Changeset 2991 for Tutorials


Ignore:
Timestamp:
Aug 10, 2017 10:10:12 AM (4 years ago)
Author:
vondreele
Message:

update to 2-frame version

Location:
Tutorials/CFsucrose
Files:
69 added
45 deleted
4 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/CFsucrose/Charge Flipping - sucrose.htm

    r1941 r2991  
    2323 <o:DocumentProperties>
    2424  <o:Author>Von Dreele</o:Author>
    25   <o:LastAuthor>Von Dreele</o:LastAuthor>
    26   <o:Revision>4</o:Revision>
    27   <o:TotalTime>2101</o:TotalTime>
     25  <o:LastAuthor>vondreele</o:LastAuthor>
     26  <o:Revision>5</o:Revision>
     27  <o:TotalTime>2199</o:TotalTime>
    2828  <o:Created>2015-07-20T18:13:00Z</o:Created>
    29   <o:LastSaved>2015-07-21T17:36:00Z</o:LastSaved>
    30   <o:Pages>1</o:Pages>
    31   <o:Words>3523</o:Words>
    32   <o:Characters>20087</o:Characters>
     29  <o:LastSaved>2017-08-10T15:03:00Z</o:LastSaved>
     30  <o:Pages>34</o:Pages>
     31  <o:Words>3548</o:Words>
     32  <o:Characters>20228</o:Characters>
    3333  <o:Company>Argonne National Laboratory</o:Company>
    34   <o:Lines>167</o:Lines>
     34  <o:Lines>168</o:Lines>
    3535  <o:Paragraphs>47</o:Paragraphs>
    36   <o:CharactersWithSpaces>23563</o:CharactersWithSpaces>
    37   <o:Version>15.00</o:Version>
     36  <o:CharactersWithSpaces>23729</o:CharactersWithSpaces>
     37  <o:Version>16.00</o:Version>
    3838 </o:DocumentProperties>
    3939 <o:OfficeDocumentSettings>
     
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     802        mso-margin-bottom-alt:auto;
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     807        mso-fareast-font-family:"Times New Roman";
     808        mso-fareast-theme-font:minor-fareast;}
    796809span.BalloonTextChar
    797810        {mso-style-name:"Balloon Text Char";
     
    13491362style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13501363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
    1351 class=SpellE>dmin</span></span></b> box.</p>
     1364class=SpellE>dmin</span></span></b> box. Set the <b style='mso-bidi-font-weight:
     1365normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1366minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pawley
     1367neg. wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1369mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.001</span></b></p>
    13521370
    13531371<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
     
    13751393 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    1379  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image001.png" o:title=""/>
    1380 </v:shape><![endif]--><![if !vml]><img width=723 height=500
    1381 src="Charge%20Flipping%20-%20sucrose_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1395</v:shapetype><v:shape id="Picture_x0020_42" o:spid="_x0000_i1062" type="#_x0000_t75"
     1396 style='width:451.5pt;height:180.75pt;visibility:visible;mso-wrap-style:square'>
     1397 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image049.png" o:title=""/>
     1398</v:shape><![endif]--><![if !vml]><img width=602 height=241
     1399src="Charge%20Flipping%20-%20sucrose_files/image050.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    13821400
    13831401<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
     
    13861404for some text. Do <b style='mso-bidi-font-weight:normal'><span
    13871405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1388 mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
    1389 dialog box will appear</p>
    1390 
    1391 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1392  id="Picture_x0020_2" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:240pt;
    1393  height:232.5pt;visibility:visible;mso-wrap-style:square'>
    1394  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image002.png" o:title=""/>
    1395 </v:shape><![endif]--><![if !vml]><img width=320 height=310
    1396 src="Charge%20Flipping%20-%20sucrose_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1406mso-hansi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>;
     1407a dialog box will appear</p>
     1408
     1409<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1410 id="Picture_x0020_43" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:241.5pt;
     1411 height:228.75pt;visibility:visible;mso-wrap-style:square'>
     1412 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image051.png" o:title=""/>
     1413</v:shape><![endif]--><![if !vml]><img width=322 height=305
     1414src="Charge%20Flipping%20-%20sucrose_files/image051.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
    13971415
    13981416<p class=MsoNormal>Select the only choice and press <b style='mso-bidi-font-weight:
     
    14031421
    14041422<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1405  id="Picture_x0020_3" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:359.25pt;
    1406  height:375pt;visibility:visible;mso-wrap-style:square'>
    1407  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image003.png" o:title=""/>
    1408 </v:shape><![endif]--><![if !vml]><img width=479 height=500
    1409 src="Charge%20Flipping%20-%20sucrose_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1423 id="Picture_x0020_44" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:6in;
     1424 height:376.5pt;visibility:visible;mso-wrap-style:square'>
     1425 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image052.png" o:title=""/>
     1426</v:shape><![endif]--><![if !vml]><img width=576 height=502
     1427src="Charge%20Flipping%20-%20sucrose_files/image053.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    14101428
    14111429<p class=MsoNormal>I’ve stretched the window slightly to see the entire
     
    14311449
    14321450<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1433  id="Picture_x0020_4" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:375pt;
    1434  height:225pt;visibility:visible;mso-wrap-style:square'>
    1435  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image004.png" o:title=""/>
    1436 </v:shape><![endif]--><![if !vml]><img width=500 height=300
    1437 src="Charge%20Flipping%20-%20sucrose_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1451 id="Picture_x0020_45" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:468pt;
     1452 height:238.5pt;visibility:visible;mso-wrap-style:square'>
     1453 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image054.png" o:title=""/>
     1454</v:shape><![endif]--><![if !vml]><img width=624 height=318
     1455src="Charge%20Flipping%20-%20sucrose_files/image054.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
    14381456
    14391457<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
     
    14611479to make sure it has essentially minimized. My refinement completed with <span
    14621480class=SpellE>Rwp</span> ~25% (NB: here and after succeeding refinements your <span
    1463 class=SpellE>Rwp</span> values may be slightly different from what I show here);
    1464 a dialog box appears asking if you wish to load the result. Press <b
     1481class=SpellE>Rwp</span> values may be slightly different from what I show
     1482here); a dialog box appears asking if you wish to load the result. Press <b
    14651483style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14661484mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     
    14691487
    14701488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1471  id="Picture_x0020_5" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:525pt;
    1472  height:450pt;visibility:visible;mso-wrap-style:square'>
    1473  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image005.png" o:title=""/>
    1474 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1475 src="Charge%20Flipping%20-%20sucrose_files/image005.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1489 id="Picture_x0020_46" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:420.75pt;
     1490 height:360.75pt;visibility:visible;mso-wrap-style:square'>
     1491 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image055.png" o:title=""/>
     1492</v:shape><![endif]--><![if !vml]><img width=561 height=481
     1493src="Charge%20Flipping%20-%20sucrose_files/image056.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
    14761494
    14771495<p class=MsoNormal>It is evident from examining the plot that some improvement
     
