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     
    51055079class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    51065080color:windowtext;text-decoration:none;text-underline:none'><span
    5107 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5081style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    51085082</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    51095083style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
    5110 style='mso-fareast-font-family:"Times New Roman"'> &#8211; select one of <span
     5084style='mso-fareast-font-family:"Times New Roman"'> select one of <span
    51115085class=GramE><b style='mso-bidi-font-weight:normal'>I</b>(</span><span
    51125086class=SpellE>sotropic</span>) or <b style='mso-bidi-font-weight:normal'>A</b>(<span
     
    51205094name=Texture></a><a name="Draw_Options"></a><![if !supportLists]><span
    51215095style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    5122 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    5123 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
    5124 shows operations that can be performed on your selected atoms. You must select
    5125 one or more atoms before using many of the menu items.</p>
     5096style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5097‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
     5098operations that can be performed on your selected atoms. You must select one or
     5099more atoms before using many of the menu items.</p>
    51265100
    51275101<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51285102auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51295103style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5130 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5131 style='mso-bidi-font-weight:normal'>Append atom</b> &#8211; add an H atom
    5132 (name= Unk) at 0<span class=GramE>,0,0</span> to the end of the atom table, it
    5133 is also drawn as an H atom in the structure plot.</p>
     5104style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5105style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= Unk)
     5106at 0,0,0 to the end of the atom table, it is also drawn as an H atom in the
     5107structure plot.</p>
    51345108
    51355109<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51365110auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51375111style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5138 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5139 style='mso-bidi-font-weight:normal'>Append view point</b> &#8211; add an H atom
     5112style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5113style='mso-bidi-font-weight:normal'>Append view point</b> add an H atom
    51405114(name= Unk) to the end of the atom table with coordinates matching the location
    51415115of the view point, it is drawn as an H atom in the structure plot</p>
     
    51445118auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51455119style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5146 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5147 style='mso-bidi-font-weight:normal'>Insert atom</b> &#8211; insert an H atom
    5148 (name= Unk) at 0<span class=GramE>,0,0</span> before the selected atom, it is
    5149 also drawn as an H atom in the structure plot.</p>
     5120style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5121style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name=
     5122Unk) at 0,0,0 before the selected atom, it is also drawn as an H atom in the
     5123structure plot.</p>
    51505124
    51515125<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51525126auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51535127style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    5154 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5155 style='mso-bidi-font-weight:normal'>Insert view point</b> &#8211; insert an H
    5156 atom (name= Unk) before the selected atom with coordinates matching the
    5157 location of the view point, it is also drawn as an H atom in the structure
    5158 plot.</p>
     5128style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5129style='mso-bidi-font-weight:normal'>Insert view point</b> – insert an H atom
     5130(name= Unk) before the selected atom with coordinates matching the location of
     5131the view point, it is also drawn as an H atom in the structure plot.</p>
    51595132
    51605133<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51615134auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51625135style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    5163 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5164 style='mso-bidi-font-weight:normal'>Delete atom</b> &#8211; selected atoms will
    5165 be deleted from the atom <span class=GramE>list,</span> they should also vanish
    5166 from the structure drawing.</p>
     5136style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5137style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be
     5138deleted from the atom <span class=GramE>list,</span> they should also vanish from
     5139the structure drawing.</p>
    51675140
    51685141<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    51695142auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51705143style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    5171 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5172 style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> &#8211; A popup
     5144style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5145style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> A popup
    51735146dialog box appears; select refinement flags to apply to all selected atoms.</p>
    51745147
     
    51765149auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51775150style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<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'>Modify atom parameters</b> &#8211; A popup
    5180 dialog box appears with a list of atom parameter names; select one to apply to
    5181 all atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected
    5182 atoms according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup>
    5183 atom in list in row &#8216;0&#8217;). <b style='mso-bidi-font-weight:normal'>Type</b>
    5184 will give periodic table popup; selected element valence will be used for all
    5185 selected atoms and atoms names will be changed. <b style='mso-bidi-font-weight:
    5186 normal'>I/A</b> will give popup with choices to be used for all selected atoms.
    5187 <b style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to
    5188 be applied to the parameter for all selected atoms. <span class=SpellE><b
     5151style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5152style='mso-bidi-font-weight:normal'>Modify atom parameters</b> – A popup dialog
     5153box 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
     5155according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup> atom
     5156in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will give
     5157periodic table popup; selected element valence will be used for all selected
     5158atoms and atoms names will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b>
     5159will give popup with choices to be used for all selected atoms. <b
     5160style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to be
     5161applied to the parameter for all selected atoms. <span class=SpellE><b
    51895162style='mso-bidi-font-weight:normal'>Uiso</b></span> and <span class=SpellE><b
    51905163style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new
     
    51945167auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    51955168style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    5196 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5197 style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; A popup dialog
    5198 box appears; select space group operator/unit cell translation to apply to the
     5169style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5170style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box
     5171appears; select space group operator/unit cell translation to apply to the
    51995172selected atoms. You can optionally force the result to be within the unit cell
    52005173and optionally generate a new set of atom positions.</p>
     
    52035176auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    52045177style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    5205 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5206 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Reload
    5207 draw atoms</b> &#8211; </p>
     5178style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5179style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – </p>
    52085180
    52095181<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo21'><![if !supportLists]><span
    52105182style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    5211 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
    5212 style='mso-bidi-font-weight:normal'> &#8216;Compute&#8217; &#8211; </b></p>
     5183style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
     5184style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p>
    52135185
    52145186<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    52155187text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span
    52165188style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5217 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5218 style='mso-bidi-font-weight:normal'>Distances &amp; Angles &#8211; </b>compute
     5189style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5190style='mso-bidi-font-weight:normal'>Distances &amp; Angles </b>compute
    52195191distances and angles with esds (if possible) for selected atoms. A popup dialog
    52205192box will appear with distance angle controls. NB: if atoms have been added or
     
    52435215<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52445216style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    5245 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5246 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select
    5247 individual atoms by a left click of the mouse when pointed at the left most
    5248 column (atom numbers) of the atom display; hold down the Ctrl key to add to
    5249 your selection; a previously selected atom will be deselected; hold down Shift
    5250 key to select from last in list selected to current selection. A selected atom
    5251 will be highlighted (in grey) and the atoms will be shown in green on the plot.
     5217style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5218style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select individual
     5219atoms by a left click of the mouse when pointed at the left most column (atom
     5220numbers) of the atom display; hold down the Ctrl key to add to your selection;
     5221a previously selected atom will be deselected; hold down Shift key to select
     5222from last in list selected to current selection. A selected atom will be
     5223highlighted (in grey) and the atoms will be shown in green on the plot.
    52525224Selection without the Ctrl key will clear previous selections. A double left
    52535225click in the (empty) upper left box will select or deselect all atoms.</p>
     
    52555227<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52565228style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    5257 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5229style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52585230style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an
    52595231atom by a left click of the mouse while holding down the Shift key and pointed
    5260 at the center of the displayed atom, it will turn green if successful and the
    5261 corresponding entry in the table will be highlighted (in grey); any previous
    5262 selections will be cleared. To add to .your selection use the right mouse
    5263 button (Shift down); if a previously selection is reselected it is removed from
    5264 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of
    5265 atoms that are hiding behind the one you are trying to select, they may be
    5266 selected inadvertently. You can rotate the structure anytime during the
    5267 selection process.</p>
     5232at the center of the displayed atom, it will turn green if successful and the corresponding
     5233entry in the table will be highlighted (in grey); any previous selections will
     5234be cleared. To add to .your selection use the right mouse button (Shift down);
     5235if a previously selection is reselected it is removed from the selection list. <b
     5236style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding
     5237behind the one you are trying to select, they may be selected inadvertently.
     5238You can rotate the structure anytime during the selection process.</p>
    52685239
    52695240<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52705241style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    5271 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5242style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52725243style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op
    52735244column heading</b>: a dialog box is shown that allows you to select all atoms
     