    15081526if you didn’t do this earlier. Repeat <b style='mso-bidi-font-weight:normal'><span
    15091527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1510 mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>until converged; I
    1511 obtained an improved residual of ~7.3% with a much better fit at the high angle
    1512 part of the pattern but still not fit well for the lower part.</p>
    1513 
    1514 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1515  id="Picture_x0020_6" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:504.75pt;
    1516  height:432.75pt;visibility:visible;mso-wrap-style:square'>
    1517  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image006.png" o:title=""/>
    1518 </v:shape><![endif]--><![if !vml]><img width=673 height=577
    1519 src="Charge%20Flipping%20-%20sucrose_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1528mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>until converged;
     1529I obtained an improved residual of ~7.3% with a much better fit at the high
     1530angle part of the pattern but still not fit well for the lower part.</p>
     1531
     1532<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1533 id="Picture_x0020_47" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:417.75pt;
     1534 height:358.5pt;visibility:visible;mso-wrap-style:square'>
     1535 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image057.png" o:title=""/>
     1536</v:shape><![endif]--><![if !vml]><img width=557 height=478
     1537src="Charge%20Flipping%20-%20sucrose_files/image058.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
    15201538
    15211539<p class=MsoNormal>What you see is that the background has a substantial
     
    15261544minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>, set <b
    15271545style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1528 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peaks in
    1529 background: No. peaks</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1546mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peaks in background:
     1547No. peaks</span></b> to <b style='mso-bidi-font-weight:normal'><span
    15301548style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15311549mso-hansi-theme-font:minor-latin'>1</span></b> from the pull down box; the
     
    15331551
    15341552<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1535  id="Picture_x0020_7" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:366.75pt;
    1536  height:197.25pt;visibility:visible;mso-wrap-style:square'>
    1537  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image007.png" o:title=""/>
    1538 </v:shape><![endif]--><![if !vml]><img width=489 height=263
    1539 src="Charge%20Flipping%20-%20sucrose_files/image007.png" v:shapes="Picture_x0020_7"><![endif]></span><span
     1553 id="Picture_x0020_48" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:325.5pt;
     1554 height:165pt;visibility:visible;mso-wrap-style:square'>
     1555 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image059.png" o:title=""/>
     1556</v:shape><![endif]--><![if !vml]><img width=434 height=220
     1557src="Charge%20Flipping%20-%20sucrose_files/image060.png" v:shapes="Picture_x0020_48"><![endif]></span><span
    15401558style='mso-spacerun:yes'> </span></p>
    15411559
     
    15641582
    15651583<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1566  id="Picture_x0020_8" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:439.5pt;
    1567  height:199.5pt;visibility:visible;mso-wrap-style:square'>
    1568  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image008.png" o:title=""/>
    1569 </v:shape><![endif]--><![if !vml]><img width=586 height=266
    1570 src="Charge%20Flipping%20-%20sucrose_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1584 id="Picture_x0020_49" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:418.5pt;
     1585 height:184.5pt;visibility:visible;mso-wrap-style:square'>
     1586 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image061.png" o:title=""/>
     1587</v:shape><![endif]--><![if !vml]><img width=558 height=246
     1588src="Charge%20Flipping%20-%20sucrose_files/image062.png" v:shapes="Picture_x0020_49"><![endif]></span></p>
    15711589
    15721590<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    16031621
    16041622<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1605  id="Picture_x0020_9" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:525pt;
    1606  height:450pt;visibility:visible;mso-wrap-style:square'>
    1607  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image009.png" o:title=""/>
    1608 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1609 src="Charge%20Flipping%20-%20sucrose_files/image009.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1623 id="_x0000_i1054" type="#_x0000_t75" style='width:383.25pt;height:328.5pt;
     1624 visibility:visible;mso-wrap-style:square'>
     1625 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image063.png" o:title=""/>
     1626</v:shape><![endif]--><![if !vml]><img width=511 height=438
     1627src="Charge%20Flipping%20-%20sucrose_files/image064.png" v:shapes="_x0000_i1054"><![endif]></span></p>
    16101628
    16111629<p class=MsoNormal>Let’s see if this is good enough for charge flipping.</p>
     
    16791697found in each charge flipping cycle. It will quickly drop to some level
    16801698(42-44%) and then for a successful charge flipping run perhaps drop again into
    1681 the 20-25% range after a considerable length of time. You should save the
    1682 project if you get an apparently good solution. Many times it will not drop
    1683 below ~40%; just try <b style='mso-bidi-font-weight:normal'><span
    1684 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1685 mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b> again. If
    1686 several tries fail to yield a solution, go back to the last step of the Pawley
    1687 refinement and just repeat it (that is do <b style='mso-bidi-font-weight:normal'><span
    1688 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1689 mso-hansi-theme-font:minor-latin'>Pawley update</span></b> and <b
     1699the 20-25% range after a considerable length of time. If it does drop then let
     1700it run for a little bit; this “anneals” in the solution and generally gives a
     1701better result. You should save the project if you get an apparently good
     1702solution. Many times it will not drop below ~40%; just try <b style='mso-bidi-font-weight:
     1703normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1704minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>
     1705again. If several tries fail to yield a solution, go back to the last step of
     1706the Pawley refinement and just repeat it (that is do <b style='mso-bidi-font-weight:
     1707normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1708minor-latin;mso-hansi-theme-font:minor-latin'>Pawley update</span></b> and <b
    16901709style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16911710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>).
     