    52775248<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52785249style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    5279 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5250style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    52805251style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color
    52815252column</b>: a dialog box is shown that allows you to select a rendering option
    52825253for all the atoms. For Color a color choice dialog is displayed that covers the
    52835254entire color spectrum. Choose a color by any of the means available, press the
    5284 &#8220;Add to Custom Colors&#8221;, select that color in the Custom colors
    5285 display and then press OK. <b style='mso-bidi-font-weight:normal'>NB</b>:
    5286 selecting Color will make all atoms have the same color and for Style
    5287 &#8220;blank&#8221; means the atoms aren&#8217;t rendered and thus the plot
    5288 will not show any atoms or bonds!</p>
     5255“Add to Custom Colors”, select that color in the Custom colors display and then
     5256press OK. <b style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will
     5257make all atoms have the same color and for Style “blank” means the atoms aren’t
     5258rendered and thus the plot will not show any atoms or bonds!</p>
    52895259
    52905260<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    52915261style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    5292 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    5293 &#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
    5294 shows operations that can be performed on your selected atoms. You must select
    5295 one or more atoms before using any of the menu items.</p>
     5262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5263‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
     5264operations that can be performed on your selected atoms. You must select one or
     5265more atoms before using any of the menu items.</p>
    52965266
    52975267<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    52985268auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    52995269style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5300 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5301 style='mso-bidi-font-weight:normal'>Atom style</b> &#8211; select the rendering
    5302 style for the selected atoms</p>
     5270style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5271style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style
     5272for the selected atoms</p>
    53035273
    53045274<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53055275auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53065276style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5307 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5308 style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
    5309 be shown as a label for each atom in selection. The choices are: none, type,
    5310 name or number.</p>
     5277style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5278style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be
     5279shown as a label for each atom in selection. The choices are: none, type, name
     5280or number.</p>
    53115281
    53125282<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53135283auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53145284style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5315 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5316 style='mso-bidi-font-weight:normal'>Atom color</b> &#8211; select the color for
    5317 the atom; a color choice dialog is displayed that covers the entire color
    5318 spectrum. Choose a color by any of the means available, press the &#8220;Add to
    5319 Custom Colors&#8221;, select that color in the Custom colors display and then
    5320 press OK.</p>
     5285style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5286style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the
     5287atom; a color choice dialog is displayed that covers the entire color spectrum.
     5288Choose a color by any of the means available, press the “Add to Custom Colors”,
     5289select that color in the Custom colors display and then press OK.</p>
    53215290
    53225291<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53235292auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53245293style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    5325 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5326 style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
    5327 atom color back to their defaults for the selected atoms.</p>
     5294style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5295style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom
     5296color back to their defaults for the selected atoms.</p>
    53285297
    53295298<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53305299auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53315300style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    5332 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5333 style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
    5334 view point to the first atom in the selection.</p>
     5301style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5302style='mso-bidi-font-weight:normal'>View point</b> – position the plot view
     5303point to the first atom in the selection.</p>
    53355304
    53365305<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53375306auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53385307style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    5339 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5340 style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
    5341 atoms, new ones are added to the bottom of the list after applying your choice
    5342 of symmetry operator and unit cell translation selected via a dialog display.
     5308style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5309style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms,
     5310new ones are added to the bottom of the list after applying your choice of
     5311symmetry operator and unit cell translation selected via a dialog display.
    53435312Duplicate atom positions are not retained. Any anisotropic thermal displacement
    53445313parameters (Uij) will be transformed as appropriate.</p>
     
    53475316auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53485317style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    5349 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5350 style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; apply a
    5351 symmetry operator and unit cell translation to the set of selected atoms; they
    5352 will be changed in place. Any anisotropic thermal displacement parameters (Uij)
    5353 will be transformed as appropriate.</p>
     5318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5319style='mso-bidi-font-weight:normal'>Transform atoms</b> – apply a symmetry
     5320operator and unit cell translation to the set of selected atoms; they will be
     5321changed in place. Any anisotropic thermal displacement parameters (Uij) will be
     5322transformed as appropriate.</p>
    53545323
    53555324<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53565325auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53575326style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    5358 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5359 style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> &#8211; using the atoms
     5327style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5328style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> using the atoms
    53605329currently in the draw atom table, find all atoms that belong in the
    53615330coordination sphere around the selected atoms via unit cell translations. NB:
     
    53655334auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53665335style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    5367 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5368 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
    5369 cell</b> - using the atoms currently selected from the draw atom table, find
    5370 all atoms that fall inside or on the edge/surface/corners of the unit cell.
    5371 This operation is frequently performed before Fill CN-sphere.</p>
     5336style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5337style='mso-bidi-font-weight:normal'>Fill unit cell</b> - using the atoms
     5338currently selected from the draw atom table, find all atoms that fall inside or
     5339on the edge/surface/corners of the unit cell. This operation is frequently
     5340performed before Fill CN-sphere.</p>
    53725341
    53735342<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53745343auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span
    53755344style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    5376 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5377 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    5378 atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
    5379 the Atoms table. You should do this operation after any changes in the Atoms
    5380 table, e.g. by a structure refinement.</p>
     5345style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5346style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw
     5347atom table; it is then refilled from the Atoms table. You should do this
     5348operation after any changes in the Atoms table, e.g. by a structure refinement.</p>
    53815349
    53825350<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
    53835351style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    5384 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    5385 &#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b> - The compute
    5386 menu gives a choice of geometric calculations to be performed with the selected
    5387 atoms. You must select the appropriate number of atoms for these to work and
    5388 the computation is done for the atoms in selection order.</p>
     5352style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5353‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a
     5354choice of geometric calculations to be performed with the selected atoms. You
     5355must select the appropriate number of atoms for these to work and the
     5356computation is done for the atoms in selection order.</p>
    53895357
    53905358<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53915359auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    53925360style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5393 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5394 style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates distance
    5395 from view point to all selected draw atoms; result is given on the console
    5396 window.</p>
     5361style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5362style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates
     5363distance from view point to all selected draw atoms; result is given on the
     5364console window.</p>
    53975365
    53985366<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    53995367auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    54005368style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5401 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5369style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    54025370style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight:
    5403 normal'>Tors. </b>&#8211; when 2-4 atoms are selected, a distance, angle or
    5404 torsion angle will be found for them. The angles are computed for the atoms in
    5405 their selection order. The torsion angle is a right hand angle about the A2-A3
    5406 vector for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation
    5407 is given for the calculated value if a current variance-covariance matrix is
    5408 available. The result is shown on the console window; it may be cut &amp;
    5409 pasted to another application (e.g. Microsoft Word).</p>
     5371normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion
     5372angle will be found for them. The angles are computed for the atoms in their
     5373selection order. The torsion angle is a right hand angle about the A2-A3 vector
     5374for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation is given
     5375for the calculated value if a current variance-covariance matrix is available.
     5376The result is shown on the console window; it may be cut &amp; pasted to
     5377another application (e.g. Microsoft Word).</p>
    54105378
    54115379<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    54125380text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span
    54135381style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    5414 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5415 style='mso-bidi-font-weight:normal'>Best plane</b> &#8211; when 4 or more atoms
    5416 are selected, a best plane is determined for them. The result is shown on the
     5382style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5383style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are
     5384selected, a best plane is determined for them. The result is shown on the
    54175385console window; it may be cut &amp; pasted to another application (e.g.
    54185386Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
     