    17001719
    17011720<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1702  id="Picture_x0020_30" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:337.5pt;
    1703  height:225pt;visibility:visible;mso-wrap-style:square'>
    1704  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image010.png" o:title=""/>
    1705 </v:shape><![endif]--><![if !vml]><img width=450 height=300
    1706 src="Charge%20Flipping%20-%20sucrose_files/image010.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1721 id="Picture_x0020_51" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
     1722 height:234.75pt;visibility:visible;mso-wrap-style:square'>
     1723 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image065.png" o:title=""/>
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    18191831
    18201832<p class=MsoNormal>The result looks very promising! Charge flipping operates
    18211833without regard to symmetry and GSAS-II attempts to locate the map with respect
    1822 to the symmetry elements from the computed reflection phases. (NB: charge
    1823 flipping also will give a solution without regard to handedness; this solution
    1824 may be either the correct one for sucrose or its inverse.) Errors in these
    1825 phases can disrupt this process so that the map and peak positions are offset
    1826 from their true positions. To discover this and fix it, rotate the drawing
    1827 around to check that atom positions are related via the 2<sub>1</sub> screw
    1828 axis (through the multicolored cross in the center of the cell and parallel to
    1829 the y-axis – the green cell edge). Avoid motions with the right mouse button
    1830 pressed, this moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:
    1831 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1832 minor-latin;mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the
    1833 cross to the cell center. I’ve placed the symbol for a 2<sub>1</sub> axis on my
    1834 drawing above to show where I think it should be. If you find an offset to the
    1835 map, orient it so the offset is horizontal or vertical and then press the <b
     1834to the symmetry elements from the computed reflection phases. (NB: charge flipping
     1835also will give a solution without regard to handedness; this solution may be
     1836either the correct one for sucrose or its inverse.) Errors in these phases can
     1837disrupt this process so that the map and peak positions are offset from their
     1838true positions. To discover this and fix it, rotate the drawing around to check
     1839that atom positions are related via the 2<sub>1</sub> screw axis (through the
     1840multicolored cross in the center of the cell and parallel to the y-axis – the
     1841green cell edge). Avoid motions with the right mouse button pressed, this moves
     1842the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
     1843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1844mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
     1845cell center. I’ve placed the symbol for a 2<sub>1</sub> axis on my drawing
     1846above to show where I think it should be. If you find an offset to the map,
     1847orient it so the offset is horizontal or vertical and then press the <b
    18361848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18371849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>L</span></b>,
     
    18511863
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    1854  height:424.5pt;visibility:visible;mso-wrap-style:square'>
    1855  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image014.png" o:title=""
    1856   croptop="635f" cropbottom="27738f" cropleft="37732f" cropright="12675f"/>
    1857 </v:shape><![endif]--><![if !vml]><img width=667 height=566
    1858 src="Charge%20Flipping%20-%20sucrose_files/image015.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1865 id="Picture_x0020_53" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:399pt;
     1866 height:345pt;visibility:visible;mso-wrap-style:square'>
     1867 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image070.png" o:title=""/>
     1868</v:shape><![endif]--><![if !vml]><img width=532 height=460
     1869src="Charge%20Flipping%20-%20sucrose_files/image071.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
    18591870
    18601871<h2>Step 4: Obtain solution from charge flip result</h2>
     
    18681879minor-latin'>dzero</span></b></span> column gives the distance of each peak
    18691880from the origin. The menu items under Map peaks give you several tools to aid
    1870 in the peak selection process; we will just use a couple in this example. I have
    1871 chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight:normal'><span
    1872 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1873 mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and then finding
    1874 the unique ones. </p>
     1881in the peak selection process; we will just use a couple in this example. I
     1882have chosen to proceed by sorting the atoms by <b style='mso-bidi-font-weight:
     1883normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1884minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>, selecting all and
     1885then finding the unique ones. </p>
    18751886
    18761887<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    18951906mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
    18961907should select (grey) 23 out of 46 peak positions in the table and all should be
    1897 near the top of the list. The console displays this as both the number of unique
    1898 peaks and the fraction found (the ideal value<span class=GramE>,0.5</span>, for
    1899 the latter is easily inferred from the space group). Given the formula for
    1900 sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub> that would be all the C
    1901 &amp; O atoms! They will be colored green in the plot. If more are selected
    1902 then check the map offset – it may need a slight correction.</p>
    1903 
    1904 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1905  id="Picture_x0020_13" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:337.5pt;
    1906  height:411.75pt;visibility:visible;mso-wrap-style:square'>
    1907  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image016.png" o:title=""/>
    1908 </v:shape><![endif]--><![if !vml]><img width=450 height=549
    1909 src="Charge%20Flipping%20-%20sucrose_files/image016.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1908near the top of the list. The console displays this as both the number of
     1909unique peaks and the fraction found (the ideal value, 0.5, for the latter is
     1910easily inferred from the space group). Given the formula for sucrose is C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>
     1911that would be all the C &amp; O atoms! They will be colored green in the plot.
     1912If more are selected then check the map offset – it may need a slight
     1913correction.</p>
     1914
     1915<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1916 id="Picture_x0020_54" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:382.5pt;
     1917 height:309.75pt;visibility:visible;mso-wrap-style:square'>
     1918 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image072.png" o:title=""/>
     1919</v:shape><![endif]--><![if !vml]><img width=510 height=413
     1920src="Charge%20Flipping%20-%20sucrose_files/image073.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
    19101921
    19111922<p class=MsoNormal>The drawing shows the selected atoms in green.</p>
    19121923
    19131924<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1914  id="Picture_x0020_14" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:7in;
    1915  height:429pt;visibility:visible;mso-wrap-style:square'>
    1916  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image017.png" o:title=""
    1917   croptop="610f" cropbottom="27878f" cropleft="37728f" cropright="12806f"/>
    1918 </v:shape><![endif]--><![if !vml]><img width=672 height=572
    1919 src="Charge%20Flipping%20-%20sucrose_files/image018.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1925 id="Picture_x0020_55" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:394.5pt;
     1926 height:342.75pt;visibility:visible;mso-wrap-style:square'>
     1927 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image074.png" o:title=""/>
     1928</v:shape><![endif]--><![if !vml]><img width=526 height=457
     1929src="Charge%20Flipping%20-%20sucrose_files/image075.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
    19201930
    19211931<p class=MsoNormal>Notice that in my case one atom is in a neighboring
     
    19381948
    19391949<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1940  id="Picture_x0020_15" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:7in;
    1941  height:433.5pt;visibility:visible;mso-wrap-style:square'>
    1942  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image019.png" o:title=""
    1943   croptop="735f" cropbottom="27738f" cropleft="37833f" cropright="12817f"/>
    1944 </v:shape><![endif]--><![if !vml]><img width=672 height=578
    1945 src="Charge%20Flipping%20-%20sucrose_files/image020.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
    1946 
    1947 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1948  id="_x0000_i1047" type="#_x0000_t75" style='width:525pt;height:414.75pt;
    1949  visibility:visible;mso-wrap-style:square'>
    1950  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image021.png" o:title=""/>
    1951 </v:shape><![endif]--><![if !vml]><img width=700 height=553
    1952 src="Charge%20Flipping%20-%20sucrose_files/image021.png" v:shapes="_x0000_i1047"><![endif]></span></p>
     1950 id="Picture_x0020_56" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:375.75pt;
     1951 height:326.25pt;visibility:visible;mso-wrap-style:square'>
     1952 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image076.png" o:title=""/>
     1953</v:shape><![endif]--><![if !vml]><img width=501 height=435
     1954src="Charge%20Flipping%20-%20sucrose_files/image077.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
     1955
     1956<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1957 id="Picture_x0020_57" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:417.75pt;
     1958 height:332.25pt;visibility:visible;mso-wrap-style:square'>
     1959 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image078.png" o:title=""/>
     1960</v:shape><![endif]--><![if !vml]><img width=557 height=443
     1961src="Charge%20Flipping%20-%20sucrose_files/image079.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
    19531962
    19541963<p class=MsoNormal>The atom names indicate the peak magnitude to aid
     
    19761985
    19771986<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1978  id="Picture_x0020_17" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:525pt;
    1979  height:417pt;visibility:visible;mso-wrap-style:square'>
    1980  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image022.png" o:title=""/>
    1981 </v:shape><![endif]--><![if !vml]><img width=700 height=556
    1982 src="Charge%20Flipping%20-%20sucrose_files/image022.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    1983 
    1984 <p class=MsoNormal>Notice that in this case the atom list is neatly sorted out into
    1985 two groups with a clear gap between M79 and M64. The higher ones are likely to
    1986 be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit of
    1987 ambiguity in the middle, but just assign the top 11 as O and the rest as C and
    1988 see what happens. You can do this by selecting a block of atoms, go to <b
    1989 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1990 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Modify
    1991 atom parameters</span></b> and select <b style='mso-bidi-font-weight:normal'><span
    1992 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1993 mso-hansi-theme-font:minor-latin'>Type</span></b> from the dialog box; a
    1994 periodic table will appear. Select the desired element and they will be changed
    1995 in the list and drawing. (NB: I show below the result from a different charge
    1996 flipping run which had a different origin choice so the sucrose molecule is
    1997 more fragmented).</p>
    1998 
    1999 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2000  id="Picture_x0020_44" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:363pt;
    2001  height:309.75pt;visibility:visible;mso-wrap-style:square'>
    2002  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image023.png" o:title=""
    2003   croptop="13142f" cropbottom="15218f" cropleft="37794f" cropright="12724f"/>
    2004 </v:shape><![endif]--><![if !vml]><img width=484 height=413
    2005 src="Charge%20Flipping%20-%20sucrose_files/image024.jpg" v:shapes="Picture_x0020_44"><![endif]></span></p>
     1987 id="Picture_x0020_58" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:468pt;
     1988 height:372.75pt;visibility:visible;mso-wrap-style:square'>
     1989 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image080.png" o:title=""/>
     1990</v:shape><![endif]--><![if !vml]><img width=624 height=497
     1991src="Charge%20Flipping%20-%20sucrose_files/image081.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
     1992
     1993<p class=MsoNormal>Notice that in this case the atom list is neatly sorted out
     1994into two groups with a clear gap between M80 and M64. The higher ones are
     1995likely to be the 11 O-atoms and the rest are the 12 C-atoms. There may be a bit
     1996of ambiguity in the middle, but just assign the top 11 as O and the rest as C
     1997and see what happens. You can do this by selecting a block of atoms, go to <b
     1998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
     2000Atoms/On selected atoms
     2001/Modify atom parameters</span></b> and select <b
     2002style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Type</span></b>
     2004from the dialog box; a periodic table will appear. Select the desired element
     2005and they will be changed in the list and drawing. <span style='mso-no-proof:
     2006yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1045"
     2007 type="#_x0000_t75" style='width:407.25pt;height:351pt;visibility:visible;
     2008 mso-wrap-style:square'>
     2009 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image082.png" o:title=""/>
     2010</v:shape><![endif]--><![if !vml]><img width=543 height=468
     2011src="Charge%20Flipping%20-%20sucrose_files/image083.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
    20062012
    20072013<p class=MsoNormal>The original charge flipping solution is still visible and
     
    20142020
    20152021<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2016  id="Picture_x0020_45" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
    2017  height:445.5pt;visibility:visible;mso-wrap-style:square'>
    2018  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image025.png" o:title=""/>
    2019 </v:shape><![endif]--><![if !vml]><img width=700 height=594
    2020 src="Charge%20Flipping%20-%20sucrose_files/image025.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2022 id="Picture_x0020_60" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:405pt;
     2023 height:323.25pt;visibility:visible;mso-wrap-style:square'>
     2024 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image084.png" o:title=""/>
     2025</v:shape><![endif]--><![if !vml]><img width=540 height=431
     2026src="Charge%20Flipping%20-%20sucrose_files/image085.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
    20212027
    20222028<p class=MsoNormal>Now one can safely remove the map peaks (do <b
     
    20332039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20342040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
    2035 tab). The atom positions I obtained in this charge flipping run have the
    2036 sucrose molecule fragmented over several neighboring molecules. We need assemble
    2037 these into a single molecule. Follow the steps:</p>
     2041tab). The atom positions I obtained in this charge flipping run have the sucrose
     2042molecule fragmented over several neighboring molecules. We need assemble these
     2043into a single molecule. Follow the steps:</p>
    20382044
    20392045<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    20422048</span></span></span><![endif]>In the Atoms tab of the Data window do <b
    20432049style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2044 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Reload
     2050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Atoms/Reload
    20452051draw <span class=GramE>atoms<span style='font-family:"Times New Roman",serif;
    20462052font-weight:normal'>.</span></span></span></b> This ensures the drawing is
     
    20532059<span class=GramE>O(</span>1) in the drawing above as that is likely to be the
    20542060bridging O-atom between the two rings of sucrose. With the Atoms table showing
    2055 on the data window, use Shift-Left mouse button on the desired atom; it will
    2056 turn green indicating selection.</p>
     2061on the data window, use Shift-Left mouse button on the desired atom; it will turn
     2062green indicating selection.</p>
    20572063
    20582064<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    20612067</span></span></span><![endif]>Then in the Atoms menu do <b style='mso-bidi-font-weight:
    20622068normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2063 minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Assemble molecule</span></b>;
     2069minor-latin;mso-hansi-theme-font:minor-latin'>Edit Atoms/Assemble molecule</span></b>;
    20642070a popup dialog offering choices of distances (&amp; angles – not used). Press <b
    20652071style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    20712077
    20722078<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2073  id="Picture_x0020_20" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:360.75pt;
    2074  height:312pt;visibility:visible;mso-wrap-style:square'>
    2075  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image026.png" o:title=""
    2076   croptop="14042f" cropbottom="14048f" cropleft="39221f" cropright="11359f"/>
    2077 </v:shape><![endif]--><![if !vml]><img width=481 height=416
    2078 src="Charge%20Flipping%20-%20sucrose_files/image027.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2079 id="Picture_x0020_61" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:360.75pt;
     2080 height:312.75pt;visibility:visible;mso-wrap-style:square'>
     2081 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image086.png" o:title=""/>
     2082</v:shape><![endif]--><![if !vml]><img width=481 height=417
     2083src="Charge%20Flipping%20-%20sucrose_files/image087.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
    20792084
    20802085<p class=MsoNormal>I’ve changed the style to balls &amp; sticks and added the
     
    20822087
    20832088<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2084  id="Picture_x0020_46" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    2085  height:449.25pt;visibility:visible;mso-wrap-style:square'>
    2086  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image028.png" o:title=""/>
    2087 </v:shape><![endif]--><![if !vml]><img width=700 height=599
    2088 src="Charge%20Flipping%20-%20sucrose_files/image028.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
     2089 id="Picture_x0020_62" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:430.5pt;
     2090 height:342.75pt;visibility:visible;mso-wrap-style:square'>
     2091 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image088.png" o:title=""/>
     2092</v:shape><![endif]--><![if !vml]><img width=574 height=457
     2093src="Charge%20Flipping%20-%20sucrose_files/image089.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
    20892094
    20902095<p class=MsoNormal>If it happens that the Assemble molecule routine leaves one
    2091 or two atoms out, rerun it adjusting the Bond search factor to a slightly
    2092 larger value (e.g. 0.9 vs 0.85). That should pick up the outliers.</p>
     2096or two atoms out, rerun it adjusting <span class=GramE>the</span> Bond search
     2097factor to a slightly larger value (e.g. 0.9 vs 0.85). That should pick up the
     2098outliers.</p>
    20932099
    20942100<p class=MsoNormal>To rename the atoms, select all the atoms (double click in
     
    20962102grey. Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20972103"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2098 minor-latin'>Edit/Modify atom parameters</span></b>. Select <b
    2099 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2104minor-latin'>Edit Atoms/On selected atoms
     2105/Modify atom parameters</span></b>.
     2106Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21002107mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Name</span></b>
    21012108from the popup window and press <b style='mso-bidi-font-weight:normal'><span
     
    21052112
    21062113<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2107  id="Picture_x0020_47" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;
    2108  height:450.75pt;visibility:visible;mso-wrap-style:square'>
    2109  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image029.png" o:title=""/>
    2110 </v:shape><![endif]--><![if !vml]><img width=700 height=601
    2111 src="Charge%20Flipping%20-%20sucrose_files/image029.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
     2114 id="Picture_x0020_63" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:405pt;
     2115 height:322.5pt;visibility:visible;mso-wrap-style:square'>
     2116 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image090.png" o:title=""/>
     2117</v:shape><![endif]--><![if !vml]><img width=540 height=430
     2118src="Charge%20Flipping%20-%20sucrose_files/image091.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
    21122119
    21132120<p class=MsoNormal>You can also reorder the atoms to make the connectivity
    2114 conform to usual chemical naming rules; use the Alt key to pick &amp; place
    2115 each atom to be moved just as we did with the Map peak results above.</p>
     2121conform to usual chemical naming <span class=GramE>rules</span>; use the Alt
     2122key to pick &amp; place each atom to be moved just as we did with the Map peak
     2123results above.</p>
    21162124
    21172125<p class=MsoNormal>Save the project file; the next step is to complete the
     
    21692177mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    21702178GSAS-II data tree menu; only scale and background are refined. I got <span
    2171 class=SpellE>Rwp</span> ~20%. The plot shows clear intensity differences; the
     2179class=SpellE>Rwp</span> ~25%. The plot shows clear intensity differences; the
    21722180atom positions obviously need refinement.</p>
    21732181
    21742182<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2175  id="Picture_x0020_21" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    2176  height:450pt;visibility:visible;mso-wrap-style:square'>
    2177  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image030.png" o:title=""/>
    2178 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2179 src="Charge%20Flipping%20-%20sucrose_files/image030.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2183 id="Picture_x0020_64" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:440.25pt;
     2184 height:377.25pt;visibility:visible;mso-wrap-style:square'>
     2185 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image092.png" o:title=""/>
     2186</v:shape><![endif]--><![if !vml]><img width=587 height=503
     2187src="Charge%20Flipping%20-%20sucrose_files/image093.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
    21802188
    21812189<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
     
    21992207
    22002208<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2201  id="Picture_x0020_48" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    2202  height:225pt;visibility:visible;mso-wrap-style:square'>
    2203  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image031.png" o:title=""/>
    2204 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    2205 src="Charge%20Flipping%20-%20sucrose_files/image031.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
     2209 id="Picture_x0020_65" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
     2210 height:213.75pt;visibility:visible;mso-wrap-style:square'>
     2211 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image094.png" o:title=""/>
     2212</v:shape><![endif]--><![if !vml]><img width=624 height=285
     2213src="Charge%20Flipping%20-%20sucrose_files/image095.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
    22062214
    22072215<p class=MsoNormal>To deal with the warning we need to set a “Hold” on one atom
    22082216y-coordinate. Select <b style='mso-bidi-font-weight:normal'><span
    22092217style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2210 mso-hansi-theme-font:minor-latin'>Constraints</span></b> in the main GSAS-II data
    2211 tree.</p>
    2212 
    2213 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2214  id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:225pt;
    2215  height:187.5pt;visibility:visible;mso-wrap-style:square'>
    2216  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image032.png" o:title=""/>
    2217 </v:shape><![endif]--><![if !vml]><img width=300 height=250
    2218 src="Charge%20Flipping%20-%20sucrose_files/image032.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2218mso-hansi-theme-font:minor-latin'>Constraints</span></b> in the main GSAS-II
     2219data tree; the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2220"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2221minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> tab is the one we
     2222want here.</p>
     2223
     2224<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2225 id="Picture_x0020_66" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
     2226 height:213.75pt;visibility:visible;mso-wrap-style:square'>
     2227 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image096.png" o:title=""/>
     2228</v:shape><![endif]--><![if !vml]><img width=624 height=285
     2229src="Charge%20Flipping%20-%20sucrose_files/image097.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
    22192230
    22202231<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
    22212232style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2222 mso-hansi-theme-font:minor-latin'>Edit/Add hold</span></b> and select ‘<b
    2223 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2224 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:<span
    2225 class=GramE>:dAy:0</span> for O(1)</span></b>’ from the dialog box. Notice the
    2226 use of a filter to shorten the list. This will fix the shift along y for the <span
    2227 class=GramE>O(</span>1) atom.</p>
    2228 
    2229 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2230  id="Picture_x0020_49" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
    2231  height:300pt;visibility:visible;mso-wrap-style:square'>
    2232  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image033.png" o:title=""/>
    2233 </v:shape><![endif]--><![if !vml]><img width=625 height=400
    2234 src="Charge%20Flipping%20-%20sucrose_files/image033.png" v:shapes="Picture_x0020_49"><![endif]></span></p>
     2233mso-hansi-theme-font:minor-latin'>Edit Constr<span class=GramE>./</span>Add
     2234hold</span></b> and select ‘<b style='mso-bidi-font-weight:normal'><span
     2235style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2236mso-hansi-theme-font:minor-latin'>0::dAy:0 for O(1)</span></b>’ from the dialog
     2237box. Notice the use of a filter to shorten the list. This will fix the shift
     2238along y for the <span class=GramE>O(</span>1) atom.</p>
     2239
     2240<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2241 id="Picture_x0020_67" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
     2242 height:248.25pt;visibility:visible;mso-wrap-style:square'>
     2243 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image098.png" o:title=""/>
     2244</v:shape><![endif]--><![if !vml]><img width=624 height=331
     2245src="Charge%20Flipping%20-%20sucrose_files/image098.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
    22352246
    22362247<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    22402251
    22412252<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2242  id="Picture_x0020_27" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:225pt;
    2243  height:187.5pt;visibility:visible;mso-wrap-style:square'>
    2244  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image034.png" o:title=""/>
    2245 </v:shape><![endif]--><![if !vml]><img width=300 height=250
    2246 src="Charge%20Flipping%20-%20sucrose_files/image034.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2253 id="Picture_x0020_68" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
     2254 height:213.75pt;visibility:visible;mso-wrap-style:square'>
     2255 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image099.png" o:title=""/>
     2256</v:shape><![endif]--><![if !vml]><img width=624 height=285
     2257src="Charge%20Flipping%20-%20sucrose_files/image100.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
    22472258
    22482259<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    22882299<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    22892300style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2290 mso-hansi-theme-font:minor-latin'>Edit/Insert H atoms</span></b> from the Atoms
    2291 menu; a Distance Angle Controls popup will appear. You can change radii and
    2292 Bond search factor if needed (rarely). Press <b style='mso-bidi-font-weight:
    2293 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2294 minor-latin;mso-hansi-theme-font:minor-latin'>Ok</span></b>. A new popup window
    2295 will appear.<br>
     2301mso-hansi-theme-font:minor-latin'>Edit Atoms/On selected atoms
     2302/<span
     2303class=SpellE>Calc</span> H atoms</span></b> from the menu; a Distance Angle
     2304Controls popup will appear. You can change radii and Bond search factor if
     2305needed (rarely). Press <b style='mso-bidi-font-weight:normal'><span
     2306style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2307mso-hansi-theme-font:minor-latin'>Ok</span></b>. A new popup window will
     2308appear.<br>
    22962309<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50"
    22972310 o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt;height:363.75pt;
     
    23152328
    23162329<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2317  id="Picture_x0020_51" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:362.25pt;
    2318  height:312pt;visibility:visible;mso-wrap-style:square'>
    2319  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image036.png" o:title=""
    2320   croptop="15482f" cropbottom="12608f" cropleft="37236f" cropright="13314f"/>
    2321 </v:shape><![endif]--><![if !vml]><img width=483 height=416
    2322 src="Charge%20Flipping%20-%20sucrose_files/image037.jpg" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2330 id="Picture_x0020_69" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:400.5pt;
     2331 height:346.5pt;visibility:visible;mso-wrap-style:square'>
     2332 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image101.png" o:title=""/>
     2333</v:shape><![endif]--><![if !vml]><img width=534 height=462
     2334src="Charge%20Flipping%20-%20sucrose_files/image102.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
    23232335
    23242336<p class=MsoNormal>These hydrogen atoms will better describe the scattering
     
    23322344
    23332345<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2334  id="Picture_x0020_52" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:363pt;
    2335  height:311.25pt;visibility:visible;mso-wrap-style:square'>
    2336  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image038.png" o:title=""
    2337   croptop="15482f" cropbottom="12698f" cropleft="37236f" cropright="13252f"/>
    2338 </v:shape><![endif]--><![if !vml]><img width=484 height=415
    2339 src="Charge%20Flipping%20-%20sucrose_files/image039.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2346 id="Picture_x0020_70" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:369.75pt;
     2347 height:319.5pt;visibility:visible;mso-wrap-style:square'>
     2348 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image103.png" o:title=""/>
     2349</v:shape><![endif]--><![if !vml]><img width=493 height=426
     2350src="Charge%20Flipping%20-%20sucrose_files/image104.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
    23402351
    23412352<p class=MsoNormal>Because the C-atoms have probably moved; the H-atoms (which
    2342 were fixed) are now no longer in their optimal locations. From the Atom tab
    2343 menu, do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2344 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/ Update
    2345 H atoms</span></b>. This will shift their positions slightly. Repeat <b
     2353were fixed) are now no longer in their optimal locations. From the menu, do <span
     2354class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2355"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2356minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
     2357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2358mso-hansi-theme-font:minor-latin'> Atoms/ <span class=SpellE>pdate</span> H
     2359atoms</span></b>. This will shift their positions slightly. Repeat <b
    23462360style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23472361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
     
    24192433  croptop="10982f" cropbottom="17558f" cropleft="37484f" cropright="13065f"/>
    24202434</v:shape><![endif]--><![if !vml]><img width=483 height=411
    2421 src="Charge%20Flipping%20-%20sucrose_files/image041.jpg" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2435src="Charge%20Flipping%20-%20sucrose_files/image105.jpg" v:shapes="Picture_x0020_31"><![endif]></span></p>
    24222436
    24232437<p class=MsoNormal>What is drawn here are green (&amp; red for negative) dots
     
    24262440Recall that the refinement was just done without any H-atoms on the oxygen
    24272441atoms; it will make the best fit compensating for the missing H-atoms by
    2428 displacing the O atoms in the direction of the missing H-atoms. To add the OH atoms
    2429 do the following:</p>
     2442displacing the O atoms in the direction of the missing H-atoms. To add the OH
     2443atoms do the following:</p>
    24302444
    24312445<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    24522466</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
    24532467style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2454 mso-hansi-theme-font:minor-latin'>Edit/Insert H atoms</span></b> from the menu;
    2455 a Distance Angle Controls popup will appear. You can change radii and Bond
    2456 search factor if needed (rarely). Press <b style='mso-bidi-font-weight:normal'><span
     2468mso-hansi-theme-font:minor-latin'>Edit Atoms/On selected atoms
     2469/<span
     2470class=SpellE>Calc</span> H atoms</span></b> from the menu; a Distance Angle
     2471Controls popup will appear. You can change radii and Bond search factor if
     2472needed (rarely). Press <b style='mso-bidi-font-weight:normal'><span
    24572473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    24582474mso-hansi-theme-font:minor-latin'>Ok</span></b>. A new popup window will appear</p>
     
    24742490<p class=MsoNormal style='margin-left:.5in'><o:p>&nbsp;</o:p></p>
    24752491
    2476 <p class=MsoNormal style='margin-left:.5in'>These OH hydrogens are found by
    2477 finding the highest point in the delta-F map for all possible orientations of
    2478 this bond at a fixed angle (109.5°). The new hydrogen atoms are named in sequence
    2479 and are appended to the end of the Atom list.</p>
    2480 
    2481 <p class=MsoNormal style='margin-left:.5in'><o:p>&nbsp;</o:p></p>
     2492<p class=MsoNormal style='margin-left:.5in'>These OH hydrogens are found by finding
     2493the highest point in the delta-F map for all possible orientations of this bond
     2494at a fixed angle (109.5°). The new hydrogen atoms are inserted in the Atom list
     2495immediately after the O-atom they are bound to and they are named accordingly</p>
    24822496
    24832497<p class=MsoNormal>Do the set of <b style='mso-bidi-font-weight:normal'><span
    24842498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2485 mso-hansi-theme-font:minor-latin'>Calculate/Refine, Edit/Update H atoms</span></b>
     2499mso-hansi-theme-font:minor-latin'>Calculate/Refine, Edit Atoms/Update H atoms</span></b>
    24862500at least twice to finish this stage in the structure analysis; end with a <b
    24872501style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    24912505
    24922506<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2493  id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
    2494  height:450pt;visibility:visible;mso-wrap-style:square'>
    2495  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image043.png" o:title=""/>
    2496 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2497 src="Charge%20Flipping%20-%20sucrose_files/image043.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2507 id="Picture_x0020_71" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:407.25pt;
     2508 height:348.75pt;visibility:visible;mso-wrap-style:square'>
     2509 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image106.png" o:title=""/>
     2510</v:shape><![endif]--><![if !vml]><img width=543 height=465
     2511src="Charge%20Flipping%20-%20sucrose_files/image107.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
    24982512
    24992513<h2>Step 6: Final refinement</h2>
     
    25192533style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25202534mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Data</span></b>
    2521 tab; make sure the <b style='mso-bidi-font-weight:normal'><span
    2522 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2523 mso-hansi-theme-font:minor-latin'>Show</span></b> box is checked. Check the
    2524 boxes for both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2525 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2526 mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b style='mso-bidi-font-weight:
    2527 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2528 minor-latin;mso-hansi-theme-font:minor-latin'>. <span class=GramE>size</span></span></b>
    2529 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2530 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2531 mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>.</p>
    2532 
    2533 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2534  id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:480pt;
    2535  height:339pt;visibility:visible;mso-wrap-style:square'>
    2536  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image044.png" o:title=""/>
    2537 </v:shape><![endif]--><![if !vml]><img width=640 height=452
    2538 src="Charge%20Flipping%20-%20sucrose_files/image044.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2535tab. Check the boxes for both <span class=SpellE><b style='mso-bidi-font-weight:
     2536normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2537minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b
     2538style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2539mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
     2540class=GramE>size</span></span></b> and <span class=SpellE><b style='mso-bidi-font-weight:
     2541normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2542minor-latin;mso-hansi-theme-font:minor-latin'>microstrain</span></b></span>.</p>
     2543
     2544<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2545 id="Picture_x0020_72" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
     2546 height:279.75pt;visibility:visible;mso-wrap-style:square'>
     2547 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image108.png" o:title=""/>
     2548</v:shape><![endif]--><![if !vml]><img width=624 height=373
     2549src="Charge%20Flipping%20-%20sucrose_files/image109.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
    25392550
    25402551<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
     
    25472558
    25482559<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2549  id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:480pt;
    2550  height:334.5pt;visibility:visible;mso-wrap-style:square'>
    2551  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image045.png" o:title=""/>
    2552 </v:shape><![endif]--><![if !vml]><img width=640 height=446
    2553 src="Charge%20Flipping%20-%20sucrose_files/image045.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2560 id="Picture_x0020_73" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
     2561 height:279.75pt;visibility:visible;mso-wrap-style:square'>
     2562 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image110.png" o:title=""/>
     2563</v:shape><![endif]--><![if !vml]><img width=624 height=373
     2564src="Charge%20Flipping%20-%20sucrose_files/image111.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
    25542565
    25552566<p class=MsoNormal>Next select <b style='mso-bidi-font-weight:normal'><span
     
    25612572style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    25622573mso-hansi-theme-font:minor-latin'> model</span></b>; this is the Stephens
    2563 phenomenological model for <span class=SpellE>microstrain</span> which has 9 terms
    2564 for monoclinic structures. Check all the boxes for it and press <b
     2574phenomenological model for <span class=SpellE>microstrain</span> which has 9
     2575terms for monoclinic structures. Check all the boxes for it and press <b
    25652576style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25662577mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reset</span></b>.
     
    25692580
    25702581<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2571  id="Picture_x0020_55" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:402pt;
    2572  height:375pt;visibility:visible;mso-wrap-style:square'>
    2573  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image046.png" o:title=""/>
    2574 </v:shape><![endif]--><![if !vml]><img width=536 height=500
    2575 src="Charge%20Flipping%20-%20sucrose_files/image046.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2582 id="Picture_x0020_74" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     2583 height:305.25pt;visibility:visible;mso-wrap-style:square'>
     2584 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image112.png" o:title=""/>
     2585</v:shape><![endif]--><![if !vml]><img width=624 height=407
     2586src="Charge%20Flipping%20-%20sucrose_files/image113.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
    25762587
    25772588<p class=MsoNormal>Do a <b style='mso-bidi-font-weight:normal'><span
     
    25912602
    25922603<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2593  id="Picture_x0020_56" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:402pt;
    2594  height:375pt;visibility:visible;mso-wrap-style:square'>
    2595  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image047.png" o:title=""/>
    2596 </v:shape><![endif]--><![if !vml]><img width=536 height=500
    2597 src="Charge%20Flipping%20-%20sucrose_files/image047.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
    2598 
    2599 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2600  id="Picture_x0020_58" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    2601  height:450pt;visibility:visible;mso-wrap-style:square'>
    2602  <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image048.png" o:title=""/>
    2603 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2604 src="Charge%20Flipping%20-%20sucrose_files/image048.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
     2604 id="Picture_x0020_75" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
     2605 height:305.25pt;visibility:visible;mso-wrap-style:square'>
     2606 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image114.png" o:title=""/>
     2607</v:shape><![endif]--><![if !vml]><img width=624 height=407
     2608src="Charge%20Flipping%20-%20sucrose_files/image115.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
     2609
     2610<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2611 id="Picture_x0020_76" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:357pt;
     2612 height:378.75pt;visibility:visible;mso-wrap-style:square'>
     2613 <v:imagedata src="Charge%20Flipping%20-%20sucrose_files/image116.png" o:title=""/>
     2614</v:shape><![endif]--><![if !vml]><img width=476 height=505
     2615src="Charge%20Flipping%20-%20sucrose_files/image117.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
    26052616
    26062617<p class=MsoNormal>This completes the exercise.</p>
  • Tutorials/CFsucrose/Charge Flipping - sucrose_files/filelist.xml

    r1941 r2991  
    55 <o:File HRef="themedata.thmx"/>
    66 <o:File HRef="colorschememapping.xml"/>
    7  <o:File HRef="image001.png"/>
    8  <o:File HRef="image002.png"/>
    9  <o:File HRef="image003.png"/>
    10  <o:File HRef="image004.png"/>
    11  <o:File HRef="image005.png"/>
    12  <o:File HRef="image006.png"/>
    13  <o:File HRef="image007.png"/>
    14  <o:File HRef="image008.png"/>
    15  <o:File HRef="image009.png"/>
    16  <o:File HRef="image010.png"/>
    17  <o:File HRef="image011.png"/>
    18  <o:File HRef="image012.png"/>
    19  <o:File HRef="image013.jpg"/>
    20  <o:File HRef="image014.png"/>
    21  <o:File HRef="image015.jpg"/>
    22  <o:File HRef="image016.png"/>
    23  <o:File HRef="image017.png"/>
    24  <o:File HRef="image018.jpg"/>
    25  <o:File HRef="image019.png"/>
    26  <o:File HRef="image020.jpg"/>
    27  <o:File HRef="image021.png"/>
    28  <o:File HRef="image022.png"/>
    29  <o:File HRef="image023.png"/>
    30  <o:File HRef="image024.jpg"/>
    31  <o:File HRef="image025.png"/>
    32  <o:File HRef="image026.png"/>
    33  <o:File HRef="image027.jpg"/>
    34  <o:File HRef="image028.png"/>
    35  <o:File HRef="image029.png"/>
    36  <o:File HRef="image030.png"/>
    37  <o:File HRef="image031.png"/>
    38  <o:File HRef="image032.png"/>
    39  <o:File HRef="image033.png"/>
    40  <o:File HRef="image034.png"/>
     7 <o:File HRef="image049.png"/>
     8 <o:File HRef="image050.png"/>
     9 <o:File HRef="image051.png"/>
     10 <o:File HRef="image052.png"/>
     11 <o:File HRef="image053.png"/>
     12 <o:File HRef="image054.png"/>
     13 <o:File HRef="image055.png"/>
     14 <o:File HRef="image056.png"/>
     15 <o:File HRef="image057.png"/>
     16 <o:File HRef="image058.png"/>
     17 <o:File HRef="image059.png"/>
     18 <o:File HRef="image060.png"/>
     19 <o:File HRef="image061.png"/>
     20 <o:File HRef="image062.png"/>
     21 <o:File HRef="image063.png"/>
     22 <o:File HRef="image064.png"/>
     23 <o:File HRef="image065.png"/>
     24 <o:File HRef="image066.png"/>
     25 <o:File HRef="image067.png"/>
     26 <o:File HRef="image068.png"/>
     27 <o:File HRef="image069.png"/>
     28 <o:File HRef="image070.png"/>
     29 <o:File HRef="image071.png"/>
     30 <o:File HRef="image072.png"/>
     31 <o:File HRef="image073.png"/>
     32 <o:File HRef="image074.png"/>
     33 <o:File HRef="image075.png"/>
     34 <o:File HRef="image076.png"/>
     35 <o:File HRef="image077.png"/>
     36 <o:File HRef="image078.png"/>
     37 <o:File HRef="image079.png"/>
     38 <o:File HRef="image080.png"/>
     39 <o:File HRef="image081.png"/>
     40 <o:File HRef="image082.png"/>
     41 <o:File HRef="image083.png"/>
     42 <o:File HRef="image084.png"/>
     43 <o:File HRef="image085.png"/>
     44 <o:File HRef="image086.png"/>
     45 <o:File HRef="image087.png"/>
     46 <o:File HRef="image088.png"/>
     47 <o:File HRef="image089.png"/>
     48 <o:File HRef="image090.png"/>
     49 <o:File HRef="image091.png"/>
     50 <o:File HRef="image092.png"/>
     51 <o:File HRef="image093.png"/>
     52 <o:File HRef="image094.png"/>
     53 <o:File HRef="image095.png"/>
     54 <o:File HRef="image096.png"/>
     55 <o:File HRef="image097.png"/>
     56 <o:File HRef="image098.png"/>
     57 <o:File HRef="image099.png"/>
     58 <o:File HRef="image100.png"/>
    4159 <o:File HRef="image035.png"/>
    42  <o:File HRef="image036.png"/>
    43  <o:File HRef="image037.jpg"/>
    44  <o:File HRef="image038.png"/>
    45  <o:File HRef="image039.jpg"/>
     60 <o:File HRef="image101.png"/>
     61 <o:File HRef="image102.png"/>
     62 <o:File HRef="image103.png"/>
     63 <o:File HRef="image104.png"/>
    4664 <o:File HRef="image040.png"/>
    47  <o:File HRef="image041.jpg"/>
     65 <o:File HRef="image105.jpg"/>
    4866 <o:File HRef="image042.png"/>
    49  <o:File HRef="image043.png"/>
    50  <o:File HRef="image044.png"/>
    51  <o:File HRef="image045.png"/>
    52  <o:File HRef="image046.png"/>
    53  <o:File HRef="image047.png"/>
    54  <o:File HRef="image048.png"/>
     67 <o:File HRef="image106.png"/>
     68 <o:File HRef="image107.png"/>
     69 <o:File HRef="image108.png"/>
     70 <o:File HRef="image109.png"/>
     71 <o:File HRef="image110.png"/>
     72 <o:File HRef="image111.png"/>
     73 <o:File HRef="image112.png"/>
     74 <o:File HRef="image113.png"/>
     75 <o:File HRef="image114.png"/>
     76 <o:File HRef="image115.png"/>
     77 <o:File HRef="image116.png"/>
     78 <o:File HRef="image117.png"/>
    5579 <o:File HRef="filelist.xml"/>
    5680</xml>
  • Tutorials/CFsucrose/Charge Flipping - sucrose_files/item0054.xml

    r1941 r2991  
    1 <b:Sources SelectedStyle="\APASixthEditionOfficeOnline.xsl" StyleName="APA" Version="6" xmlns:b="http://schemas.openxmlformats.org/officeDocument/2006/bibliography" xmlns="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"></b:Sources>
     1<?xml version="1.0" encoding="UTF-8" standalone="no"?><b:Sources SelectedStyle="\APASixthEditionOfficeOnline.xsl" StyleName="APA" Version="6" xmlns:b="http://schemas.openxmlformats.org/officeDocument/2006/bibliography" xmlns="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"></b:Sources>
  • Tutorials/CFsucrose/Charge Flipping - sucrose_files/props055.xml

    r1941 r2991  
    11<?xml version="1.0" encoding="UTF-8" standalone="no"?>
    2 <ds:datastoreItem ds:itemID="{E42C69FB-15EA-4C45-B4E5-09B4AE141663}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
     2<ds:datastoreItem ds:itemID="{B942B4A8-12FC-4F94-8395-5FC1CFADF609}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
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