    54335401mso-style-textfill-fill-themecolor:accent1;mso-style-textfill-fill-alpha:100.0%;
    54345402mso-style-textfill-fill-colortransforms:lumm=75000'><a
    5435 href="../../pyGSAS/help/gsasII.html#Rigid_bodies"><!--[if supportFields]><span
     5403href="..:..:pyGSAS:help:gsasII.html#Rigid_bodies"><!--[if supportFields]><span
    54365404style='color:black;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:
    54375405100.0%'><span style='mso-element:field-begin'></span></span><span
     
    54395407100.0%'><span style='color:black;mso-style-textfill-fill-color:black;
    54405408mso-style-textfill-fill-alpha:100.0%'><span
    5441 style='mso-spacerun:yes'>&nbsp;</span>REF _Ref355170529 \h </span></span><span
     5409style="mso-spacerun:yes"> </span>REF _Ref35<span style='color:black;mso-style-textfill-fill-color:
     5410black;mso-style-textfill-fill-alpha:100.0%'>5170529 \h </span></span></span><span
    54425411style='color:black;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha:
    54435412100.0%'><span style='mso-element:field-separator'></span></span><![endif]--><span
     
    54625431
    54635432<p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list
    5464 (magnitude, x y &amp; z) of all peaks found within the unit cell from the last
    5465 Fourier/charge flip map search sorted in order of decreasing peak magnitude.
    5466 The crystal structure plot shows each peak position as a white to dark gray cross;
    5467 the shade is determined from the magnitude for the peak relative to the maximum
     5433(magnitude, x y &amp; z) of all peaks found within the unit cell from the last Fourier/charge
     5434flip map search sorted in order of decreasing peak magnitude. The crystal
     5435structure plot shows each peak position as a white to dark gray cross; the
     5436shade is determined from the magnitude for the peak relative to the maximum
    54685437peak magnitude.</span></p>
    54695438
     
    54725441<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54735442style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5474 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5443"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    54755444</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Peak
    54765445Selection from table</b>: select individual atoms by a left click of the mouse
     
    54855454<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54865455style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5487 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5456"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    54885457</span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
    5489 column &#8211; the entries will be sorted with the largest at the top.</span></p>
     5458column the entries will be sorted with the largest at the top.</span></p>
    54905459
    54915460<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54925461style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5493 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5462"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    54945463</span></span></span><![endif]>Select the <span class=SpellE><b
    5495 style='mso-bidi-font-weight:normal'>dzero</b></span> column &#8211; the entries
    5496 will be sorted with the smallest (distance from origin) at the top.</span></p>
     5464style='mso-bidi-font-weight:normal'>dzero</b></span> column – the entries will
     5465be sorted with the smallest (distance from origin) at the top.</span></p>
    54975466
    54985467<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span
    54995468style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5500 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5501 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>&#8216;Map
    5502 peaks&#8217; </b><span style='mso-spacerun:yes'>&nbsp;</span>&#8211;</span></p>
     5469"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
     5470</span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>Map
     5471peaks’ </b><span style="mso-spacerun:yes"> </span>–</span></p>
    55035472
    55045473<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    55055474auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span
    55065475style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5507 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "