Changeset 5259


Ignore:
Timestamp:
Apr 5, 2022 9:02:31 AM (12 months ago)
Author:
vondreele
Message:

add '?' to sequential results display
add stuff to help/gsasII.html

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIseqGUI.py

    r5255 r5259  
    4040import GSASIIexprGUI as G2exG
    4141import GSASIIctrlGUI as G2G
     42WACV = wx.ALIGN_CENTER_VERTICAL
    4243
    4344#####  Display of Sequential Results ##########################################
     
    15111512    G2frame.dataDisplay = G2G.GSGrid(parent=G2frame.dataWindow)
    15121513    G2frame.dataDisplay.SetScrollRate(10,10)
    1513     G2frame.dataWindow.GetSizer().Add(G2frame.dataDisplay,1,wx.ALL|wx.EXPAND)
     1514    mainSizer = wx.BoxSizer(wx.VERTICAL)
     1515    topSizer = wx.BoxSizer(wx.HORIZONTAL)
     1516    topSizer.Add(wx.StaticText(G2frame.dataWindow,label='Sequential results:'),0,WACV)
     1517    topSizer.Add((100,-1),1,wx.EXPAND)
     1518    topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey))
     1519    mainSizer.Add(topSizer)
     1520    mainSizer.Add(G2frame.dataDisplay)
     1521    G2frame.dataWindow.GetSizer().Add(mainSizer)
    15141522    if histNames[0].startswith('PWDR'):
    15151523        #rowLabels = [str(i)+': '+l[5:30] for i,l in enumerate(histNames)]
  • trunk/help/gsasII.html

    r5257 r5259  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
    27   <o:Revision>181</o:Revision>
    28   <o:TotalTime>5681</o:TotalTime>
     27  <o:Revision>186</o:Revision>
     28  <o:TotalTime>6176</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2022-03-31T15:52:00Z</o:LastSaved>
     30  <o:LastSaved>2022-04-04T22:37:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>14672</o:Words>
    33   <o:Characters>83636</o:Characters>
     32  <o:Words>15749</o:Words>
     33  <o:Characters>89774</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>696</o:Lines>
    36   <o:Paragraphs>196</o:Paragraphs>
    37   <o:CharactersWithSpaces>98112</o:CharactersWithSpaces>
     35  <o:Lines>748</o:Lines>
     36  <o:Paragraphs>210</o:Paragraphs>
     37  <o:CharactersWithSpaces>105313</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
    4949 <w:WordDocument>
    5050  <w:Zoom>148</w:Zoom>
     51  <w:SpellingState>Clean</w:SpellingState>
     52  <w:GrammarState>Clean</w:GrammarState>
    5153  <w:TrackMoves>false</w:TrackMoves>
    5254  <w:TrackFormatting/>
     
    805807        font-style:italic;}
    806808h5
    807         {mso-style-noshow:yes;
    808         mso-style-priority:9;
     809        {mso-style-priority:9;
    809810        mso-style-qformat:yes;
    810811        mso-style-link:"Heading 5 Char";
     
    951952        mso-font-kerning:14.0pt;}
    952953a:link, span.MsoHyperlink
    953         {mso-style-priority:99;
     954        {mso-style-noshow:yes;
     955        mso-style-priority:99;
    954956        color:blue;
    955957        text-decoration:underline;
     
    11921194span.Heading5Char
    11931195        {mso-style-name:"Heading 5 Char";
    1194         mso-style-noshow:yes;
    11951196        mso-style-priority:9;
    11961197        mso-style-unhide:no;
     
    13051306        font-family:"Times New Roman",serif;
    13061307        mso-fareast-font-family:"Times New Roman";}
     1308span.SpellE
     1309        {mso-style-name:"";
     1310        mso-spl-e:yes;}
     1311span.GramE
     1312        {mso-style-name:"";
     1313        mso-gram-e:yes;}
    13071314.MsoChpDefault
    13081315        {mso-style-type:export-only;
     
    17691776        text-indent:-.25in;}
    17701777@list l8
     1778        {mso-list-id:1122378837;
     1779        mso-list-type:hybrid;
     1780        mso-list-template-ids:773368176 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1781@list l8:level1
     1782        {mso-level-tab-stop:none;
     1783        mso-level-number-position:left;
     1784        text-indent:-.25in;}
     1785@list l8:level2
     1786        {mso-level-number-format:alpha-lower;
     1787        mso-level-tab-stop:none;
     1788        mso-level-number-position:left;
     1789        text-indent:-.25in;}
     1790@list l8:level3
     1791        {mso-level-number-format:roman-lower;
     1792        mso-level-tab-stop:none;
     1793        mso-level-number-position:right;
     1794        text-indent:-9.0pt;}
     1795@list l8:level4
     1796        {mso-level-tab-stop:none;
     1797        mso-level-number-position:left;
     1798        text-indent:-.25in;}
     1799@list l8:level5
     1800        {mso-level-number-format:alpha-lower;
     1801        mso-level-tab-stop:none;
     1802        mso-level-number-position:left;
     1803        text-indent:-.25in;}
     1804@list l8:level6
     1805        {mso-level-number-format:roman-lower;
     1806        mso-level-tab-stop:none;
     1807        mso-level-number-position:right;
     1808        text-indent:-9.0pt;}
     1809@list l8:level7
     1810        {mso-level-tab-stop:none;
     1811        mso-level-number-position:left;
     1812        text-indent:-.25in;}
     1813@list l8:level8
     1814        {mso-level-number-format:alpha-lower;
     1815        mso-level-tab-stop:none;
     1816        mso-level-number-position:left;
     1817        text-indent:-.25in;}
     1818@list l8:level9
     1819        {mso-level-number-format:roman-lower;
     1820        mso-level-tab-stop:none;
     1821        mso-level-number-position:right;
     1822        text-indent:-9.0pt;}
     1823@list l9
    17711824        {mso-list-id:1345286479;
    17721825        mso-list-template-ids:1682236840;}
    1773 @list l8:level1
     1826@list l9:level1
    17741827        {mso-level-tab-stop:.5in;
    17751828        mso-level-number-position:left;
    17761829        text-indent:-.25in;}
    1777 @list l8:level2
     1830@list l9:level2
    17781831        {mso-level-number-format:bullet;
    17791832        mso-level-text:o;
     
    17841837        font-family:"Courier New";
    17851838        mso-bidi-font-family:"Times New Roman";}
    1786 @list l8:level3
     1839@list l9:level3
    17871840        {mso-level-tab-stop:1.5in;
    17881841        mso-level-number-position:left;
    17891842        text-indent:-.25in;}
    1790 @list l8:level4
     1843@list l9:level4
    17911844        {mso-level-tab-stop:2.0in;
    17921845        mso-level-number-position:left;
    17931846        text-indent:-.25in;}
    1794 @list l8:level5
     1847@list l9:level5
    17951848        {mso-level-tab-stop:2.5in;
    17961849        mso-level-number-position:left;
    17971850        text-indent:-.25in;}
    1798 @list l8:level6
     1851@list l9:level6
    17991852        {mso-level-tab-stop:3.0in;
    18001853        mso-level-number-position:left;
    18011854        text-indent:-.25in;}
    1802 @list l8:level7
     1855@list l9:level7
    18031856        {mso-level-tab-stop:3.5in;
    18041857        mso-level-number-position:left;
    18051858        text-indent:-.25in;}
    1806 @list l8:level8
     1859@list l9:level8
    18071860        {mso-level-tab-stop:4.0in;
    18081861        mso-level-number-position:left;
    18091862        text-indent:-.25in;}
    1810 @list l8:level9
     1863@list l9:level9
    18111864        {mso-level-tab-stop:4.5in;
    18121865        mso-level-number-position:left;
    18131866        text-indent:-.25in;}
    1814 @list l9
     1867@list l10
    18151868        {mso-list-id:1394309879;
    18161869        mso-list-template-ids:326264828;}
    1817 @list l9:level1
     1870@list l10:level1
    18181871        {mso-level-tab-stop:none;
    18191872        mso-level-number-position:left;
    18201873        text-indent:-.25in;}
    1821 @list l9:level2
     1874@list l10:level2
    18221875        {mso-level-number-format:alpha-lower;
    18231876        mso-level-tab-stop:1.0in;
     
    18281881        mso-ansi-font-weight:normal;
    18291882        mso-ansi-font-style:normal;}
    1830 @list l9:level3
     1883@list l10:level3
    18311884        {mso-level-tab-stop:1.5in;
    18321885        mso-level-number-position:left;
    18331886        text-indent:-.25in;}
    1834 @list l9:level4
     1887@list l10:level4
    18351888        {mso-level-number-format:alpha-lower;
    18361889        mso-level-tab-stop:2.0in;
    18371890        mso-level-number-position:left;
    18381891        text-indent:-.25in;}
    1839 @list l9:level5
     1892@list l10:level5
    18401893        {mso-level-tab-stop:2.5in;
    18411894        mso-level-number-position:left;
    18421895        text-indent:-.25in;}
    1843 @list l9:level6
     1896@list l10:level6
    18441897        {mso-level-tab-stop:3.0in;
    18451898        mso-level-number-position:left;
    18461899        text-indent:-.25in;}
    1847 @list l9:level7
     1900@list l10:level7
    18481901        {mso-level-tab-stop:3.5in;
    18491902        mso-level-number-position:left;
    18501903        text-indent:-.25in;}
    1851 @list l9:level8
     1904@list l10:level8
    18521905        {mso-level-tab-stop:4.0in;
    18531906        mso-level-number-position:left;
    18541907        text-indent:-.25in;}
    1855 @list l9:level9
     1908@list l10:level9
    18561909        {mso-level-tab-stop:4.5in;
    18571910        mso-level-number-position:left;
    18581911        text-indent:-.25in;}
    1859 @list l10
     1912@list l11
     1913        {mso-list-id:1413820461;
     1914        mso-list-type:hybrid;
     1915        mso-list-template-ids:2031237610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1916@list l11:level1
     1917        {mso-level-tab-stop:none;
     1918        mso-level-number-position:left;
     1919        margin-left:.25in;
     1920        text-indent:-.25in;}
     1921@list l11:level2
     1922        {mso-level-number-format:alpha-lower;
     1923        mso-level-tab-stop:none;
     1924        mso-level-number-position:left;
     1925        margin-left:.75in;
     1926        text-indent:-.25in;}
     1927@list l11:level3
     1928        {mso-level-number-format:roman-lower;
     1929        mso-level-tab-stop:none;
     1930        mso-level-number-position:right;
     1931        margin-left:1.25in;
     1932        text-indent:-9.0pt;}
     1933@list l11:level4
     1934        {mso-level-tab-stop:none;
     1935        mso-level-number-position:left;
     1936        margin-left:1.75in;
     1937        text-indent:-.25in;}
     1938@list l11:level5
     1939        {mso-level-number-format:alpha-lower;
     1940        mso-level-tab-stop:none;
     1941        mso-level-number-position:left;
     1942        margin-left:2.25in;
     1943        text-indent:-.25in;}
     1944@list l11:level6
     1945        {mso-level-number-format:roman-lower;
     1946        mso-level-tab-stop:none;
     1947        mso-level-number-position:right;
     1948        margin-left:2.75in;
     1949        text-indent:-9.0pt;}
     1950@list l11:level7
     1951        {mso-level-tab-stop:none;
     1952        mso-level-number-position:left;
     1953        margin-left:3.25in;
     1954        text-indent:-.25in;}
     1955@list l11:level8
     1956        {mso-level-number-format:alpha-lower;
     1957        mso-level-tab-stop:none;
     1958        mso-level-number-position:left;
     1959        margin-left:3.75in;
     1960        text-indent:-.25in;}
     1961@list l11:level9
     1962        {mso-level-number-format:roman-lower;
     1963        mso-level-tab-stop:none;
     1964        mso-level-number-position:right;
     1965        margin-left:4.25in;
     1966        text-indent:-9.0pt;}
     1967@list l12
    18601968        {mso-list-id:1510100798;
    18611969        mso-list-template-ids:326264828;}
    1862 @list l10:level1
     1970@list l12:level1
    18631971        {mso-level-tab-stop:none;
    18641972        mso-level-number-position:left;
    18651973        margin-left:.75in;
    18661974        text-indent:-.25in;}
    1867 @list l10:level2
     1975@list l12:level2
    18681976        {mso-level-number-format:alpha-lower;
    18691977        mso-level-tab-stop:1.25in;
     
    18751983        mso-ansi-font-weight:normal;
    18761984        mso-ansi-font-style:normal;}
    1877 @list l10:level3
     1985@list l12:level3
    18781986        {mso-level-tab-stop:1.75in;
    18791987        mso-level-number-position:left;
    18801988        margin-left:1.75in;
    18811989        text-indent:-.25in;}
    1882 @list l10:level4
     1990@list l12:level4
    18831991        {mso-level-number-format:alpha-lower;
    18841992        mso-level-tab-stop:2.25in;
     
    18861994        margin-left:2.25in;
    18871995        text-indent:-.25in;}
    1888 @list l10:level5
     1996@list l12:level5
    18891997        {mso-level-tab-stop:2.75in;
    18901998        mso-level-number-position:left;
    18911999        margin-left:2.75in;
    18922000        text-indent:-.25in;}
    1893 @list l10:level6
     2001@list l12:level6
    18942002        {mso-level-tab-stop:3.25in;
    18952003        mso-level-number-position:left;
    18962004        margin-left:3.25in;
    18972005        text-indent:-.25in;}
    1898 @list l10:level7
     2006@list l12:level7
    18992007        {mso-level-tab-stop:3.75in;
    19002008        mso-level-number-position:left;
    19012009        margin-left:3.75in;
    19022010        text-indent:-.25in;}
    1903 @list l10:level8
     2011@list l12:level8
    19042012        {mso-level-tab-stop:4.25in;
    19052013        mso-level-number-position:left;
    19062014        margin-left:4.25in;
    19072015        text-indent:-.25in;}
    1908 @list l10:level9
     2016@list l12:level9
    19092017        {mso-level-tab-stop:4.75in;
    19102018        mso-level-number-position:left;
    19112019        margin-left:4.75in;
    19122020        text-indent:-.25in;}
    1913 @list l11
     2021@list l13
    19142022        {mso-list-id:1580553544;
    19152023        mso-list-template-ids:-615735862;}
    1916 @list l11:level1
     2024@list l13:level1
    19172025        {mso-level-tab-stop:.5in;
    19182026        mso-level-number-position:left;
    19192027        text-indent:-.25in;}
    1920 @list l11:level2
     2028@list l13:level2
    19212029        {mso-level-tab-stop:1.0in;
    19222030        mso-level-number-position:left;
    19232031        text-indent:-.25in;}
    1924 @list l11:level3
     2032@list l13:level3
    19252033        {mso-level-tab-stop:1.5in;
    19262034        mso-level-number-position:left;
    19272035        text-indent:-.25in;}
    1928 @list l11:level4
     2036@list l13:level4
    19292037        {mso-level-tab-stop:2.0in;
    19302038        mso-level-number-position:left;
    19312039        text-indent:-.25in;}
    1932 @list l11:level5
     2040@list l13:level5
    19332041        {mso-level-tab-stop:2.5in;
    19342042        mso-level-number-position:left;
    19352043        text-indent:-.25in;}
    1936 @list l11:level6
     2044@list l13:level6
    19372045        {mso-level-tab-stop:3.0in;
    19382046        mso-level-number-position:left;
    19392047        text-indent:-.25in;}
    1940 @list l11:level7
     2048@list l13:level7
    19412049        {mso-level-tab-stop:3.5in;
    19422050        mso-level-number-position:left;
    19432051        text-indent:-.25in;}
    1944 @list l11:level8
     2052@list l13:level8
    19452053        {mso-level-tab-stop:4.0in;
    19462054        mso-level-number-position:left;
    19472055        text-indent:-.25in;}
    1948 @list l11:level9
     2056@list l13:level9
    19492057        {mso-level-tab-stop:4.5in;
    19502058        mso-level-number-position:left;
    19512059        text-indent:-.25in;}
    1952 @list l12
     2060@list l14
    19532061        {mso-list-id:1592473738;
    19542062        mso-list-template-ids:-2051508038;}
    1955 @list l12:level1
     2063@list l14:level1
    19562064        {mso-level-number-format:bullet;
    19572065        mso-level-text:;
     
    19612069        mso-ansi-font-size:10.0pt;
    19622070        font-family:Symbol;}
    1963 @list l12:level2
     2071@list l14:level2
    19642072        {mso-level-number-format:bullet;
    19652073        mso-level-text:o;
     
    19702078        font-family:"Courier New";
    19712079        mso-bidi-font-family:"Times New Roman";}
    1972 @list l12:level3
     2080@list l14:level3
    19732081        {mso-level-number-format:bullet;
    19742082        mso-level-text:;
     
    19782086        mso-ansi-font-size:10.0pt;
    19792087        font-family:Wingdings;}
    1980 @list l12:level4
     2088@list l14:level4
    19812089        {mso-level-number-format:bullet;
    19822090        mso-level-text:;
     
    19862094        mso-ansi-font-size:10.0pt;
    19872095        font-family:Wingdings;}
    1988 @list l12:level5
     2096@list l14:level5
    19892097        {mso-level-number-format:bullet;
    19902098        mso-level-text:;
     
    19942102        mso-ansi-font-size:10.0pt;
    19952103        font-family:Wingdings;}
    1996 @list l12:level6
     2104@list l14:level6
    19972105        {mso-level-number-format:bullet;
    19982106        mso-level-text:;
     
    20022110        mso-ansi-font-size:10.0pt;
    20032111        font-family:Wingdings;}
    2004 @list l12:level7
     2112@list l14:level7
    20052113        {mso-level-number-format:bullet;
    20062114        mso-level-text:;
     
    20102118        mso-ansi-font-size:10.0pt;
    20112119        font-family:Wingdings;}
    2012 @list l12:level8
     2120@list l14:level8
    20132121        {mso-level-number-format:bullet;
    20142122        mso-level-text:;
     
    20182126        mso-ansi-font-size:10.0pt;
    20192127        font-family:Wingdings;}
    2020 @list l12:level9
     2128@list l14:level9
    20212129        {mso-level-number-format:bullet;
    20222130        mso-level-text:;
     
    20262134        mso-ansi-font-size:10.0pt;
    20272135        font-family:Wingdings;}
    2028 @list l13
     2136@list l15
     2137        {mso-list-id:1669404025;
     2138        mso-list-type:hybrid;
     2139        mso-list-template-ids:-1814001090 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     2140@list l15:level1
     2141        {mso-level-number-format:alpha-lower;
     2142        mso-level-tab-stop:none;
     2143        mso-level-number-position:left;
     2144        margin-left:1.0in;
     2145        text-indent:-.25in;
     2146        mso-ansi-font-weight:normal;}
     2147@list l15:level2
     2148        {mso-level-tab-stop:1.0in;
     2149        mso-level-number-position:left;
     2150        text-indent:-.25in;}
     2151@list l15:level3
     2152        {mso-level-tab-stop:112.5pt;
     2153        mso-level-number-position:left;
     2154        margin-left:112.5pt;
     2155        text-indent:-.25in;}
     2156@list l15:level4
     2157        {mso-level-tab-stop:2.0in;
     2158        mso-level-number-position:left;
     2159        text-indent:-.25in;}
     2160@list l15:level5
     2161        {mso-level-tab-stop:2.5in;
     2162        mso-level-number-position:left;
     2163        text-indent:-.25in;}
     2164@list l15:level6
     2165        {mso-level-tab-stop:3.0in;
     2166        mso-level-number-position:left;
     2167        text-indent:-.25in;}
     2168@list l15:level7
     2169        {mso-level-tab-stop:3.5in;
     2170        mso-level-number-position:left;
     2171        text-indent:-.25in;}
     2172@list l15:level8
     2173        {mso-level-tab-stop:4.0in;
     2174        mso-level-number-position:left;
     2175        text-indent:-.25in;}
     2176@list l15:level9
     2177        {mso-level-tab-stop:4.5in;
     2178        mso-level-number-position:left;
     2179        text-indent:-.25in;}
     2180@list l16
    20292181        {mso-list-id:1734962708;
    20302182        mso-list-template-ids:-2097672882;}
    2031 @list l13:level1
     2183@list l16:level1
    20322184        {mso-level-tab-stop:.5in;
    20332185        mso-level-number-position:left;
    20342186        text-indent:-.25in;}
    2035 @list l13:level2
     2187@list l16:level2
    20362188        {mso-level-number-format:bullet;
    20372189        mso-level-text:o;
     
    20422194        font-family:"Courier New";
    20432195        mso-bidi-font-family:"Times New Roman";}
    2044 @list l13:level3
     2196@list l16:level3
    20452197        {mso-level-tab-stop:1.5in;
    20462198        mso-level-number-position:left;
    20472199        text-indent:-.25in;}
    2048 @list l13:level4
     2200@list l16:level4
    20492201        {mso-level-tab-stop:2.0in;
    20502202        mso-level-number-position:left;
    20512203        text-indent:-.25in;}
    2052 @list l13:level5
     2204@list l16:level5
    20532205        {mso-level-tab-stop:2.5in;
    20542206        mso-level-number-position:left;
    20552207        text-indent:-.25in;}
    2056 @list l13:level6
     2208@list l16:level6
    20572209        {mso-level-tab-stop:3.0in;
    20582210        mso-level-number-position:left;
    20592211        text-indent:-.25in;}
    2060 @list l13:level7
     2212@list l16:level7
    20612213        {mso-level-tab-stop:3.5in;
    20622214        mso-level-number-position:left;
    20632215        text-indent:-.25in;}
    2064 @list l13:level8
     2216@list l16:level8
    20652217        {mso-level-tab-stop:4.0in;
    20662218        mso-level-number-position:left;
    20672219        text-indent:-.25in;}
    2068 @list l13:level9
     2220@list l16:level9
    20692221        {mso-level-tab-stop:4.5in;
    20702222        mso-level-number-position:left;
    20712223        text-indent:-.25in;}
    2072 @list l14
    2073         {mso-list-id:1773695911;
    2074         mso-list-type:hybrid;
    2075         mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2076 @list l14:level1
    2077         {mso-level-tab-stop:none;
    2078         mso-level-number-position:left;
    2079         margin-left:.75in;
    2080         text-indent:-.25in;}
    2081 @list l14:level2
    2082         {mso-level-number-format:alpha-lower;
    2083         mso-level-tab-stop:none;
    2084         mso-level-number-position:left;
    2085         margin-left:1.25in;
    2086         text-indent:-.25in;}
    2087 @list l14:level3
    2088         {mso-level-number-format:roman-lower;
    2089         mso-level-tab-stop:none;
    2090         mso-level-number-position:right;
    2091         margin-left:1.75in;
    2092         text-indent:-9.0pt;}
    2093 @list l14:level4
    2094         {mso-level-tab-stop:none;
    2095         mso-level-number-position:left;
    2096         margin-left:2.25in;
    2097         text-indent:-.25in;}
    2098 @list l14:level5
    2099         {mso-level-number-format:alpha-lower;
    2100         mso-level-tab-stop:none;
    2101         mso-level-number-position:left;
    2102         margin-left:2.75in;
    2103         text-indent:-.25in;}
    2104 @list l14:level6
    2105         {mso-level-number-format:roman-lower;
    2106         mso-level-tab-stop:none;
    2107         mso-level-number-position:right;
    2108         margin-left:3.25in;
    2109         text-indent:-9.0pt;}
    2110 @list l14:level7
    2111         {mso-level-tab-stop:none;
    2112         mso-level-number-position:left;
    2113         margin-left:3.75in;
    2114         text-indent:-.25in;}
    2115 @list l14:level8
    2116         {mso-level-number-format:alpha-lower;
    2117         mso-level-tab-stop:none;
    2118         mso-level-number-position:left;
    2119         margin-left:4.25in;
    2120         text-indent:-.25in;}
    2121 @list l14:level9
    2122         {mso-level-number-format:roman-lower;
    2123         mso-level-tab-stop:none;
    2124         mso-level-number-position:right;
    2125         margin-left:4.75in;
    2126         text-indent:-9.0pt;}
    2127 @list l15
     2224@list l17
    21282225        {mso-list-id:1840269000;
    21292226        mso-list-type:hybrid;
    21302227        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2131 @list l15:level1
     2228@list l17:level1
    21322229        {mso-level-tab-stop:none;
    21332230        mso-level-number-position:left;
    21342231        text-indent:-.25in;}
    2135 @list l15:level2
     2232@list l17:level2
    21362233        {mso-level-number-format:alpha-lower;
    21372234        mso-level-tab-stop:none;
    21382235        mso-level-number-position:left;
    21392236        text-indent:-.25in;}
    2140 @list l15:level3
     2237@list l17:level3
    21412238        {mso-level-tab-stop:1.5in;
    21422239        mso-level-number-position:left;
    21432240        text-indent:-.25in;}
    2144 @list l15:level4
     2241@list l17:level4
    21452242        {mso-level-tab-stop:2.0in;
    21462243        mso-level-number-position:left;
    21472244        text-indent:-.25in;}
    2148 @list l15:level5
     2245@list l17:level5
    21492246        {mso-level-tab-stop:2.5in;
    21502247        mso-level-number-position:left;
    21512248        text-indent:-.25in;}
    2152 @list l15:level6
     2249@list l17:level6
    21532250        {mso-level-tab-stop:3.0in;
    21542251        mso-level-number-position:left;
    21552252        text-indent:-.25in;}
    2156 @list l15:level7
     2253@list l17:level7
    21572254        {mso-level-tab-stop:3.5in;
    21582255        mso-level-number-position:left;
    21592256        text-indent:-.25in;}
    2160 @list l15:level8
     2257@list l17:level8
    21612258        {mso-level-tab-stop:4.0in;
    21622259        mso-level-number-position:left;
    21632260        text-indent:-.25in;}
    2164 @list l15:level9
     2261@list l17:level9
    21652262        {mso-level-tab-stop:4.5in;
    21662263        mso-level-number-position:left;
    21672264        text-indent:-.25in;}
    2168 @list l16
     2265@list l18
    21692266        {mso-list-id:1842507328;
    21702267        mso-list-type:hybrid;
    21712268        mso-list-template-ids:-1318174824 -1646342092 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2172 @list l16:level1
     2269@list l18:level1
    21732270        {mso-level-tab-stop:none;
    21742271        mso-level-number-position:left;
    21752272        text-indent:-.25in;}
    2176 @list l16:level2
     2273@list l18:level2
    21772274        {mso-level-number-format:alpha-lower;
    21782275        mso-level-tab-stop:none;
    21792276        mso-level-number-position:left;
    21802277        text-indent:-.25in;}
    2181 @list l16:level3
     2278@list l18:level3
    21822279        {mso-level-number-format:roman-lower;
    21832280        mso-level-tab-stop:none;
    21842281        mso-level-number-position:right;
    21852282        text-indent:-9.0pt;}
    2186 @list l16:level4
     2283@list l18:level4
    21872284        {mso-level-tab-stop:none;
    21882285        mso-level-number-position:left;
    21892286        text-indent:-.25in;}
    2190 @list l16:level5
     2287@list l18:level5
    21912288        {mso-level-number-format:alpha-lower;
    21922289        mso-level-tab-stop:none;
    21932290        mso-level-number-position:left;
    21942291        text-indent:-.25in;}
    2195 @list l16:level6
     2292@list l18:level6
    21962293        {mso-level-number-format:roman-lower;
    21972294        mso-level-tab-stop:none;
    21982295        mso-level-number-position:right;
    21992296        text-indent:-9.0pt;}
    2200 @list l16:level7
     2297@list l18:level7
    22012298        {mso-level-tab-stop:none;
    22022299        mso-level-number-position:left;
    22032300        text-indent:-.25in;}
    2204 @list l16:level8
     2301@list l18:level8
    22052302        {mso-level-number-format:alpha-lower;
    22062303        mso-level-tab-stop:none;
    22072304        mso-level-number-position:left;
    22082305        text-indent:-.25in;}
    2209 @list l16:level9
     2306@list l18:level9
    22102307        {mso-level-number-format:roman-lower;
    22112308        mso-level-tab-stop:none;
    22122309        mso-level-number-position:right;
    22132310        text-indent:-9.0pt;}
    2214 @list l17
     2311@list l19
    22152312        {mso-list-id:1949777749;
    22162313        mso-list-template-ids:-863108910;}
    2217 @list l17:level1
     2314@list l19:level1
    22182315        {mso-level-tab-stop:.5in;
    22192316        mso-level-number-position:left;
    22202317        text-indent:-.25in;}
    2221 @list l17:level2
     2318@list l19:level2
    22222319        {mso-level-tab-stop:1.0in;
    22232320        mso-level-number-position:left;
    22242321        text-indent:-.25in;}
    2225 @list l17:level3
     2322@list l19:level3
    22262323        {mso-level-tab-stop:1.5in;
    22272324        mso-level-number-position:left;
    22282325        text-indent:-.25in;}
    2229 @list l17:level4
     2326@list l19:level4
    22302327        {mso-level-tab-stop:2.0in;
    22312328        mso-level-number-position:left;
    22322329        text-indent:-.25in;}
    2233 @list l17:level5
     2330@list l19:level5
    22342331        {mso-level-tab-stop:2.5in;
    22352332        mso-level-number-position:left;
    22362333        text-indent:-.25in;}
    2237 @list l17:level6
     2334@list l19:level6
    22382335        {mso-level-tab-stop:3.0in;
    22392336        mso-level-number-position:left;
    22402337        text-indent:-.25in;}
    2241 @list l17:level7
     2338@list l19:level7
    22422339        {mso-level-tab-stop:3.5in;
    22432340        mso-level-number-position:left;
    22442341        text-indent:-.25in;}
    2245 @list l17:level8
     2342@list l19:level8
    22462343        {mso-level-tab-stop:4.0in;
    22472344        mso-level-number-position:left;
    22482345        text-indent:-.25in;}
    2249 @list l17:level9
     2346@list l19:level9
    22502347        {mso-level-tab-stop:4.5in;
    22512348        mso-level-number-position:left;
    22522349        text-indent:-.25in;}
    2253 @list l18
     2350@list l20
    22542351        {mso-list-id:2021002967;
    22552352        mso-list-template-ids:449459044;}
    2256 @list l18:level1
     2353@list l20:level1
    22572354        {mso-level-tab-stop:.5in;
    22582355        mso-level-number-position:left;
    22592356        text-indent:-.25in;}
    2260 @list l18:level2
     2357@list l20:level2
    22612358        {mso-level-tab-stop:1.0in;
    22622359        mso-level-number-position:left;
    22632360        text-indent:-.25in;}
    2264 @list l18:level3
     2361@list l20:level3
    22652362        {mso-level-tab-stop:1.5in;
    22662363        mso-level-number-position:left;
    22672364        text-indent:-.25in;}
    2268 @list l18:level4
     2365@list l20:level4
    22692366        {mso-level-tab-stop:2.0in;
    22702367        mso-level-number-position:left;
    22712368        text-indent:-.25in;}
    2272 @list l18:level5
     2369@list l20:level5
    22732370        {mso-level-tab-stop:2.5in;
    22742371        mso-level-number-position:left;
    22752372        text-indent:-.25in;}
    2276 @list l18:level6
     2373@list l20:level6
    22772374        {mso-level-tab-stop:3.0in;
    22782375        mso-level-number-position:left;
    22792376        text-indent:-.25in;}
    2280 @list l18:level7
     2377@list l20:level7
    22812378        {mso-level-tab-stop:3.5in;
    22822379        mso-level-number-position:left;
    22832380        text-indent:-.25in;}
    2284 @list l18:level8
     2381@list l20:level8
    22852382        {mso-level-tab-stop:4.0in;
    22862383        mso-level-number-position:left;
    22872384        text-indent:-.25in;}
    2288 @list l18:level9
     2385@list l20:level9
    22892386        {mso-level-tab-stop:4.5in;
    22902387        mso-level-number-position:left;
    22912388        text-indent:-.25in;}
    2292 @list l19
     2389@list l21
    22932390        {mso-list-id:2052536215;
    22942391        mso-list-template-ids:326264828;}
    2295 @list l19:level1
     2392@list l21:level1
    22962393        {mso-level-tab-stop:none;
    22972394        mso-level-number-position:left;
    22982395        margin-left:.75in;
    22992396        text-indent:-.25in;}
    2300 @list l19:level2
     2397@list l21:level2
    23012398        {mso-level-number-format:alpha-lower;
    23022399        mso-level-tab-stop:1.25in;
     
    23082405        mso-ansi-font-weight:normal;
    23092406        mso-ansi-font-style:normal;}
    2310 @list l19:level3
     2407@list l21:level3
    23112408        {mso-level-tab-stop:1.75in;
    23122409        mso-level-number-position:left;
    23132410        margin-left:1.75in;
    23142411        text-indent:-.25in;}
    2315 @list l19:level4
     2412@list l21:level4
    23162413        {mso-level-number-format:alpha-lower;
    23172414        mso-level-tab-stop:2.25in;
     
    23192416        margin-left:2.25in;
    23202417        text-indent:-.25in;}
    2321 @list l19:level5
     2418@list l21:level5
    23222419        {mso-level-tab-stop:2.75in;
    23232420        mso-level-number-position:left;
    23242421        margin-left:2.75in;
    23252422        text-indent:-.25in;}
    2326 @list l19:level6
     2423@list l21:level6
    23272424        {mso-level-tab-stop:3.25in;
    23282425        mso-level-number-position:left;
    23292426        margin-left:3.25in;
    23302427        text-indent:-.25in;}
    2331 @list l19:level7
     2428@list l21:level7
    23322429        {mso-level-tab-stop:3.75in;
    23332430        mso-level-number-position:left;
    23342431        margin-left:3.75in;
    23352432        text-indent:-.25in;}
    2336 @list l19:level8
     2433@list l21:level8
    23372434        {mso-level-tab-stop:4.25in;
    23382435        mso-level-number-position:left;
    23392436        margin-left:4.25in;
    23402437        text-indent:-.25in;}
    2341 @list l19:level9
     2438@list l21:level9
    23422439        {mso-level-tab-stop:4.75in;
    23432440        mso-level-number-position:left;
    23442441        margin-left:4.75in;
    23452442        text-indent:-.25in;}
    2346 @list l20
     2443@list l22
    23472444        {mso-list-id:2095858496;
    23482445        mso-list-type:hybrid;
    23492446        mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2350 @list l20:level1
     2447@list l22:level1
    23512448        {mso-level-tab-stop:none;
    23522449        mso-level-number-position:left;
    23532450        text-indent:-.25in;}
    2354 @list l20:level2
     2451@list l22:level2
    23552452        {mso-level-tab-stop:1.0in;
    23562453        mso-level-number-position:left;
    23572454        text-indent:-.25in;}
    2358 @list l20:level3
     2455@list l22:level3
    23592456        {mso-level-tab-stop:1.5in;
    23602457        mso-level-number-position:left;
    23612458        text-indent:-.25in;}
    2362 @list l20:level4
     2459@list l22:level4
    23632460        {mso-level-tab-stop:2.0in;
    23642461        mso-level-number-position:left;
    23652462        text-indent:-.25in;}
    2366 @list l20:level5
     2463@list l22:level5
    23672464        {mso-level-tab-stop:2.5in;
    23682465        mso-level-number-position:left;
    23692466        text-indent:-.25in;}
    2370 @list l20:level6
     2467@list l22:level6
    23712468        {mso-level-tab-stop:3.0in;
    23722469        mso-level-number-position:left;
    23732470        text-indent:-.25in;}
    2374 @list l20:level7
     2471@list l22:level7
    23752472        {mso-level-tab-stop:3.5in;
    23762473        mso-level-number-position:left;
    23772474        text-indent:-.25in;}
    2378 @list l20:level8
     2475@list l22:level8
    23792476        {mso-level-tab-stop:4.0in;
    23802477        mso-level-number-position:left;
    23812478        text-indent:-.25in;}
    2382 @list l20:level9
     2479@list l22:level9
    23832480        {mso-level-tab-stop:4.5in;
    23842481        mso-level-number-position:left;
     
    24902587
    24912588<h2><a name="Data_tree"></a><a name=Tutorials><span style='mso-bookmark:Data_tree'><strong><span
    2492 style='mso-fareast-font-family:"Times New Roman"'>Learning GSAS-II: Tutorials</span></strong></span></a><span
     2589style='mso-fareast-font-family:"Times New Roman"'>Learning </span>GSAS</strong></span></a><span
     2590style='mso-bookmark:Tutorials'><span style='mso-bookmark:Data_tree'><strong><span
     2591style='mso-fareast-font-family:"Times New Roman"'>-II: Tutorials</span></strong></span></span><span
    24932592style='mso-bookmark:Tutorials'></span><span style='mso-bookmark:Data_tree'><span
    24942593style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h2>
     
    25092608<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    25102609"Times New Roman"'>The data tree shows contents of a GSAS-II project (which can
    2511 be read or saved as a .gpx file) in a hierarchical view. Clicking on any item
    2512 in the tree opens that information on the right side of the window in the
    2513 &quot;Data Editing&quot; section, where information in that item can be viewed
    2514 or edited. For example, the <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">&quot;Sample
    2515 Parameters&quot;</a> item under a ‘PWDR’ entry contains information about how
    2516 data were collected, such as the sample temperature <a
    2517 href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see below)</a>. The arrow keys
    2518 (up &amp; down) move the selection to successive entries in the data tree; both
    2519 the data window and the associated plot (if any) will change.<o:p></o:p></span></p>
     2610be read or saved as a .<span class=SpellE>gpx</span> file) in a hierarchical
     2611view. Clicking on any item in the tree opens that information on the right side
     2612of the window in the &quot;Data Editing&quot; section, where information in
     2613that item can be viewed or edited. For example, the <a
     2614href="gsasII-pwdr.html#PWDR_Sample_Parameters">&quot;Sample Parameters&quot;</a>
     2615item under a ‘PWDR’ entry contains information about how data were collected,
     2616such as the sample temperature <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see
     2617below)</a>. The arrow keys (up &amp; down) move the selection to successive
     2618entries in the data tree; both the data window and the associated plot (if any)
     2619will change.<o:p></o:p></span></p>
    25202620
    25212621<h4 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What
     
    25782678
    25792679<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><img
    2580 border=0 width=727 height=55 id="_x0000_i1128" src=graphbar.jpg
     2680border=0 width=727 height=55 id="_x0000_i1158" src=graphbar.jpg
    25812681alt="toolbar on plots"></span></p>
    25822682
     
    26742774
    26752775<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2676 "Times New Roman"'>{less than}+{greater than}</span></b><span style='mso-fareast-font-family:
    2677 "Times New Roman"'><o:p></o:p></span></p>
     2776"Times New Roman"'>{less <span class=GramE>than}+</span>{greater than}</span></b><span
     2777style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26782778
    26792779<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    26822782
    26832783<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2684 "Times New Roman"'>{greater than}+{less than}</span></b><span style='mso-fareast-font-family:
    2685 "Times New Roman"'><o:p></o:p></span></p>
     2784"Times New Roman"'>{greater <span class=GramE>than}+</span>{less than}</span></b><span
     2785style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26862786
    26872787<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    26902790
    26912791<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2692 "Times New Roman"'>{up arrow}/{down arrow}</span></b><span style='mso-fareast-font-family:
    2693 "Times New Roman"'><o:p></o:p></span></p>
     2792"Times New Roman"'>{up arrow}<span class=GramE>/{</span>down arrow}</span></b><span
     2793style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26942794
    26952795<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    26982798
    26992799<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2700 "Times New Roman"'>{down arrow}/{up arrow}</span></b><span style='mso-fareast-font-family:
    2701 "Times New Roman"'><o:p></o:p></span></p>
     2800"Times New Roman"'>{down arrow}<span class=GramE>/{</span>up arrow}</span></b><span
     2801style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    27022802
    27032803<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    27062806
    27072807<p class=MsoNormal style='margin-left:.5in'>Below the toolbar may be a status
    2708 bar that on the left may show either an instruction for a keyed input or a pull
    2709 down selection of keyed input; on the right may be displayed position dependent
    2710 information that is updated as the mouse is moved over the plot region.</p>
     2808bar that on the left may show either an instruction for a keyed input or a <span
     2809class=GramE>pull down</span> selection of keyed input; on the right may be
     2810displayed position dependent information that is updated as the mouse is moved
     2811over the plot region.</p>
    27112812
    27122813<div class=MsoNormal align=center style='text-align:center'><span
     
    27392840
    27402841<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2741 "Times New Roman"'>Open a previously saved GSAS-II project file
    2742 ({project}.gpx). If you currently have a project file open, you are asked if it
    2743 is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p>
    2744 
    2745 <p style='margin-left:.9in'>Note that as files are saved, copies of the
    2746 previous version are saved as backup files, named as {project}.bak{<i>i</i>}.gpx,
    2747 where <i>i</i> starts as 0 and is increased after each save operation. NB: you
    2748 may open a backup .gpx file (e.g. name.bak3.gpx) to return to a previous
    2749 version of your project, but if you do so, it is best to immediately use the <b'>Save
    2750 As... menu command (you may wish to use name.gpx to overwrite the current
    2751 version or select a new name.) If you forget specify a project name, then
    2752 name.bak3 will be considered the project name and backups will then be named
    2753 name.bak3.bak0.gpx, etc.</p>
     2842"Times New Roman"'>Open a previously saved GSAS-II project file ({project}.<span
     2843class=SpellE>gpx</span>). If you currently have a project file open, you are
     2844asked if it is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p>
     2845
     2846<p style='margin-left:.9in'>Note that as files are saved during a structure
     2847refinement, copies of the previous version are saved as backup files, named as
     2848{project}.<span class=SpellE>bak</span>{<span class=SpellE><i>i</i></span>}.<span
     2849class=SpellE>gpx</span>, where <span class=SpellE><i>i</i></span> starts as 0
     2850and is increased after each save operation. NB: you may open a backup .<span
     2851class=SpellE>gpx</span> file (<span class=GramE>e.g.</span> name.bak3.gpx) to
     2852return to a previous version of your project, but if you do so, it is best to
     2853immediately use the <b'>Save As... menu command (you may wish to use <span
     2854class=SpellE>name.gpx</span> to overwrite the current version or select a new
     2855name.) If you forget <span class=GramE>specify</span> a project name, then
     2856name.bak3 will be considered the project name and backups will then be named name.bak3.bak0.gpx,
     2857etc.</p>
    27542858
    27552859<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    27732877will be prompted for a new name in a file dialog (you may optionally change the
    27742878directory in that dialog). If the file exists, you will be asked if it is OK to
    2775 overwrite it. <o:p></o:p></span></p>
     2879overwrite it. The current project will be now named as the saved project name.<o:p></o:p></span></p>
    27762880
    27772881<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    27912895described in the <a href="#Preferences">Configuration Variables</a> section. <o:p></o:p></span></p>
    27922896
     2897<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     2898"Times New Roman"'>Edit proxy…<o:p></o:p></span></b></p>
     2899
     2900<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     2901"Times New Roman"'>Provides method for changing proxy address for GSAS-II
     2902(usually not required – see your computer administration if needed).<o:p></o:p></span></p>
     2903
     2904<p class=MsoNormal style='margin-left:49.5pt'><span class=SpellE><b><span
     2905style='mso-fareast-font-family:"Times New Roman"'>Ipython</span></b></span><b><span
     2906style='mso-fareast-font-family:"Times New Roman"'> console<o:p></o:p></span></b></p>
     2907
     2908<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     2909"Times New Roman"'>Debugging tool.<o:p></o:p></span></p>
     2910
     2911<p class=MsoNormal style='margin-left:49.5pt'><span class=SpellE><span
     2912class=GramE><b><span style='mso-fareast-font-family:"Times New Roman"'>wx.inspection</span></b></span></span><b><span
     2913style='mso-fareast-font-family:"Times New Roman"'> tool<o:p></o:p></span></b></p>
     2914
     2915<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     2916"Times New Roman"'>Debugging tool.<o:p></o:p></span></p>
     2917
    27932918<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    27942919"Times New Roman"'>Quit</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    27962921
    27972922<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2798 "Times New Roman"'>Exit the GSAS-II program. Discards any changes made to the
    2799 current project since the last save. You can also exit GSAS-II by pressing the
    2800 red X in the upper right (Windows) or left (Mac). <o:p></o:p></span></p>
     2923"Times New Roman"'>Exit the GSAS-II program. You will be asked if the project
     2924should be saved or not (Cancel aborts the quit). You can also exit GSAS-II by
     2925pressing the red X in the upper right (Windows) or left (Mac). Pressing the red
     2926X on the console will kill the GSAS-II run without any save.<o:p></o:p></span></p>
    28012927
    28022928<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    28132939<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    28142940"Times New Roman"'>Read in a list of powder pattern peak positions as either a
    2815 d-spacing table or a set of 2theta positions; these can be used in GSAS-II
    2816 powder pattern indexing. <o:p></o:p></span></p>
     2941d-spacing or 2</span><span style='font-family:Symbol;mso-ascii-font-family:
     2942"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-hansi-font-family:
     2943"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
     2944style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span><span
     2945style='mso-fareast-font-family:"Times New Roman"'> position table; these can be
     2946used in GSAS-II powder pattern indexing. They are distinguished by their order
     2947(highest d or smallest 2</span><span style='font-family:Symbol;mso-ascii-font-family:
     2948"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-hansi-font-family:
     2949"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
     2950style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span><span
     2951style='mso-fareast-font-family:"Times New Roman"'> first in table).<o:p></o:p></span></p>
    28172952
    28182953<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2819 "Times New Roman"'>Sum powder data</span></b><span style='mso-fareast-font-family:
     2954"Times New Roman"'>Sum or average powder data</span></b><span style='mso-fareast-font-family:
    28202955"Times New Roman"'> <o:p></o:p></span></p>
    28212956
    28222957<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    28232958"Times New Roman"'>Form the sum of previously read powder patterns; each with a
    2824 multiplier. Can be used to accumulate data, subtract background or empty
    2825 container patterns, etc. Patterns used to form the sum must be of identical
    2826 range and step size. Result is a new PWDR entry in the GSAS-II data tree. <o:p></o:p></span></p>
     2959multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span>
     2960or empty container patterns, etc. Patterns used to form the sum must be of
     2961identical range and step size. Result is a new PWDR entry in the GSAS-II data
     2962tree. <o:p></o:p></span></p>
    28272963
    28282964<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    28312967
    28322968<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2833 "Times New Roman"'>Form the sum of previously read 2-D images; each with a
    2834 multiplier. Can be used to accumulate data, subtract background or empty
    2835 container patterns, etc. Images used to form the sum must be of identical size
    2836 and source. Result is a new IMG entry in the GSAS-II data tree, and a GSAS-II
    2837 image file is written for future use. <o:p></o:p></span></p>
     2969"Times New Roman"'>Form the sum of previously read 2-D images; each with a multiplier.
     2970Can be used to accumulate data, subtract <span class=GramE>background</span> or
     2971empty container patterns, etc. Images used to form the sum must be of identical
     2972size and source. Result is a new IMG entry in the GSAS-II data tree, and a
     2973GSAS-II image file is written for future use as a python pickle file. <o:p></o:p></span></p>
    28382974
    28392975<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    28482984enter the space group symbol and then the lattice parameters. <br>
    28492985Note that nonstandard space group symbols are permitted; space group names must
    2850 have spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’). <o:p></o:p></span></p>
     2986have spaces between the axial fields (<span class=GramE>e.g.</span> use ‘P n a
     298721’ not ‘Pna21’). <o:p></o:p></span></p>
    28512988
    28522989<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    28532990"Times New Roman"'>Delete phase</span></b><span style='mso-fareast-font-family:
    2854 "Times New Roman"'> <o:p></o:p></span></p>
     2991"Times New Roman"'> <b>entries</b><o:p></o:p></span></p>
    28552992
    28562993<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    28592996
    28602997<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2861 "Times New Roman"'>Rename tree item</span></b><span style='mso-fareast-font-family:
     2998"Times New Roman"'>Rename tree entry</span></b><span style='mso-fareast-font-family:
    28622999"Times New Roman"'> <o:p></o:p></span></p>
    28633000
    28643001<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    28653002"Times New Roman"'>Rename a histogram entry. This should only be done before
    2866 the histogram is used in any phases: e.g. only rename data immediately after
    2867 reading. <o:p></o:p></span></p>
     3003the histogram is used in any phases: <span class=GramE>e.g.</span> only rename
     3004data immediately after reading. <o:p></o:p></span></p>
    28683005
    28693006<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2870 "Times New Roman"'>Delete tree item</span></b><span style='mso-fareast-font-family:
     3007"Times New Roman"'>Delete data entries</span></b><span style='mso-fareast-font-family:
    28713008"Times New Roman"'> <o:p></o:p></span></p>
    28723009
    28733010<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2874 "Times New Roman"'>This will remove an item from the data tree. A dialog box
    2875 with a list of choices for histograms is presented. Be sure to remove a
    2876 histograms from all phases before deleting it from the tree. <o:p></o:p></span></p>
     3011"Times New Roman"'>This will remove a data (<span class=GramE>e.g.</span> PWDR)
     3012item from the data tree. A dialog box with a list of choices for histograms is
     3013presented; it has filter capability to ease this process. Be sure to remove
     3014histograms from all phases before deleting them from the tree. <o:p></o:p></span></p>
     3015
     3016<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     3017"Times New Roman"'>Delete plots<o:p></o:p></span></b></p>
     3018
     3019<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     3020"Times New Roman"'>This will remove plots from the plot window. A dialog box
     3021with a list of choices for plots is presented.<o:p></o:p></span></p>
     3022
     3023<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     3024"Times New Roman"'>Delete sequential result entries<o:p></o:p></span></b></p>
     3025
     3026<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     3027"Times New Roman"'>This will remove any sequential results from the tree. A
     3028dialog box with a list of choices for entries is presented.<o:p></o:p></span></p>
    28773029
    28783030<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    28823034<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    28833035"Times New Roman"'>This will show child entries for specified type of items
    2884 (Images, Powder patterns, etc.)<o:p></o:p></span></p>
     3036(IMG, PWDR, etc.)<o:p></o:p></span></p>
    28853037
    28863038<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    28893041
    28903042<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2891 "Times New Roman"'>Move classes of Tree items around in the tree. Individual
    2892 top-level tree items can be moved using the left mouse button. <o:p></o:p></span></p>
     3043"Times New Roman"'>Move classes of Tree items (IMG, PWDR, Phase, etc.) around
     3044in the tree. Individual top-level tree items can be moved using the right mouse
     3045button. <o:p></o:p></span></p>
    28933046
    28943047<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    29113064
    29123065<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2913 "Times New Roman"'>View LS parms</span></b><span style='mso-fareast-font-family:
    2914 "Times New Roman"'> <o:p></o:p></span></p>
     3066"Times New Roman"'>View LS <span class=SpellE>parms</span></span></b><span
     3067style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    29153068
    29163069<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    29193072indicate parameters that are not refinable. The total number of refined
    29203073parameters is also shown at the top of the list. The value of each parameter is
    2921 also given. The parameter names are of the form ‘p:h:name:id’ where ‘p’ is the
    2922 phase index, ‘h’ is the histogram index and ‘id’ is the item index (if needed).
    2923 Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>
     3074also given. The parameter names are of the form ‘<span class=SpellE>p:h:name:id</span>’
     3075where ‘p’ is the phase index, ‘h’ is the histogram index and ‘id’ is the item
     3076index (if needed). Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>
    29243077
    29253078<p style='margin-left:.9in'>Note that for atom positions, the coordinate values
    2926 (named as ‘p::A<i>w</i>:n’, where p is the phase number, n is the atom number
    2927 and <i>w</i> is x, y or z) is not a refinable parameter, but the shift in the
    2928 value is. The refined parameters are ‘p::A<i>w</i>:n’. The reason this is done
    2929 is that by treating an atom position as x+dx,y+dy,z+dz where the “d” values indicate
    2930 shifts from the starting position and the shifts are refined rather than the
    2931 x,y, or z values is that this simplifies symmetry constraints. As an example,
    2932 suppose we have an atom on a symmetry constrained site, x,1/2-x,z. The process
    2933 needed to define this constraint, so that if x moves positively y has to move
    2934 negatively by the same amount would be messy. With refinement of shifts, all we
    2935 need to do is constrain dy (‘0::dAy:n’) to be equal to -dx (-1*‘0::dAx:n’). </p>
     3079(named as ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’,
     3080where p is the phase number, n is the atom number and <i>w</i> is x, y or z) is
     3081not a refinable parameter, but the shift in the value is. The refined
     3082parameters are ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’.
     3083The reason this is done is that by treating an atom position as <span
     3084class=SpellE>x+<span class=GramE>dx,y</span>+dy,z+dz</span> where the “d”
     3085values indicate shifts from the starting position and the shifts are refined
     3086rather than the <span class=SpellE>x,y</span>, or z values is that this
     3087simplifies symmetry constraints. As an example, suppose we have an atom on a
     3088symmetry constrained site, x,1/2-<span class=GramE>x,z.</span> The process
     3089needed to define this constraint, so that if x moves positively y <span
     3090class=GramE>has to</span> move negatively by the same amount would be messy.
     3091With refinement of shifts, all we need to do is constrain <span class=SpellE>dy</span>
     3092(‘<span class=GramE>0::</span><span class=SpellE>dAy:n</span>’) to be equal to
     3093-dx (-1*‘0::<span class=SpellE>dAx:n</span>’). </p>
    29363094
    29373095<p style='margin-left:.9in'>Press the window exit button to exit this dialog
     
    29393097
    29403098<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2941 "Times New Roman"'>Refine</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2942 <o:p></o:p></span></p>
     3099"Times New Roman"'>Refine/Sequential refine</span></b><span style='mso-fareast-font-family:
     3100"Times New Roman"'> <o:p></o:p></span></p>
    29433101
    29443102<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    29473105data tree item. <o:p></o:p></span></p>
    29483106
    2949 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2950 "Times New Roman"'>Sequential refine</span></b><span style='mso-fareast-font-family:
    2951 "Times New Roman"'> <o:p></o:p></span></p>
    2952 
    29533107<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2954 "Times New Roman"'>This starts a sequential refinement with the data sets
    2955 selected in the <b><a href="#Controls">Controls</a></b> data tree item.<o:p></o:p></span></p>
     3108"Times New Roman"'>This menu item name will reflect the choice of doing a
     3109sequential refinement selected in the <b><a href="#Controls">Controls</a></b>
     3110data tree item.<o:p></o:p></span></p>
    29563111
    29573112<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><span
    29583113style='mso-tab-count:1'>            </span><span style='mso-spacerun:yes'>    
    2959 </span><b>Run Fprime<o:p></o:p></b></span></p>
     3114</span><b>Run <span class=SpellE>Fprime</span><o:p></o:p></b></span></p>
    29603115
    29613116<p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family:
    2962 "Times New Roman"'>This run the utility routine Fprime that displays real and
    2963 imaginary components of the x-ray form factors for user selected elements as a
    2964 function of wavelength/energy. Allows an informed choice of wavelength for
    2965 resonant x-ray scattering experiments<o:p></o:p></span></p>
     3117"Times New Roman"'>This run the utility routine <span class=SpellE>Fprime</span>
     3118that displays real and imaginary components of the x-ray form factors for user
     3119selected elements as a function of wavelength/energy. Allows an informed choice
     3120of wavelength for resonant x-ray scattering experiments<o:p></o:p></span></p>
    29663121
    29673122<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    29743129
    29753130<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
    2976 "Times New Roman"'>Run PlotXNFF<o:p></o:p></span></b></p>
     3131"Times New Roman"'>Run <span class=SpellE>PlotXNFF</span><o:p></o:p></span></b></p>
    29773132
    29783133<p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family:
    2979 "Times New Roman"'>This runs the utility routine PlotXNFF which displays
    2980 resonant (if any) neutron scattering lengths for all isotopes of a selected
    2981 element. It also displays the x-ray and magnetic neutron form factors for all
    2982 valences (if any) for this element.<o:p></o:p></span></p>
     3134"Times New Roman"'>This runs the utility routine <span class=SpellE>PlotXNFF</span>
     3135which displays resonant (if any) neutron scattering lengths for all isotopes of
     3136a selected element. It also displays the x-ray and magnetic neutron form
     3137factors for all valences (if any) for this element.<o:p></o:p></span></p>
    29833138
    29843139<ol start=4 type=1>
     
    29923147information from external files that can be created and customized easily. See
    29933148the <a href="https://gsas-ii.readthedocs.io/en/latest/imports.html">GSAS-II
    2994 Import Modules section</a> of the <a href="#Programmers"><strong>Programmers
    2995 documentation</strong></a> for more information on this. Since it is easy to
    2996 support new formats, the documentation below may not list all supported
    2997 formats. </p>
     3149Import Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong>
     3150documentation</strong></a> for more information on this. Since it is easy to support
     3151new formats, the documentation below may not list all supported formats. </p>
    29983152
    29993153<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    30063160when selected with the mouse shows further submenus with specific imports that
    30073161are available. Any of these files can be accessed from a zip file. GSAS-II can
    3008 read many different image file formats including MAR345 files, Quantum ADSC
    3009 files, and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of
    3010 these formats have data fields that should contain relevant information for the
    3011 exposure (e.g. wavelength), these are rarely filled in correctly by the data
    3012 acquisition software. Thus, you should have separately noted this information
    3013 as it will be needed. NB: gain maps can be imported but they must be 1000*the
    3014 gain value (typically ~1) as integers; GSAS-II will rescale the gain map by
     3162read many different <span class=GramE>image</span> file formats including
     3163MAR345 files, Quantum ADSC files, and tiff files from Perkin-Elmer, Pilatus, and
     3164GE. Although many of these formats have data fields that should contain
     3165relevant information for the exposure (<span class=GramE>e.g.</span>
     3166wavelength), these are rarely filled in correctly by the data acquisition
     3167software. Thus, you should have separately noted this information as it will be
     3168needed. In some <span class=GramE>cases</span> this information may be in a
     3169separate “metadata” file; GSAS-II will look for this and attempt to open it as
     3170well as <span class=SpellE>th</span> <span class=SpellE>eimage</span> file. <o:p></o:p></span></p>
     3171
     3172<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     3173"Times New Roman"'>NB: gain maps can be imported but they must be 1000*the gain
     3174value (typically ~1) as integers; if used, GSAS-II will rescale the gain map by
    301531751/1000 and apply it to the image.<o:p></o:p></span></p>
    30163176
     
    30213181<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    30223182"Times New Roman"'>Creates a new phase by reading unit cell/symmetry/atom
    3023 coordinate information. GSAS-II can read information from a number of different
    3024 format files including: <o:p></o:p></span></p>
    3025 
    3026 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3027 "Times New Roman"'>GSAS .EXP <o:p></o:p></span></p>
     3183coordinate information. GSAS-II can read information from <span class=GramE>a
     3184number of</span> different format files including: <o:p></o:p></span></p>
     3185
     3186<p class=MsoNormal style='margin-left:.9in'><span class=GramE><span
     3187style='mso-fareast-font-family:"Times New Roman"'>GSAS .EXP</span></span><span
     3188style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    30283189
    30293190<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    3030 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file
    3031 (name.EXP). The file name is found in a directory dialog; you can change
    3032 directories as needed. Only .EXP (or .exp) file names are shown. If the
    3033 selected file has more than one phase, a dialog is shown with the choices; only
     3191"Times New Roman"'>This reads one phase from a (old) <span class=SpellE>gsas</span>
     3192experiment file (<span class=SpellE>name.EXP</span>). The file name is found in
     3193a directory dialog; you can change directories as needed. <span class=GramE>Only
     3194.EXP</span> (or .exp) file names are shown. If the selected file has more than
     3195one phase, a dialog is shown with the <span class=GramE>choices;</span> only
    30343196one can be chosen. If you want more than one, redo this command. After
    30353197selecting a phase, a dialog box is shown with the proposed phase name. You can
     
    30413203<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    30423204"Times New Roman"'>This reads the macromolecular phase information from a
    3043 Protein Data Base file (name.PDB or name.ENT). The file name is found in a
    3044 directory dialog; you can change directories as needed. Only .PDB (or .pdb) or
    3045 .ENT (or .ent) file names are shown. Be careful that the space group symbol on
    3046 the ‘CRYST1’ record in the PDB file follows the GSAS-II conventions (e.g. with
    3047 spaces between axial fields). A dialog box is shown with the proposed phase
    3048 name. You can change it if desired. <o:p></o:p></span></p>
     3205Protein Data Base file (name.PDB or <span class=SpellE>name.ENT</span>). The
     3206file name is found in a directory dialog; you can change directories as needed.
     3207Only .PDB (or .<span class=SpellE>pdb</span>) <span class=GramE>or .ENT</span>
     3208(or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
     3209space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II
     3210conventions (<span class=GramE>e.g.</span> with spaces between axial fields). A
     3211dialog box is shown with the proposed phase name. You can change it if desired.
     3212<o:p></o:p></span></p>
    30493213
    30503214<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    30533217<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    30543218"Times New Roman"'>This reads one phase from a Crystallographic Information
    3055 File ({name}.CIF (or .cif). The file name is found in a directory dialog; you
    3056 can change directories as needed. If the selected file has more than one phase,
    3057 a dialog is shown with the choices; only one can be chosen. If you want more
     3219File ({name<span class=GramE>}.CIF</span> (or .<span class=SpellE>cif</span>).
     3220The file name is found in a directory dialog; you can change directories as
     3221needed. If the selected file has more than one phase, a dialog is shown with
     3222the <span class=GramE>choices;</span> only one can be chosen. If you want more
    30583223than one, redo this command. After selecting a phase, a dialog box is shown
    30593224with the proposed phase name. You can change it if desired. <o:p></o:p></span></p>
    30603225
    30613226<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3062 "Times New Roman"'>GSAS-II .gpx file <o:p></o:p></span></p>
     3227"Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p>
    30633228
    30643229<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    3065 "Times New Roman"'>This reads one phase from a GSAS-II project file
    3066 ({name}.gpx). The file name is found in a directory dialog; you can change
    3067 directories as needed. If the selected file has more than one phase, a dialog
    3068 is shown with the choices; If you want more than one, redo this command. After
    3069 selecting a phase, a dialog box is shown with the proposed phase name. You can
    3070 change it if desired. <o:p></o:p></span></p>
     3230"Times New Roman"'>This reads one phase from a GSAS-II project file ({name}.<span
     3231class=SpellE>gpx</span>). The file name is found in a directory dialog; you can
     3232change directories as needed. If the selected file has more than one phase, a
     3233dialog is shown with the choices; If you want more than one, redo this command.
     3234After selecting a phase, a dialog box is shown with the proposed phase name.
     3235You can change it if desired. <o:p></o:p></span></p>
    30713236
    30723237<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    30773242formats as described above. On occasion, this command may not succeed in
    30783243correctly determining a file format. If it fails, retry by selecting the
    3079 correct format from the list. <o:p></o:p></span></p>
     3244correct format from the list.<o:p></o:p></span></p>
     3245
     3246<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     3247"Times New Roman"'><span style='mso-spacerun:yes'> </span><o:p></o:p></span></p>
     3248
     3249<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     3250"Times New Roman"'>Other formats currently available for import include JANA
     3251m50, ICDD str, SHELX ins &amp; res (NB: SHELX files do not contain the space
     3252group symbol; you must set it after import), &amp; RMCProfile rmc6f files.<o:p></o:p></span></p>
    30803253
    30813254<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    30883261needed for processing a powder diffraction data set, such as data type,
    30893262calibration constants (such as wavelength) and default profile parameters are
    3090 read from a separate file, either a (old) GSAS instrument parameter file
    3091 (usually .prm, .ins or .inst extension) or a new GSAS-II .instparm file. <o:p></o:p></span></p>
     3263read from a separate file, either a (old) GSAS instrument parameter file (<span
     3264class=GramE>usually .<span class=SpellE>prm</span></span>, .ins or .<span
     3265class=SpellE>inst</span> extension) or a new GSAS-II .<span class=SpellE>instparm</span>
     3266file. <o:p></o:p></span></p>
    30923267
    30933268<p style='margin-left:.9in'>Note that it is possible to apply corrections to
    30943269the 2-theta, intensity or weight values by adding a Python command(s) to the
    3095 instrument (.instprm) parameter with a variable named CorrectionCode. See the <tt><span
    3096 style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt> file
    3097 provided in the GSAS-II source directory for an example of how this is done. </p>
     3270instrument <span class=GramE>(.<span class=SpellE>instprm</span></span>)
     3271parameter with a variable named <span class=SpellE>CorrectionCode</span>. See
     3272the <span class=SpellE><tt><span style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt></span>
     3273file provided in the GSAS-II source directory for an example of how this is
     3274done. </p>
    30983275
    30993276<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    31023279<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    31033280"Times New Roman"'>This reads one powder pattern (histogram) from a
    3104 Crystallographic Information File ({name}.CIF). The file name is found in a
    3105 directory dialog; you can change directories as needed. Only one .cif can be
    3106 chosen. If you want more than one, redo this command. <o:p></o:p></span></p>
     3281Crystallographic Information File ({name<span class=GramE>}.CIF</span>). The
     3282file name is found in a directory dialog; you can change directories as needed.
     3283Only <span class=GramE>one .<span class=SpellE>cif</span></span> can be chosen.
     3284If you want more than one, redo this command. <o:p></o:p></span></p>
    31073285
    31083286<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3109 "Times New Roman"'>GSAS-II .gpx file <o:p></o:p></span></p>
     3287"Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p>
    31103288
    31113289<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    31123290"Times New Roman"'>This reads powder patterns from a previously created GSAS-II
    3113 gpx project file. If the selected file has more than one powder pattern, a
    3114 dialog is shown with the choices; one or more can be selected. It will ask for
    3115 an appropriate instrument parameter file to go with the selected powder data
    3116 sets. <o:p></o:p></span></p>
     3291<span class=SpellE>gpx</span> project file. If the selected file has more than
     3292one powder pattern, a dialog is shown with the choices; one or more can be
     3293selected. It will ask for an appropriate instrument parameter file to go with
     3294the selected powder data sets. <o:p></o:p></span></p>
    31173295
    31183296<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3119 "Times New Roman"'>GSAS .fxye files <o:p></o:p></span></p>
     3297"Times New Roman"'>GSAS .<span class=SpellE>fxye</span> files <o:p></o:p></span></p>
    31203298
    31213299<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    31223300"Times New Roman"'>This reads powder patterns (histograms) from the defined
    3123 GSAS format powder data files. GSAS file types STD, ESD, FXY and FXYE are
    3124 recognized. Neutron TOF data with a ‘TIME-MAP’ are also recognized. The file
    3125 names are found in a directory dialog; you can change directories as needed. If
    3126 the selected files have more than one powder pattern, a dialog is shown with
    3127 the choice(s). <o:p></o:p></span></p>
     3301GSAS format powder data files. GSAS file <span class=GramE>types</span> STD,
     3302ESD, FXY and FXYE are recognized. Neutron TOF data with a ‘TIME-MAP’ are also
     3303recognized. The file names are found in a directory dialog; you can change
     3304directories as needed. If the selected files have more than one powder pattern,
     3305a dialog is shown with the choice(s). <o:p></o:p></span></p>
    31283306
    31293307<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3130 "Times New Roman"'>TOPAS .xye files. <o:p></o:p></span></p>
     3308"Times New Roman"'>TOPAS .<span class=SpellE>xye</span> files. <o:p></o:p></span></p>
    31313309
    31323310<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     
    31463324<p class=MsoNormal style='margin-left:.9in'><i><span style='mso-fareast-font-family:
    31473325"Times New Roman"'>other supported formats</span></i><span style='mso-fareast-font-family:
    3148 "Times New Roman"'>: Bruker .RAW; FullProf .dat; Panalytical .xrdml;
    3149 Comma-separated .csv; Rigaku .ras &amp; .txt <o:p></o:p></span></p>
     3326"Times New Roman"'>: <span class=GramE>Bruker .RAW</span>; <span class=SpellE>FullProf</span>
     3327.<span class=SpellE>dat</span>; <span class=SpellE>Panalytical</span> .<span
     3328class=SpellE>xrdml</span>; Comma-separated .csv; Rigaku .<span class=SpellE>ras</span>
     3329&amp; .txt <o:p></o:p></span></p>
    31503330
    31513331<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     
    31643344
    31653345<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    3166 "Times New Roman"'>This creates a histogram with all zero intensity values in
    3167 it using a set of instrument parameters that are read in from a file or one of
    3168 the default sets provided when Cancel is pressed at the prompt to select a
    3169 file. The user is able to specify the data range and step size. One or more
    3170 crystalline phases must also be provided to perform a crystallographic
    3171 simulation. When the &quot;Refine&quot; menu command is initially used, the
    3172 intensities are computed from these phases and the &quot;observed&quot;
    3173 intensity values are set from these computed values, with superimposed
    3174 &quot;random&quot; noise added (increase the scale factor to minimize this, if
    3175 desired). Further refinements can then be used to fit to these simulated data.
    3176 To reset the &quot;observed&quot; intensity values back to zero, to recompute
    3177 them, use the &quot;Edit range&quot; button on the &quot;PWDR&quot; tree item
    3178 that is created by this option. </span></p>
     3346"Times New Roman"'>This creates a histogram with all zero intensity values in it
     3347using a set of instrument parameters that are read in from a file or one of the
     3348default sets provided when Cancel is pressed at the prompt to select a file.
     3349The user <span class=GramE>is able to</span> specify the data range and step
     3350size. One or more crystalline phases must also be provided to perform a
     3351crystallographic simulation. When the &quot;Refine&quot; menu command is
     3352initially used, the intensities are computed from these phases and the
     3353&quot;observed&quot; intensity values are set from these computed values, with
     3354superimposed &quot;random&quot; noise added based on the calculated values as
     3355σ=sqrt(I) (increase the histogram scale factor to change this, if desired).
     3356Further refinements can then be used to fit to these simulated data. To reset
     3357the &quot;observed&quot; intensity values back to zero, to recompute them, use
     3358the &quot;Edit range&quot; button on the &quot;PWDR&quot; tree item that is
     3359created by this option. </span></p>
    31793360
    31803361<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    31853366files as they are added to a directory. The file extension must determine the
    31863367importer that will be used and a filter pattern is specified to determine which
    3187 files will be read (e.g. use &quot;</span><tt><span style='font-size:10.0pt'>*June23*.fxye</span></tt><span
     3368files will be read (e.g. use &quot;</span><tt><span style='font-size:10.0pt'>*June23<span
     3369class=GramE>*.<span class=SpellE>fxye</span></span></span></tt><span
    31883370style='mso-fareast-font-family:"Times New Roman"'>&quot; so that only files
    31893371that contain the string &quot;June23&quot; will be read. </span></p>
    31903372
    31913373<p class=MsoNormal style='margin-left:.9in'><a name=FPA><span style='mso-fareast-font-family:
    3192 "Times New Roman"'>Fit Instr. profile from fundamental parms... </span></a></p>
     3374"Times New Roman"'>Fit Instr. profile from fundamental </span></a><span
     3375class=SpellE><span style='mso-bookmark:FPA'><span style='mso-fareast-font-family:
     3376"Times New Roman"'>parms</span></span></span><span style='mso-bookmark:FPA'><span
     3377style='mso-fareast-font-family:"Times New Roman"'>... </span></span></p>
    31933378
    31943379<span style='mso-bookmark:FPA'></span>
     
    31983383set of fundamental parameters that describe a constant wavelength (most likely
    31993384Bragg-Brentano) powder diffraction instrument. The user must first specify the
    3200 data range to be used and then a set of FP (fundamental parameter) values. The
    3201 FP values and a source spectrum can be supplied using a nomenclature similar to
    3202 Topas (described further below). They will then be converted to the SI units
    3203 and parameter names used in the NIST FPA code. Alternately a file can be
    3204 supplied with the parameter values used directly in that program. With this
    3205 input, a series of peaks are computed across the specified data range and the <a
     3385data range to be used and then a set of <span class=GramE>FP</span>
     3386(fundamental parameter) values. The FP values and a source spectrum can be
     3387supplied using a nomenclature <span class=GramE>similar to</span> <span
     3388class=SpellE>Topas</span> (described further below). They will then be
     3389converted to the SI units and parameter names used in the NIST FPA code.
     3390Alternately a file can be supplied with the parameter values used directly in
     3391that program. With this input, a series of peaks are computed across the
     3392specified data range and the <a
    32063393href="gsasII-pwdr.html#PWDR_Instrument_Parameters">Instrumental Parameters</a>
    32073394that determine the instrumental profile (U, V, W, X, Y and SH/L) are determined
     
    32103397
    32113398<p class=MsoNormal align=center style='text-align:center'><a name=FPAinput><b><span
    3212 style='mso-fareast-font-family:"Times New Roman"'>Description of the
    3213 Topas-style fundamental parameters used as FPA input for GSAS-II</span></b></a><span
     3399style='mso-fareast-font-family:"Times New Roman"'>Description of the </span></b></a><span
     3400class=SpellE><span style='mso-bookmark:FPAinput'><b><span style='mso-fareast-font-family:
     3401"Times New Roman"'>Topas</span></b></span></span><span style='mso-bookmark:
     3402FPAinput'><b><span style='mso-fareast-font-family:"Times New Roman"'>-style
     3403fundamental parameters used as FPA input for GSAS-II</span></b></span><span
    32143404style='mso-bookmark:FPAinput'></span><span style='mso-fareast-font-family:"Times New Roman"'>
    32153405<o:p></o:p></span></p>
     
    32753465  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    32763466  padding:0in 5.4pt 0in 5.4pt'>
    3277   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3278   minor-latin'>soller_angle<o:p></o:p></span></p>
     3467  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3468  mso-bidi-theme-font:minor-latin'>soller_angle</span></span><span
     3469  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    32793470  </td>
    32803471  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    32903481  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    32913482  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3292   minor-latin'>Angular limit for divergence in equatorial plane as limited by
    3293   Soller collimator(s)<o:p></o:p></span></p>
     3483  minor-latin'>Angular limit for divergence in equatorial plane as limited by <span
     3484  class=SpellE>Soller</span> collimator(s)<o:p></o:p></span></p>
    32943485  </td>
    32953486 </tr>
     
    33213512  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33223513  padding:0in 5.4pt 0in 5.4pt'>
    3323   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3324   minor-latin'>filament_length<o:p></o:p></span></p>
     3514  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3515  mso-bidi-theme-font:minor-latin'>filament_length</span></span><span
     3516  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    33253517  </td>
    33263518  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33443536  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33453537  padding:0in 5.4pt 0in 5.4pt'>
    3346   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3347   minor-latin'>sample_length<o:p></o:p></span></p>
     3538  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3539  mso-bidi-theme-font:minor-latin'>sample_length</span></span><span
     3540  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    33483541  </td>
    33493542  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33593552  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    33603553  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3361   minor-latin'>Illuminated sample length in axial direction. Typically the same
    3362   as filament_length.<o:p></o:p></span></p>
     3554  minor-latin'>Illuminated sample length in axial direction. <span class=GramE>Typically</span>
     3555  the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p>
    33633556  </td>
    33643557 </tr>
     
    33673560  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33683561  padding:0in 5.4pt 0in 5.4pt'>
    3369   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3370   minor-latin'>receiving_slit_length<o:p></o:p></span></p>
     3562  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3563  mso-bidi-theme-font:minor-latin'>receiving_slit_length</span></span><span
     3564  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    33713565  </td>
    33723566  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33823576  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    33833577  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3384   minor-latin'>Length of the receiving slit in axial direction. Typically the
    3385   same as filament_length.<o:p></o:p></span></p>
     3578  minor-latin'>Length of the receiving slit in axial direction. <span
     3579  class=GramE>Typically</span> the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p>
    33863580  </td>
    33873581 </tr>
     
    33903584  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33913585  padding:0in 5.4pt 0in 5.4pt'>
    3392   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3393   minor-latin'>LAC_cm<o:p></o:p></span></p>
     3586  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3587  mso-bidi-theme-font:minor-latin'>LAC_cm</span></span><span style='mso-bidi-font-family:
     3588  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    33943589  </td>
    33953590  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33973592  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
    33983593  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    3399   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3400   minor-latin'>cm<sup>-1</sup><o:p></o:p></span></p>
     3594  <p class=MsoNormal><span class=GramE><span style='mso-bidi-font-family:Calibri;
     3595  mso-bidi-theme-font:minor-latin'>cm<sup>-1</sup></span></span><span
     3596  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34013597  </td>
    34023598  <td width=354 valign=top style='width:265.6pt;border-top:none;border-left:
     
    34133609  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34143610  padding:0in 5.4pt 0in 5.4pt'>
    3415   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3416   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>sample_thickness</span><span
    3417   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3611  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3612  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3613  color:black'>sample_thickness</span></span><span style='mso-bidi-font-family:
     3614  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34183615  </td>
    34193616  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34373634  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34383635  padding:0in 5.4pt 0in 5.4pt'>
    3439   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3440   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>convolution_steps</span><span
    3441   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3636  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3637  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3638  color:black'>convolution_steps</span></span><span style='mso-bidi-font-family:
     3639  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34423640  </td>
    34433641  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34623660  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34633661  padding:0in 5.4pt 0in 5.4pt'>
    3464   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3465   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>source_width</span><span
    3466   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3662  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3663  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3664  color:black'>source_width</span></span><span style='mso-bidi-font-family:
     3665  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34673666  </td>
    34683667  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34863685  padding:0in 5.4pt 0in 5.4pt'>
    34873686  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3488   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_L-tail</span><span
    3489   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3687  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3688  class=SpellE>tails_L</span>-tail</span><span style='mso-bidi-font-family:
     3689  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34903690  </td>
    34913691  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35013701  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    35023702  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3503   minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as
    3504   a projection in the axial direction and measured in the positive two-theta
    3505   direction.<o:p></o:p></span></p>
     3703  minor-latin'>Width for x-ray intensity occurring beyond the <span
     3704  class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and
     3705  measured in the positive two-theta direction.<o:p></o:p></span></p>
    35063706  </td>
    35073707 </tr>
     
    35113711  padding:0in 5.4pt 0in 5.4pt'>
    35123712  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3513   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_R-tail</span><span
    3514   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3713  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3714  class=SpellE>tails_R</span>-tail</span><span style='mso-bidi-font-family:
     3715  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    35153716  </td>
    35163717  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35263727  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    35273728  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3528   minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as
    3529   a projection in the axial direction and measured in the negative two-theta
    3530   direction. <o:p></o:p></span></p>
     3729  minor-latin'>Width for x-ray intensity occurring beyond the <span
     3730  class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and
     3731  measured in the negative two-theta direction. <o:p></o:p></span></p>
    35313732  </td>
    35323733 </tr>
     
    35363737  padding:0in 5.4pt 0in 5.4pt'>
    35373738  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3538   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_rel-I</span><span
    3539   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3739  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3740  class=SpellE>tails_rel</span>-I</span><span style='mso-bidi-font-family:Calibri;
     3741  mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    35403742  </td>
    35413743  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35683770  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    35693771  padding:0in 5.4pt 0in 5.4pt'>
    3570   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3571   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>receiving_slit_width<o:p></o:p></span></p>
     3772  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3773  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3774  color:black'>receiving_slit_width</span></span><span style='mso-fareast-font-family:
     3775  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3776  color:black'><o:p></o:p></span></p>
    35723777  </td>
    35733778  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35833788  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    35843789  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3585   minor-latin'>Width of receiving slit placed in front of detector or possibly
    3586   the diffracted beam monochromator (analyzer) measured in the equatorial plane<o:p></o:p></span></p>
     3790  minor-latin'>Width of receiving slit placed in front of detector or possibly the
     3791  diffracted beam monochromator (analyzer) measured in the equatorial plane<o:p></o:p></span></p>
    35873792  </td>
    35883793 </tr>
     
    36203825  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>)
    36213826  range in equatorial plane that the entire Si PSD subtends (<i>not implemented
    3622   in Topas</i>)</span><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3623   minor-latin'><o:p></o:p></span></p>
     3827  in <span class=SpellE>Topas</span></i>)</span><span style='mso-bidi-font-family:
     3828  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    36243829  </td>
    36253830 </tr>
     
    36373842  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    36383843  padding:0in 5.4pt 0in 5.4pt'>
    3639   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3640   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>src_mono_mm<o:p></o:p></span></p>
     3844  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3845  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3846  color:black'>src_mono_mm</span></span><span style='mso-fareast-font-family:
     3847  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3848  color:black'><o:p></o:p></span></p>
    36413849  </td>
    36423850  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    36603868  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    36613869  padding:0in 5.4pt 0in 5.4pt'>
    3662   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3663   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>focus_mono_mm<o:p></o:p></span></p>
     3870  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3871  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3872  color:black'>focus_mono_mm</span></span><span style='mso-fareast-font-family:
     3873  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3874  color:black'><o:p></o:p></span></p>
    36643875  </td>
    36653876  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    36873898  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    36883899  padding:0in 5.4pt 0in 5.4pt'>
    3689   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3690   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_mistune<o:p></o:p></span></p>
     3900  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3901  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3902  color:black'>passband_mistune</span></span><span style='mso-fareast-font-family:
     3903  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3904  color:black'><o:p></o:p></span></p>
    36913905  </td>
    36923906  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    37123926  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    37133927  padding:0in 5.4pt 0in 5.4pt'>
    3714   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3715   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_src_proj_mn<o:p></o:p></span></p>
     3928  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3929  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3930  color:black'>mono_src_proj_mn</span></span><span style='mso-fareast-font-family:
     3931  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3932  color:black'><o:p></o:p></span></p>
    37163933  </td>
    37173934  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    37193936  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
    37203937  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    3721   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3722   minor-latin'>μm (micron)<o:p></o:p></span></p>
     3938  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3939  mso-bidi-theme-font:minor-latin'>μm</span></span><span style='mso-bidi-font-family:
     3940  Calibri;mso-bidi-theme-font:minor-latin'> (micron)<o:p></o:p></span></p>
    37233941  </td>
    37243942  <td width=354 valign=top style='width:265.6pt;border-top:none;border-left:
     
    37283946  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    37293947  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Bandwidth
    3730   setting for the monochromator as set by the projection width of the xray
    3731   source on the monochromator along beam direction and in the equatorial plane</span><span
    3732   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3948  setting for the monochromator as set by the projection width of the <span
     3949  class=SpellE>xray</span> source on the monochromator along beam direction and
     3950  in the equatorial plane</span><span style='mso-bidi-font-family:Calibri;
     3951  mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    37333952  </td>
    37343953 </tr>
     
    37373956  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    37383957  padding:0in 5.4pt 0in 5.4pt'>
    3739   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3740   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_shoulder</span><span
    3741   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3958  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3959  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3960  color:black'>passband_shoulder</span></span><span style='mso-bidi-font-family:
     3961  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    37423962  </td>
    37433963  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    37643984  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    37653985  padding:0in 5.4pt 0in 5.4pt'>
    3766   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3767   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>two_theta_mono<o:p></o:p></span></p>
     3986  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3987  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3988  color:black'>two_theta_mono</span></span><span style='mso-fareast-font-family:
     3989  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3990  color:black'><o:p></o:p></span></p>
    37683991  </td>
    37693992  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    37884011  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    37894012  padding:0in 5.4pt 0in 5.4pt'>
    3790   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3791   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_slit_attenuation<o:p></o:p></span></p>
     4013  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     4014  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     4015  color:black'>mono_slit_attenuation</span></span><span style='mso-fareast-font-family:
     4016  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     4017  color:black'><o:p></o:p></span></p>
    37924018  </td>
    37934019  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    38164042cite M.H. Mendenhall, K. Mullen &amp; J.P. Cline (2015), </span><i><span
    38174043style='mso-fareast-font-family:"Times New Roman"'>J. Res. of NIST</span></i><span
    3818 style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI:
    3819 10.6028/jres.120.014. If the incident beam monochomator model is used, please
    3820 also cite: M.H. Mendenhall, D. Black &amp; J.P. Cline (2019), <i>J. Appl.
    3821 Cryst.</i>, <b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p>
     4044style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI: 10.6028/jres.120.014.
     4045If the incident beam monochromator model is used, please also cite: M.H.
     4046Mendenhall, D. Black &amp; J.P. Cline (2019), <i>J. Appl. <span class=SpellE>Cryst</span>.</i>,
     4047<b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p>
    38224048
    38234049<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    38344060<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    38354061"Times New Roman"'>This reads squared structure factors (as F**2) and sig(F**2)
    3836 from a SHELX format .hkl file. The file names are found in a directory dialog;
    3837 you can change directories as needed. You must know the file contains structure
    3838 factors (as F**2) as the file itself has no internal indication of this. <o:p></o:p></span></p>
     4062from a SHELX format .<span class=SpellE>hkl</span> file. The file names are
     4063found in a directory dialog; you can change directories as needed. You must
     4064know the file contains structure factors (as F**2) as the file itself has no
     4065internal indication of this. <o:p></o:p></span></p>
    38394066
    38404067<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    38434070<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    38444071"Times New Roman"'>This reads structure factors (as F) and sig(F) from a SHELX
    3845 format .hkl file. The file names are found in a directory dialog; you can
    3846 change directories as needed. You must know the file contains structure factors
    3847 (as F values) as the file itself has no internal indication of this. <o:p></o:p></span></p>
     4072format .<span class=SpellE>hkl</span> file. The file names are found in a directory
     4073dialog; you can change directories as needed. You must know the file contains
     4074structure factors (as F values) as the file itself has no internal indication
     4075of this. <o:p></o:p></span></p>
    38484076
    38494077<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    38514079
    38524080<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    3853 "Times New Roman"'>This reads structure factors (as F**2 or F) and sig(F**2 or
    3854 F) from a .CIF (or .cif) or .FCF (or .fcf) format file. The file names are
     4081"Times New Roman"'>This reads structure factors (as F**2 or F) and <span
     4082class=GramE>sig(</span>F**2 or F) from a .CIF (or .<span class=SpellE>cif</span>)
     4083or .FCF (or .<span class=SpellE>fcf</span>) format file. The file names are
    38554084found in a directory dialog; you can change directories as needed. The internal
    38564085structure of this file indicates in which form the structure factors are used. <o:p></o:p></span></p>
     
    38614090<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    38624091"Times New Roman"'>This attempts to read one data set from a file trying the
    3863 formats as described above. However, since it cannot be determined if SHELX
    3864 format .hkl contains F or F**2 values, do not use this command for those files.
    3865 On occasion, this command may not succeed in correctly determining a file
    3866 format. If it fails, retry by selecting the correct format from the list. <o:p></o:p></span></p>
     4092formats as described above. However, since it cannot be determined if SHELX <span
     4093class=GramE>format .<span class=SpellE>hkl</span></span> contains F or F**2
     4094values, do not use this command for those files. On occasion, this command may
     4095not succeed in correctly determining a file format. If it fails, retry by
     4096selecting the correct format from the list.<o:p></o:p></span></p>
     4097
     4098<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     4099"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
     4100
     4101<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     4102"Times New Roman"'>There are specific importers for incommensurate or twinned
     4103single crystal data as well as data from specific neutron diffractometers.<o:p></o:p></span></p>
    38674104
    38684105<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    38874124
    38884125<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3889 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files.
    3890 Results are placed in the GSAS-II data tree as ‘REFD file name’. The data are
    3891 in ‘QIE’ form as q-stepped data of intensities and optional sig(I) as 3 (or) 2
    3892 columns. Data may be preceded by comment records. The data type is either ‘RXC’
    3893 or ‘RNC’.<o:p></o:p></span></p>
    3894 
    3895 <p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family:
    3896 "Times New Roman"'><o:p>&nbsp;</o:p></span></p>
     4126"Times New Roman"'>Reads x-ray or neutron reflectometry data from files. Results
     4127are placed in the GSAS-II data tree as ‘REFD file name’. The data are in ‘QIE’
     4128form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns.
     4129Data may be preceded by comment records. The data type is either ‘RXC’ or
     4130‘RNC’.<o:p></o:p></span></p>
    38974131
    38984132<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     
    39154149"Times New Roman"'>. A second column of intensities is optional.<o:p></o:p></span></p>
    39164150
     4151<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     4152"Times New Roman"'>PDF G(R) Data<o:p></o:p></span></b></p>
     4153
     4154<p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family:
     4155"Times New Roman"'>Reads pair distribution data for possible analysis by <span
     4156class=SpellE>PDFfit</span> from within GSAS-II.<o:p></o:p></span></p>
     4157
    39174158<ol start=5 type=1>
    39184159 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    39254166with information inside GSAS-II. These routines can be created and customized
    39264167easily. See the <a href="https://gsas-ii.readthedocs.io/en/latest/exports.html">GSAS-II
    3927 Export Modules section</a> of the <a href="#Programmers"><strong>Programmers
     4168Export Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong>
    39284169documentation</strong></a> for more information on this. Since it is easy to
    39294170support new formats, the documentation below may not list all supported
     
    39354176
    39364177<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3937 "Times New Roman"'>At present the only supported format for a project is a Full
    3938 CIF file. This brings up a separate window where information such as ranges for
    3939 bond distances and angles can be selected. <o:p></o:p></span></p>
     4178"Times New Roman"'>At present there are two supported formats for a project.
     4179One is a Full CIF file, which brings up a separate window where information
     4180such as ranges for bond distances and angles can be selected. The other is a
     41812-column text file of parameter name and value(<span class=SpellE>esd</span>),
     4182suitable for cutting/pasting into manuscripts.<o:p></o:p></span></p>
    39404183
    39414184<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    39454188<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    39464189"Times New Roman"'>Phases can be exported in a variety of formats including a
    3947 simplified CIF file that contains only the unit cell, symmetry and coordinates.
    3948 <o:p></o:p></span></p>
     4190simplified CIF file that contains only the unit cell, <span class=GramE>symmetry</span>
     4191and coordinates. <o:p></o:p></span></p>
    39494192
    39504193<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    39574200fits. <o:p></o:p></span></p>
    39584201
     4202<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     4203"Times New Roman"'>Small angle data<o:p></o:p></span></b></p>
     4204
     4205<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     4206"Times New Roman"'>This is exported only as a csv text file.<o:p></o:p></span></p>
     4207
     4208<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     4209"Times New Roman"'>Reflectometry data<o:p></o:p></span></b></p>
     4210
     4211<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     4212"Times New Roman"'>This is exported only as a csv text file.<o:p></o:p></span></p>
     4213
    39594214<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    39604215"Times New Roman"'>Single crystal data as</span></b><span style='mso-fareast-font-family:
     
    39694224"Times New Roman"'> <o:p></o:p></span></p>
    39704225
    3971 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3972 "Times New Roman"'>This exports selected images as a portable networks graphics
    3973 format (PNG) file. Alternately, the image controls and masks can be written for
    3974 selected images. If strain analysis has been performed on images, the results
    3975 can also be exported here as a spreadsheet (.csv file). <o:p></o:p></span></p>
     4226<p class=MsoNormal style='margin-left:.9in'><span class=GramE><span
     4227style='mso-fareast-font-family:"Times New Roman"'>This exports</span></span><span
     4228style='mso-fareast-font-family:"Times New Roman"'> selected images as a
     4229portable networks graphics format (PNG) file. Alternately, the image controls
     4230and masks can be written for selected images. If strain analysis has been
     4231performed on images, the results can also be exported here as a spreadsheet
     4232(.csv file). <o:p></o:p></span></p>
    39764233
    39774234<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    39894246"Times New Roman"'>This allows peak lists from selected powder histograms to be
    39904247written to a simple text file. There will be a heading for each PWDR GSAS-II
    3991 tree item and columns of values for position, intensity, sigma and gamma
    3992 follow. <o:p></o:p></span></p>
     4248tree item and columns of values for position, intensity, <span class=GramE>sigma</span>
     4249and gamma follow. <o:p></o:p></span></p>
    39934250
    39944251<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    40004257histograms to be written to a file. <o:p></o:p></span></p>
    40014258
     4259<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     4260"Times New Roman"'>Export MTZ file<o:p></o:p></span></b></p>
     4261
     4262<p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family:
     4263"Times New Roman"'>This <span class=GramE>exports</span> macromolecular structure
     4264information in a commonly recognized format for input to other macromolecular
     4265packages.<o:p></o:p></span></p>
     4266
    40024267<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    40034268"Times New Roman"'>Export PDF...</span></b><span style='mso-fareast-font-family:
     
    40064271<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    40074272"Times New Roman"'>This allows computed PDFs peak lists from selected
    4008 histograms to be written as two simple text files, {name}.gr and {name}.sq,
    4009 containing g(r) and s(q), respectively as 2 columns of data; a header on each
    4010 indicated the source file name and the column headings. The file name comes
    4011 from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>
     4273histograms to be written as two simple text files, {name}.gr and {name<span
     4274class=GramE>}.sq</span>, containing g(r) and s(q), respectively as 2 columns of
     4275data; a header on each indicated the source file name and the column headings.
     4276The file name comes from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>
    40124277
    40134278<div class=MsoNormal align=center style='text-align:center'><span
     
    40334298"Times New Roman"'>This window provides a place for you to enter whatever text
    40344299commentary you wish. Each time you enter this window, a date/time entry is
    4035 provided for you. A possibly useful technique is to select a portion of the
    4036 project.lst file after a refinement completes (it will contain refinement
    4037 results with residuals, new values &amp; esds) and paste it into this Notebook
    4038 window so it becomes a part of your project file.</span> </p>
     4300provided for you. A possibly useful technique is to select a portion of the <span
     4301class=SpellE>project.lst</span> file after a refinement completes (it will
     4302contain refinement results with residuals, new values &amp; <span class=SpellE>esds</span>)
     4303and paste it into this Notebook window so it becomes a part of your project
     4304file.</span> Some GSAS-II operations (e.g., structure refinement &amp; <span
     4305class=SpellE>fourier</span> map calculation) will add entries to the notebook.</p>
    40394306
    40404307<h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What
    40414308can I do here?</span></h5>
    40424309
    4043 <p style='margin-left:1.0in'>Use the notebook to keep track of information related
    4044 to how you use GSAS-II. </p>
     4310<p style='margin-left:1.0in'>Use the notebook to keep track of information
     4311related to how you use GSAS-II. </p>
    40454312
    40464313<h4 style='margin-left:.25in'><a name=Controls><span style='mso-fareast-font-family:
     
    40664333
    40674334<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4068 "Times New Roman"'>This determines how refinements are performed. The choices
    4069 are: <o:p></o:p></span></p>
     4335"Times New Roman"'>This determines how structure refinements are performed. The
     4336choices are: <o:p></o:p></span></p>
    40704337
    40714338<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4072 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4339margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    40734340style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    40744341mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    40754342style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40764343</span></span></span><![endif]><u><span style='mso-fareast-font-family:"Times New Roman"'>analytic
    4077 Hessian</span></u><span style='mso-fareast-font-family:"Times New Roman"'>: This
    4078 is the default option and is usually the most useful. It uses a
     4344Hessian</span></u><span style='mso-fareast-font-family:"Times New Roman"'>:
     4345This is the default option and is usually the most useful. It uses a
    40794346custom-developed least-squares minimizer that uses singular-value decomposition
    40804347(SVD) to reduce the errors caused by correlated variables and the
    4081 Levenberg-Marquardt algorithm to up-weight diagonal Hessian terms when
    4082 refinements fail to lower χ<sup>2</sup>. <o:p></o:p></span></p>
     4348Levenberg-Marquardt algorithm to up-weight diagonal Hessian terms when a
     4349refinement step fails to lower χ<sup>2</sup>. <o:p></o:p></span></p>
    40834350
    40844351<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4085 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4352margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    40864353style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    40874354mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    40884355style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    40894356</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>analytic
    4090 Jacobian: This uses a numpy-provided <i>leastsq</i> minimizer, which not
    4091 applicable for problem with a large number of histograms as it requires much
    4092 more memory than the Hessian routines. This because it creates a Jacobian
    4093 matrix that is shaped N x M (N parameters x M observations) while the Hessian
    4094 methods create a Jacobian matrix only each histogram. <o:p></o:p></span></p>
     4357Jacobian: This uses a <span class=SpellE>numpy</span>-provided <span
     4358class=SpellE><i>leastsq</i></span> minimizer, which not applicable for problem with
     4359<span class=GramE>a large number of</span> histograms as it requires much more
     4360memory than the Hessian routines. This because it creates a Jacobian matrix (J)
     4361that is shaped N x M (N parameters x M observations) while the Hessian method
     4362create a Jacobian matrix only for each histogram; the N x N Hessian is the made
     4363from summing the J x J<sup>T</sup> products across the histograms<o:p></o:p></span></p>
    40954364
    40964365<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4097 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4366margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    40984367style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    40994368mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    41004369style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41014370</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>numeric:
    4102 This also uses the numpy <i>leastsq</i> minimizer, and is also not applicable
    4103 for larger problems. Unlike, the &quot;analytic Jacobian&quot;, numerical
    4104 derivatives are computed rather than use the analytical derivatives that are
    4105 coded directly into GSAS-II. This will be slower than the analytical
    4106 derivatives and will is often less accurate which results in slower
    4107 convergence. <i>It is typically used for code development to check the accuracy
    4108 of the analytical derivative formulations. </i><o:p></o:p></span></p>
     4371This also uses the <span class=SpellE>numpy</span> <span class=SpellE><i>leastsq</i></span>
     4372minimizer and is also not applicable for larger problems. Unlike, the
     4373&quot;analytic Jacobian&quot;, numerical derivatives are computed rather than
     4374use the analytical derivatives that are coded directly into GSAS-II. This will
     4375be slower than the analytical derivatives and will is often less accurate which
     4376results in slower convergence. <i>It is typically used for code development to
     4377check the accuracy of the analytical derivative formulations. </i><o:p></o:p></span></p>
    41094378
    41104379<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4111 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4380margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    41124381style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    41134382mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
     
    41214390<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    41224391"Times New Roman"'>Note that the Jacobian refinement tools are the Fortran
    4123 MINPACK <i>lmdif</i> and <i>lmder</i> algorithms wrapped in python as provided
    4124 in the Scipy package. The Hessian routines were developed for GSAS-II based on
    4125 routines in numpy and scipy and using the material in Numerical Recipes (Press,
    4126 Flannery, Teulosky &amp; Vetterling) for the Levenberg-Marquardt. The purpose
    4127 is to minimize the sum of the squares of M nonlinear functions in N variables
    4128 by a modification of the Levenberg-Marquardt algorithm. The lmdif and lmder
    4129 routines were written by Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More
    4130 (Argonne National Laboratory, 1980). <o:p></o:p></span></p>
     4392MINPACK <span class=SpellE><i>lmdif</i></span> and <span class=SpellE><i>lmder</i></span>
     4393algorithms wrapped in python as provided in the <span class=SpellE>numpy</span>/<span
     4394class=SpellE>Scipy</span> package. The Hessian routines were developed for
     4395GSAS-II based on routines in <span class=SpellE>numpy</span> and <span
     4396class=SpellE>scipy</span> and used material from Numerical Recipes (Press,
     4397Flannery, <span class=SpellE>Teulosky</span> &amp; <span class=SpellE>Vetterling</span>)
     4398for the Levenberg-Marquardt algorithm. The <span class=SpellE>lmdif</span> and <span
     4399class=SpellE>lmder</span> routines were written by Burton S. <span
     4400class=SpellE>Garbow</span>, Kenneth E. <span class=SpellE>Hillstrom</span>, Jorge
     4401J. More (Argonne National Laboratory, 1980). <o:p></o:p></span></p>
    41314402
    41324403<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
    4133 "Times New Roman"'>Min delta-M/M</span></b><span style='mso-fareast-font-family:
    4134 "Times New Roman"'> <o:p></o:p></span></p>
     4404"Times New Roman"'>Min <span class=GramE>delta-M</span>/M</span></b><span
     4405style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    41354406
    41364407<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    41374408"Times New Roman"'>A refinement will stop when the change in the minimization
    4138 function (M=Σ[w(Io-Ic)<sup>2</sup>]) is less than this value. The allowed range
    4139 is 10<sup>-9</sup> to 1.0, with a default of 0.001. A value of 1.0 stops the
    4140 refinement after a single cycle. Values less than 10<sup>-4</sup> cause
    4141 refinements to continue even if there is no meaningful improvement. <o:p></o:p></span></p>
     4409function (M=Σ[w(Io-<span class=SpellE>Ic</span>)<sup>2</sup>]) is less than
     4410this value. The allowed range is 10<sup>-9</sup> to 1.0, with a default of
     44110.001. A value of 1.0 stops the refinement after a single cycle. Values less
     4412than 10<sup>-4</sup> cause refinements to continue even if there is no
     4413meaningful improvement. <o:p></o:p></span></p>
    41424414
    41434415<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    41554427
    41564428<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4157 "Times New Roman"'>Note that here λ is the Marquardt coefficient, where a
    4158 weight of 1+λ is applied to the diagonal elements of the Hessian. When λ is
    4159 large, this down-weights the significance of the off-diagonal terms in the
    4160 Hessian. Thus, when λ is large, the refinement is effectively one of
    4161 steepest-descents, where correlation between variables is ignored. Note that
    4162 steepest-descents minimization is typically slow and may not always find the
    4163 local minimum. This is only used when with the &quot;analytical Hessian&quot;
    4164 minimizer is selected. <o:p></o:p></span></p>
     4429"Times New Roman"'>Note that here λ is the Marquardt coefficient, where a weight
     4430of 1+λ is applied to the diagonal elements of the Hessian. When λ is large,
     4431this down-weights the significance of the off-diagonal terms in the Hessian.
     4432Thus, when λ is large, the refinement is effectively one of <span class=GramE>steepest-descents</span>,
     4433where correlation between variables is ignored. Note that steepest-descents
     4434minimization is typically slow and may not always find the local minimum. This
     4435is only used when with the &quot;analytical Hessian&quot; minimizer is
     4436selected. <o:p></o:p></span></p>
    41654437
    41664438<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    41724444the same. Default is 10<sup>-6</sup>. Make larger to where problems occur due
    41734445to correlation. This is used only with the &quot;analytical Hessian&quot; and
    4174 &quot;Hessian SVD&quot; minimizers. <o:p></o:p></span></p>
     4446&quot;Hessian SVD&quot; minimizers.<o:p></o:p></span></p>
     4447
     4448<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     4449"Times New Roman"'>Initial shift factor<o:p></o:p></span></b></p>
     4450
     4451<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     4452"Times New Roman"'>This provides an initial scaling (“damping”) for the first
     4453cycle of refinement. Only available for “analytic Jacobian” and “numeric”
     4454minimizers. <o:p></o:p></span></p>
    41754455
    41764456<p style='margin-left:.75in'><a name=SingleXtlSettings></a><u>Single Crystal:</u>
     
    41884468
    41894469<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
    4190 "Times New Roman"'>Min obs/sig</span></b><span style='mso-fareast-font-family:
    4191 "Times New Roman"'> <o:p></o:p></span></p>
     4470"Times New Roman"'>Min <span class=SpellE>obs</span>/sig</span></b><span
     4471style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    41924472
    41934473<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    42094489<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    42104490"Times New Roman"'>Removes reflections that are very poorly fit. Should be used
    4211 only with extreme care, since poorly-fit reflections could be an indication
    4212 that the structure is wrong. <o:p></o:p></span></p>
     4491only with extreme care, since <span class=GramE>poorly-fit</span> reflections
     4492could be an indication that the structure is wrong. <o:p></o:p></span></p>
    42134493
    42144494<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    42554535
    42564536<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4257 "Times New Roman"'>Normally, in a sequential histograms are fit in the order
    4258 they are in the data tree (which can be reordered by dragging tree items), but
    4259 when this option is selected, the sequential fit is performed with the last
    4260 tree entry first. <o:p></o:p></span></p>
     4537"Times New Roman"'>Normally, in <span class=GramE>a sequential refinement
     4538histograms</span> are fit in the order they are in the data tree (which can be
     4539reordered by dragging tree items), but when this option is selected, the
     4540sequential fit is performed with the last tree entry first. <o:p></o:p></span></p>
    42614541
    42624542<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    42694549for each refinement will be the results from fitting the previous. This works
    42704550well for parametric experiments where parameters such as the lattice parameters
    4271 change gradually over the course of successive measurements. This option is usually
    4272 used only for the initial refinement after a sequential fit is started and the
    4273 setting is reset once that refinement is completed. For subsequent refinements,
    4274 it is usually better to start with the results from the previous fit. <o:p></o:p></span></p>
     4551change gradually over the course of successive measurements. This option is
     4552usually used only for the initial refinement after a sequential fit is started
     4553and the setting is cleared once that refinement is completed. For subsequent
     4554refinements, it is usually better to start with the results from the previous
     4555fit. <o:p></o:p></span></p>
    42754556
    42764557<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    43054586information; the GSASII Plots window ‘Covariance’ shows a graphical
    43064587representation of the variance-covariance matrix. A text window is displayed
    4307 with statistical values and goodness of fit parameters. </p>
     4588with statistical values and goodness of fit parameters. At the bottom of this
     4589list is a button to display a horizontal bar chart of the shift in each
     4590parameter value between the beginning of the refinement and the end divided by
     4591the standard uncertainty from the last refinement cycle.</p>
    43084592
    43094593<h5 style='margin-left:.5in'>What is plotted here?</h5>
     
    43174601
    43184602<p style='margin-left:1.0in'>Move the mouse cursor across the plot. If on a
    4319 diagonal cell, the parameter name, value and esd is shown both as a tool tip
    4320 and in the right-hand portion of the status bar. If the cursor is off the
    4321 diagonal, the two parameter names and their covariance are shown in the tool
    4322 tip and the status bar. </p>
     4603diagonal cell, the parameter name, value and <span class=SpellE>esd</span> is
     4604shown both as a tool tip and in the right-hand portion of the status bar. If
     4605the cursor is off the diagonal, the two parameter names and their covariance
     4606are shown in the tool tip and the status bar. </p>
    43234607
    43244608<p style='margin-left:1.0in'>Use the Zoom and Pan buttons to focus on some
     
    43274611<p style='margin-left:1.0in'>Press ‘s’ – A color scheme selection dialog is
    43284612shown. Select a color scheme and press OK, the new color scheme will be
    4329 plotted. The default is ‘RdYlGn’. </p>
     4613plotted. The default is ‘<span class=SpellE>RdYlGn</span>’. </p>
    43304614
    43314615<p style='margin-left:1.0in'>Press ‘p’ – Saves the covariance values in a text
     
    43394623<p class=MsoNormal style='margin-left:.5in'>This window shows the constraints
    43404624to be used in a refinement. Constraints are divided with a tab for each type:
    4341 Phase, Histogram/Phase, Histogram, Global and Sym-Generated. Note that the
    4342 standard parameters in GSAS-II are divided into three classes and appear
    4343 respectively on the Phase, Histogram and Histogram/Phase tabs: </p>
     4625Phase, Histogram/Phase, Histogram, Global and <span class=SpellE>Sym</span>-Generated.
     4626Note that the standard parameters in GSAS-II are divided into three classes and
     4627appear respectively on the Phase, Histogram and Histogram/Phase tabs: </p>
    43444628
    43454629<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    43494633style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43504634</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those
    4351 pertaining to quantities in each phase (naming pattern &quot;</span><tt><i><span
    4352 style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>::<i>name</i></span></tt><span
    4353 style='mso-fareast-font-family:"Times New Roman"'>&quot;); examples include
    4354 atom coordinates, thermal motion and site fraction parameters; <o:p></o:p></span></p>
     4635pertaining to quantities in each phase (naming pattern &quot;</span><span
     4636class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span
     4637style='font-size:10.0pt'>::</span></tt></span><tt><i><span style='font-size:
     463810.0pt'>name</span></i></tt><span style='mso-fareast-font-family:"Times New Roman"'>&quot;);
     4639examples include atom coordinates, thermal motion and site fraction parameters;
     4640<o:p></o:p></span></p>
    43554641
    43564642<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    43604646style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43614647</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those
    4362 pertaining to quantities in each histogram (naming pattern &quot;:</span><tt><i><span
    4363 style='font-size:10.0pt'>h</span></i></tt><tt><span style='font-size:10.0pt'>:<i>name</i></span></tt><span
    4364 style='mso-fareast-font-family:"Times New Roman"'>&quot;); such parameters are
    4365 those that depend only on the data set the scale factor and profile
    4366 coefficients (e.g. U, V, W, X and Y); <o:p></o:p></span></p>
     4648pertaining to quantities in each histogram (naming pattern &quot;:</span><span
     4649class=SpellE><tt><i><span style='font-size:10.0pt'>h</span></i></tt><tt><span
     4650style='font-size:10.0pt'>:<i>name</i></span></tt></span><span style='mso-fareast-font-family:
     4651"Times New Roman"'>&quot;); such parameters are those that depend only on the
     4652data set: the scale factor and profile coefficients (<span class=GramE>e.g.</span>
     4653U, V, W, X and Y); <o:p></o:p></span></p>
    43674654
    43684655<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    43724659style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43734660</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>and
    4374 those pertaining to quanitities defined for each histogram in each phase
    4375 (naming pattern &quot;</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span
     4661those pertaining to quantities defined for each histogram in each phase (naming
     4662pattern &quot;</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span
    43764663style='font-size:10.0pt'>:<i>h</i>:<i>name</i></span></tt><span
    43774664style='mso-fareast-font-family:"Times New Roman"'>&quot;); these parameters are
    43784665quantities that can be dependent on both the phase properties and the sample or
    43794666dataset used for the measurement. Examples include phase fractions and
    4380 sample-broadening coefficients such as microstrain and crystallite size. <o:p></o:p></span></p>
     4667sample-broadening coefficients such as <span class=SpellE>microstrain</span>
     4668and crystallite size; they are found in the Data tab for each phase.<o:p></o:p></span></p>
    43814669
    43824670<p class=MsoNormal style='margin-left:.5in'>The following types of constraints
     
    43904678"Times New Roman"'>Use this to prevent a parameter from being refined. Most
    43914679valuable when refinement of a parameter is selected in a group for refinement
    4392 (such as x, y &amp; z for an atom or unit cell parameters). For example of the
    4393 use of this, if the space group for a phase has a polar axis (e.g. the <i>b</i>-axis
    4394 in P2<sub>1</sub>), then origin with respect to <i>b</i> is arbitrary and it is
    4395 not possible to refine the y coordinates for all atoms. Place a Hold on any one
    4396 y coordinate to keep the structure from drifting up or down the y-axis during
    4397 refinement. <o:p></o:p></span></p>
     4680(such as x, y &amp; z for an atom or unit cell parameters) and one must be
     4681fixed. For example, if the space group for a phase has a polar axis (e.g., the <i>b</i>-axis
     4682in P2<sub>1</sub>), then the origin with respect to <i>b</i> is arbitrary and
     4683it is not possible to refine the y coordinates for all atoms. Place a Hold on
     4684any one atom y coordinate to keep the structure from drifting up or down the
     4685y-axis during refinement. <o:p></o:p></span></p>
    43984686
    43994687<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    44064694for the applied shifts, not the actual coordinate values) Examples for typical
    44074695use are sets of atoms that should be constrained to have the same displacement
    4408 paramaters (aka thermal motion,Uiso, etc.) or sets of profile coefficients
    4409 U,V,W across multiple data sets. Note that the first selected parameter is
    4410 treated as independent and the remainder are &quot;slaved&quot; to that
    4411 parameter as &quot;dependent parameters.&quot; All parameters in an equivalence
    4412 must be varied. If any parameter is not varied or is given a &quot;hold,&quot;
    4413 a warning is displayed and none of the parameters are refined. <o:p></o:p></span></p>
     4696parameters (aka thermal motion, <span class=SpellE>Uiso</span>, etc.) or sets
     4697of profile coefficients <span class=GramE>U,V</span>,W across multiple data
     4698sets. Note that the first selected parameter is treated as independent, and the
     4699remainder are &quot;slaved&quot; to that parameter as &quot;dependent
     4700parameters.&quot; All parameters in an equivalence must be varied. If any
     4701parameter is not varied or is given a &quot;hold,&quot; a warning is displayed
     4702and none of the parameters are refined. <o:p></o:p></span></p>
    44144703
    44154704<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    44204709"Times New Roman"'>Defines a set of parameters whose sum (with possible
    44214710non-unitary multipliers) will be equal to a constant. For example, a common use
    4422 for this is to specify the sum of occupancies for atoms sharing a site have a sum
    4423 fixed to unity or so that the sum of occupancies for an atom type that is
    4424 occurs on several sites is fixed to match a compsition-determined value. Note
     4711for this is to specify the sum of occupancies for atoms sharing a site have a
     4712sum fixed to unity or so that the sum of occupancies for an atom type that is
     4713occurs on several sites is fixed to match a composition-determined value. Note
    44254714that all parameters in the equation are considered as &quot;dependent
    44264715parameters.&quot; If a parameter in a constraint equation is held or is not
     
    44334722
    44344723<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4435 "Times New Roman"'>appear similar to constraint equations in that they define a
    4436 set of parameters and multipliers, but rather than specifying a value for the
    4437 expression, a new parameter is assigned to that sum and these constraints have
    4438 a very different function. This replaces a degree of freedom from the original
    4439 variables with a new one that modifies the parameters where the shift is
    4440 applied according to the ratio specified in the expression. This can be used to
    4441 create new parameters that redefine the relationships between items such as
    4442 coordinates or magnetic moments. The new parameter may optionally be named by
    4443 the user. The new var expression creates a new global parameter, where that new
    4444 parameter is independent, while all the parameters in the expression are
    4445 considered as dependent. The settings of the refine flags for the dependent
    4446 parameters is not used. Only if the new var parameter is marked as refine then
    4447 it will be refined. However, if any dependent variable is set as
    4448 &quot;hold,&quot; the new var parameter will not be refined. <o:p></o:p></span></p>
     4724"Times New Roman"'>These are <span class=GramE>similar to</span> constraint
     4725equations in that they define a set of parameters and multipliers, but rather
     4726than specifying a value for the expression, a new parameter is assigned to that
     4727sum and these constraints have a very different function. This replaces a
     4728degree of freedom from the original variables with a new one that modifies the
     4729parameters where the shift is applied according to the ratio specified in the
     4730expression. This can be used to create new parameters that redefine the
     4731relationships between items such as coordinates or magnetic moments. The new
     4732parameter may optionally be named by the user. The new var expression creates a
     4733new global parameter, where that new parameter is independent, while all the
     4734parameters in the expression are considered as dependent. The setting of the
     4735refine flags for the dependent parameters is not used. Only if the new var
     4736parameter is marked as refine then it will be refined. However, if any
     4737dependent variable is set as &quot;hold,&quot; the new var parameter will not be
     4738refined. <o:p></o:p></span></p>
    44494739
    44504740<p class=MsoNormal style='margin-left:.5in'>Note that when new var and
    44514741constraint equation constraints are defined, they create new global parameters.
    4452 Constraints on these will be rare, but can be managed on the Globals tab.
    4453 Finally, some constraints are defined automatically based on restrictions
    4454 determined by space group symmetry. These constraints can be seen, but not
    4455 changed, using the Sym-Generated tab. Other constraints (holds) will be created
    4456 when rigid bodies are specified. </p>
     4742Constraints on these will be rare, but can be managed on the <span
     4743class=SpellE>Globals</span> tab. Finally, some constraints are defined
     4744automatically based on restrictions determined by space group symmetry. These
     4745constraints can be seen, but not changed, using the <span class=SpellE>Sym</span>-Generated
     4746tab. Other constraints (holds) will be created when rigid bodies are specified.
     4747</p>
     4748
     4749<p class=MsoNormal style='margin-left:.5in'>New Var constraints are generated
     4750when <a href="https://iso.byu.edu/iso/isodistort.php">ISODISTORT</a> is used to
     4751develop mode distortions from a comparison of a high symmetry parent structure
     4752(<span class=GramE>e.g.</span> cubic perovskite) with a distorted child
     4753substructure. They are developed for the phase imported from the special <span
     4754class=SpellE>cif</span> file produced by ISODISTORT from a mode distortion
     4755analysis. </p>
    44574756
    44584757<h5 style='margin-left:.5in'>What can I do here?</h5>
    44594758
    44604759<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4461 margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
     4760margin-left:1.25in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
    44624761style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    44634762style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44664765
    44674766<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4468 margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
     4767margin-left:1.25in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
    44694768style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    44704769style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44734772
    44744773<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4475 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4774margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    44764775style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    44774776mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    44854784
    44864785<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4487 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4786margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    44884787style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    44894788mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    44914790style='mso-fareast-font-family:"Times New Roman"'>Add equivalence</span></b><span
    44924791style='mso-fareast-font-family:"Times New Roman"'>: Select the independent
    4493 parameters and press OK; a second dialog box will appear with only those
    4494 parameters that can be made equivalent to the first one. Choose those and press
    4495 OK. Cancel in either dialog will cancel the operation. The equivalenced
    4496 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>=0;
    4497 usually M1=1.0 and M2=-1.0, but can be changed via the ‘Edit’ button. The
     4792parameters and press OK; a second dialog box will appear with only those parameters
     4793that can be made equivalent to the first one. Choose those and press OK. Cancel
     4794in either dialog will cancel the operation. The equivalenced parameters will
     4795show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0;
     4796usually M1=1.0 and M2=-1.0 but can be changed via the ‘Edit’ button. The
    44984797equation(s) are shown in the window tagged by ‘EQUIV’ to mark it as an
    44994798equivalence assignment. <o:p></o:p></span></p>
    45004799
    45014800<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4502 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4801margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    45034802style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    45044803mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    45074806style='mso-fareast-font-family:"Times New Roman"'>: If selected, a dialog box
    45084807will appear with a list of the available parameters. Select one and press OK; a
    4509 second dialog box will appear with only those parameters that can be used in a constraint
    4510 with the first one. Choose those and press OK. Cancel in either dialog will
    4511 cancel the operation. The equivalenced parameters will show as an equation of
    4512 the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+…=C; the
    4513 multipliers M1, M2, … and C can be changed via the ‘Edit’ button. The equation
    4514 is shown in the window tagged by ‘CONSTR’ to mark it as a constraint equation
    4515 assignment. <o:p></o:p></span></p>
     4808second dialog box will appear with only those parameters that can be used in a
     4809constraint with the first one. Choose those and press OK. Cancel in either
     4810dialog will cancel the operation. The equivalenced parameters will show as an
     4811equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+…=C;
     4812the multipliers M1, M2, … and C can be changed via the ‘Edit’ button. The
     4813equation is shown in the window tagged by ‘CONSTR’ to mark it as a constraint
     4814equation assignment. <o:p></o:p></span></p>
    45164815
    45174816<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4518 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4817margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    45194818style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    45204819mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    45294828
    45304829<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4531 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4830margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    45324831style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    45334832mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    45354834style='mso-fareast-font-family:"Times New Roman"'>Make atoms equivalent</span></b><span
    45364835style='mso-fareast-font-family:"Times New Roman"'>: This provides a shortcut
    4537 for establishing constraints when two share a single site. Coordinates and Uiso
    4538 values are constrained to be the same and site fractions are constrained to add
    4539 to 1. <o:p></o:p></span></p>
     4836for establishing constraints when two share a single site. Coordinates and <span
     4837class=SpellE>Uiso</span> values are constrained to be the same and site
     4838fractions are constrained to add to 1. <o:p></o:p></span></p>
    45404839
    45414840<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4542 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4841margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    45434842style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    45444843mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    45584857style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45594858</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4560 Errors </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    4561 this button will be active if serious errors -- that would prevent a refinement
    4562 from being performed -- are encountered processing the constraints. <o:p></o:p></span></p>
     4859Errors</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: this
     4860button will be active if serious errors -- that would prevent a refinement from
     4861being performed -- are encountered processing the constraints. <o:p></o:p></span></p>
    45634862
    45644863<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    45684867style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45694868</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4570 Warnings </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
     4869Warnings</span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    45714870this button will be active if correctable problems are encountered in
    45724871processing the constraints, such as a constraint being rejected because a
     
    45804879style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45814880</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4582 Generated Constraints </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
     4881Generated Constraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    45834882After constraints have been processed, a series of relationships are developed
    45844883to determine new variables from the current parameters and &quot;inverse&quot;
     
    45934892style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45944893</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Delete
    4595 Selected </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
     4894Selected</span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    45964895This button will cause all the selected constraints on the current tab to be
    45974896deleted. <o:p></o:p></span></p>
     
    46064905parameters keyed to a particular constraint number. When sequential refinement
    46074906is selected (via the <a href="#Controls">Controls tree item</a>), it becomes
    4608 possible to define constraints of form &quot;<tt><i><span style='font-size:
    4609 10.0pt'>p</span></i></tt>:*:<tt><i><span style='font-size:10.0pt'>name</span></i></tt>&quot;
    4610 and &quot;:*:<tt><i><span style='font-size:10.0pt'>name</span></i></tt>&quot;
    4611 (where &quot;<tt><i><span style='font-size:10.0pt'>p</span></i></tt>&quot; is a
    4612 phase number and <tt><i><span style='font-size:10.0pt'>name</span></i></tt> is
    4613 a parameter name). The &quot;*&quot; here is called a wildcard and in a constraint
    4614 or equivalence will cause that to be used for every histogram in turn. </p>
     4907possible to define constraints of form &quot;<span class=GramE><tt><i><span
     4908style='font-size:10.0pt'>p</span></i></tt>:*</span>:<tt><i><span
     4909style='font-size:10.0pt'>name</span></i></tt>&quot; and &quot;:*:<tt><i><span
     4910style='font-size:10.0pt'>name</span></i></tt>&quot; (where &quot;<tt><i><span
     4911style='font-size:10.0pt'>p</span></i></tt>&quot; is a phase number and <tt><i><span
     4912style='font-size:10.0pt'>name</span></i></tt> is a parameter name). The
     4913&quot;*&quot; here is called a wildcard, and in a constraint or equivalence
     4914will cause that to be used for every histogram in turn. </p>
    46154915
    46164916<p class=MsoNormal style='margin-left:.75in'>&nbsp; </p>
     
    46414941histogram number will be ignored and constraints with a &quot;*&quot; where for
    46424942a histogram number will be used. Note that constraints on phase parameters (of
    4643 form &quot;</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span
    4644 style='mso-fareast-font-family:"Times New Roman"'>::</span><tt><i><span
     4943form &quot;</span><span class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span
     4944style='mso-fareast-font-family:"Times New Roman"'>::</span></span><tt><i><span
    46454945style='font-size:10.0pt'>name</span></i></tt><span style='mso-fareast-font-family:
    46464946"Times New Roman"'>&quot; -- without a histogram number specified) will be used
     
    46624962unsatisfiable conflict. <o:p></o:p></span></p>
    46634963
    4664 <p class=MsoNormal style='margin-left:.75in'>Also included when a sequential
    4665 refinements is selected is a menu button labeled <b>&quot;Selected
     4964<p class=MsoNormal style='margin-left:.75in'>Also included when sequential
     4965refinement is selected is a menu button labeled <b>&quot;Selected
    46664966histogram.&quot;</b> With this it is possible to look at constraint problems
    46674967when processing a specific histogram. </p>
     
    46724972
    46734973<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4674 "Times New Roman"'>This window shows the restraints to be used in a refinement.
    4675 It is organized into several tabbed pages, one page for each type of restraint.
    4676 Restraints are developed for an individual phase and act as additional
    4677 observations to be “fitted” during the refinement.<o:p></o:p></span></p>
     4974"Times New Roman"'>This window shows the restraints to be used in a refinement
     4975for each phase (if more than one). It is organized into several tabbed pages, one
     4976page for each type of restraint. Restraints are developed for an individual
     4977phase and act as additional observations to be “fitted” during the refinement.<o:p></o:p></span></p>
    46784978
    46794979<h5 style='margin-left:.5in;tab-stops:125.25pt'><span style='mso-fareast-font-family:
     
    46934993style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    46944994style='mso-fareast-font-family:"Times New Roman"'>You can change the <b
    4695 style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used to
    4696 scale the weights for the entire set of restraints of this type. Default value
    4697 for the weight factor is 1.0.<o:p></o:p></span></p>
     4995style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used
     4996to scale the weights for the entire set of restraints of this type. Default
     4997value for the weight factor is 1.0.<o:p></o:p></span></p>
    46984998
    46994999<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    47175017style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
    47185018restraints and change individual values; grayed out regions cannot be changed.
    4719 The ‘calc’ values are determined from the atom positions in your structure,
    4720 ‘obs’ values are the target values for the restraint and ‘esd’ is the
    4721 uncertainty used to weight the restraint in the refinement (multiplied by the
    4722 weight factor).<o:p></o:p></span></p>
     5019The ‘calc’ values are determined from the atom positions in your structure, ‘<span
     5020class=SpellE>obs</span>’ values are the target values for the restraint and ‘<span
     5021class=SpellE>esd</span>’ is the uncertainty used to weight the restraint in the
     5022refinement (multiplied by the weight factor).<o:p></o:p></span></p>
    47235023
    47245024<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    47345034style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    47355035style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    4736 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
    4737 phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    4738 active if there is more than one phase in your project. A dialog box will
    4739 appear with a list of the phases, select the one you want for restraint
    4740 development.<o:p></o:p></span></p>
     5036style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
     5037restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     5038this takes you through a sequence of dialog boxes which ask for the identities
     5039of the atoms involved in the restraint and the value to be assigned to the
     5040restraint. The <span class=SpellE>esd</span> is given a default value which can
     5041be changed after the restraints are created.<o:p></o:p></span></p>
    47415042
    47425043<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    47455046style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    47465047style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    4747 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    4748 this takes you through a sequence of dialog boxes which ask for the identities
    4749 of the atoms involved in the restraint and the value to be assigned to the
    4750 restraint. The esd is given a default value which can be changed after the
    4751 restraints are created.<o:p></o:p></span></p>
     5048residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     5049– if the phase is a ‘macromolecule’ then develop the restraints from a selected
     5050‘macro’ file based on those used in GSAS for this purpose. A file dialog box is
     5051shown directed to /<span class=SpellE>GSASIImacros</span>; be sure to select
     5052the correct file.<o:p></o:p></span></p>
    47525053
    47535054<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    47565057style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    47575058style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
    4758 residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4759 – if the phase is a ‘macromolecule’ then develop the restraints from a selected
    4760 ‘macro’ file based on those used in GSAS for this purpose. A file dialog box is
    4761 shown directed to /GSASIImacros; be sure to select the correct file.<o:p></o:p></span></p>
     5059MOGUL restraints </span></b><span style='mso-fareast-font-family:"Times New Roman"'>–
     5060add restraints in the style of the MOGUL program<o:p></o:p></span></p>
    47625061
    47635062<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    47705069style='mso-bidi-font-weight:normal'>Torsion restraints</b>’ or ‘<b
    47715070style='mso-bidi-font-weight:normal'>Ramachandran restraints</b>’, then a plot
    4772 will be made of the restraint distribution; torsions as 1-D plots of angle vs.
    4773 pseudopotential energy and Ramachandran ones as 2-D plot of psi vs phi. In each
    4774 case a dialog box will appear asking for the residue types or specific torsion
    4775 angles to plot. Each plot will show the observed distribution (blue) obtained
    4776 from a wide variety of high resolution protein structures and those found (red
    4777 dots) for your structure. The restraints are based on a pseudopotential (red
    4778 curve or contours – favorable values at the peaks) which has been developed
    4779 from the observed distributions for each residue type.<o:p></o:p></span></p>
     5071will be made of the restraint distribution; torsions as 1-D plots of angle vs. pseudopotential
     5072energy and Ramachandran ones as 2-D plot of psi vs phi. In each case a dialog
     5073box will appear asking for the residue types or specific torsion angles to
     5074plot. Each plot will show the observed distribution (blue) obtained from a wide
     5075variety of high-resolution protein structures and those found (red dots) for
     5076your structure. The restraints are based on a pseudopotential (red curve or
     5077contours – favorable values at the peaks) which has been developed from the
     5078observed distributions for each residue type.<o:p></o:p></span></p>
    47805079
    47815080<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    47855084style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    47865085value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this
    4787 changes the ‘obsd’ value for selected restraints; a dialog box will appear
    4788 asking for the new value. <o:p></o:p></span></p>
     5086changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a
     5087dialog box will appear asking for the new value. <o:p></o:p></span></p>
    47895088
    47905089<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    47935092style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    47945093</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    4795 style='mso-fareast-font-family:"Times New Roman"'>Change esd</span></b><span
    4796 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘esd’
    4797 value for selected restraints; a dialog box will appear asking for the new
    4798 value.<o:p></o:p></span></p>
     5094style='mso-fareast-font-family:"Times New Roman"'>Change <span class=SpellE>esd</span></span></b><span
     5095style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘<span
     5096class=SpellE>esd</span>’ value for selected restraints; a dialog box will
     5097appear asking for the new value.<o:p></o:p></span></p>
    47995098
    48005099<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
     
    48225121
    48235122<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    4824 text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
     5123text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
    48255124style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    48265125style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    48315130
    48325131<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4833 auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
     5132auto;text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
    48345133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    48355134style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48365135style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    4837 normal'>Edit</b>’ – the entries listed below depend on which type of rigid body
    4838 is selected.<o:p></o:p></span></p>
     5136normal'>Edit Vector Body</b>’ or <b>‘Edit Residue Body’</b> – the entries
     5137listed below depend on which type of rigid body is selected.<o:p></o:p></span></p>
    48395138
    48405139<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4841 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><b
     5140auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><b
    48425141style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    48435142style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    48525151
    48535152<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4854 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
     5153auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span
    48555154style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    48565155style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    48585157XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    48595158(Residue rigid bodies) this reads a text file containing a set of Cartesian
    4860 coordinates describing a rigid body model. Each line has atom type (e.g. C, Na,
    4861 etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>
     5159coordinates describing a rigid body model. Each line has atom type (<span
     5160class=GramE>e.g.</span> C, Na, etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>
    48625161
    48635162<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4864 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
     5163auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span
    48655164style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    48665165style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    48675166style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Define
    48685167sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    4869 (Residue rigid bodies) this defines a variable torsion angle in a sequence of
    4870 dialog boxes. The first one asks for the origin and the second asks for the
    4871 pivot atom for the torsion from the nearest neighbors to the origin atom; the
    4872 atoms that ride on the selected torsion are automatically found from their bond
    4873 lengths.<o:p></o:p></span></p>
     5168(Residue rigid bodies) this defines a variable torsion angle in a sequence of dialog
     5169boxes. The first one asks for the origin and the second asks for the pivot atom
     5170for the torsion from the nearest neighbors to the origin atom; the atoms that
     5171ride on the selected torsion are automatically found from their bond lengths.<o:p></o:p></span></p>
    48745172
    48755173<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4876 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
     5174auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span
    48775175style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    48785176style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    48805178residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    48815179(Residue rigid bodies) this reads a predetermined macro file that contains
    4882 standard (Engh &amp; Huber) coordinates for the amino acids found in natural
    4883 proteins along with predetermined variable torsion angle definitions.<o:p></o:p></span></p>
     5180standard (<span class=SpellE>Engh</span> &amp; Huber) coordinates for the amino
     5181acids found in natural proteins along with predetermined variable torsion angle
     5182definitions.<o:p></o:p></span></p>
    48845183
    48855184<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4886 auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
     5185auto;text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
    48875186style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    48885187style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    48895188style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined
    4890 you can plot it, change its name or manipulate any torsion angle to see the
    4891 effect on the plot.<o:p></o:p></span></p>
     5189you can plot it, change its <span class=GramE>name</span> or manipulate any
     5190torsion angle to see the effect on the plot.<o:p></o:p></span></p>
    48925191
    48935192<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    4894 text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
     5193text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
    48955194style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    48965195style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    49045203a sequential refinement has been run. (See the <a href="#Controls">Controls
    49055204tree item</a> to set the histograms to be used in a sequential refinement and
    4906 use the Calculate/Sequential refine menu command to run the refinement.) When
    4907 this is selected, the window tabulates the sequential refinement results. The
    4908 columns are the parameter names; the naming convention is ‘p:h:name:n’ where
     5205use the Calculate/Sequential refine menu command to run the refinement.) <span
     5206class=GramE>A number of</span> other fitting processes within GSAS-II can be
     5207done sequentially, each will have its own differently named set of sequential
     5208results When any one is selected, the window tabulates the sequential
     5209refinement results. The columns are the parameter names; the naming convention
     5210is generally ‘<span class=SpellE>p:h:<span class=GramE>name:n</span></span>’ where
    49095211‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the parameter
    49105212name, and ‘n’ (if needed) is the item number (e.g. atom number). The rows are
     
    49145216can I do here?<o:p></o:p></span></h5>
    49155217
    4916 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
     5218<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
    49175219style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49185220normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
     
    49205222style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span
    49215223style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    4922 normal;mso-bidi-font-weight:bold'> – this will display the variance-covariance
    4923 matrix for the refinement with that data set.<o:p></o:p></span></h5>
    4924 
    4925 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
     5224normal;mso-bidi-font-weight:bold'> – a right mouse button will display the
     5225variance-covariance matrix for the refinement with that data set; a left mouse
     5226button will display its powder data fit.<o:p></o:p></span></h5>
     5227
     5228<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
    49265229style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49275230normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
     
    49315234font-weight:normal;mso-bidi-font-weight:bold'> – this will display a plot of
    49325235that parameter across the sequence of data sets. Error bars for each value are
    4933 also shown.<o:p></o:p></span></h5>
    4934 
    4935 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
     5236also shown. Selecting multiple columns (hold Ctrl key down for subsequent
     5237picks) will plot all as individual curves.<o:p></o:p></span></h5>
     5238
     5239<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
    49365240style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49375241normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
     
    49395243style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49405244normal;mso-bidi-font-weight:bold'>Menu ‘</span><span style='mso-fareast-font-family:
    4941 "Times New Roman";color:windowtext'>Background’ – </span><span
     5245"Times New Roman";color:windowtext'>Columns/Rows’ – </span><span
    49425246style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49435247normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
    49445248
    4945 <h5 style='margin-left:1.75in;text-indent:-.25in;mso-list:l14 level2 lfo8'><![if !supportLists]><span
     5249<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
    49465250style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    49475251normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
    49485252style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    4949 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span
     5253style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Set used</span><span
    49505254style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    4951 normal;mso-bidi-font-weight:bold'> – this will create a text file of selected
    4952 columns with values and corresponding esds. A file dialog box will appear; give
    4953 a suitable file name; you may change directory if desired.<o:p></o:p></span></h5>
     5255normal;mso-bidi-font-weight:bold'> – this allows you to select in a dialog
     5256which entries to use; those not used are not plotted or used in further
     5257processing.<o:p></o:p></span></h5>
     5258
     5259<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5260style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5261normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span
     5262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5263style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Update phase
     5264from row </span><span style='mso-fareast-font-family:"Times New Roman";
     5265color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– this updates
     5266the phase parameters from the entries in the selected row. Normally the phase
     5267parameters at the end of a sequential fit are those obtained from the last
     5268histogram.<o:p></o:p></span></h5>
     5269
     5270<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5271style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5272normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span
     5273style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5274style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Set phase <span
     5275class=SpellE>vals</span> </span><span style='mso-fareast-font-family:"Times New Roman";
     5276color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– same as
     5277previous except you can pick which parameters to update.<o:p></o:p></span></h5>
     5278
     5279<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5280style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5281normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span
     5282style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5283style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Plot
     5284selected cols </span><span style='mso-fareast-font-family:"Times New Roman";
     5285color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– plots the
     5286selected columns (redundant as selecting the columns automatically plots them)<o:p></o:p></span></h5>
     5287
     5288<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5289style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5290normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span
     5291style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5292style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Rename
     5293selected cols </span><span style='mso-fareast-font-family:"Times New Roman";
     5294color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– can change
     5295column names with this<o:p></o:p></span></h5>
     5296
     5297<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5298style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5299normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>f.<span
     5300style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5301</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     5302color:windowtext'>Save selected as text </span><span style='mso-fareast-font-family:
     5303"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     5304bold'>– gives a txt file with columns of data from those selected.<o:p></o:p></span></h5>
     5305
     5306<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5307style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5308normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>g.<span
     5309style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5310style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save
     5311selected as CSV </span><span style='mso-fareast-font-family:"Times New Roman";
     5312color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– gives a comma
     5313separated values (CSV) file of selected columns.<o:p></o:p></span></h5>
     5314
     5315<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5316style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5317normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>h.<span
     5318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5319style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Compute
     5320average </span><span style='mso-fareast-font-family:"Times New Roman";
     5321color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– gives average(<span
     5322class=SpellE>esd</span>) for selected column values.<o:p></o:p></span></h5>
     5323
     5324<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5325style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5326normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>i.<span
     5327style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5328</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     5329color:windowtext'>Hide columns </span><span style='mso-fareast-font-family:
     5330"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     5331bold'>– you can select/deselect columns to </span><u><span style='mso-fareast-font-family:
     5332"Times New Roman";color:windowtext;mso-bidi-font-weight:normal'>not</span></u><span
     5333style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5334normal;mso-bidi-font-weight:bold'> show in table.<o:p></o:p></span></h5>
     5335
     5336<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5337style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5338normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>j.<span
     5339style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5340</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
     5341color:windowtext'>Save all as CSV </span><span style='mso-fareast-font-family:
     5342"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     5343bold'>– gives a CSV file for all table entries.<o:p></o:p></span></h5>
     5344
     5345<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
     5346style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5347normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>4.<span
     5348style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5349style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5350normal'>Menu</span><span style='mso-fareast-font-family:"Times New Roman";
     5351color:windowtext'> ‘Pseudo Vars’ –</span><span style='mso-fareast-font-family:
     5352"Times New Roman";color:windowtext;font-weight:normal'> this is used to create
     5353derived results from sequentially refined parameters; new columns are the
     5354result.</span><span style='mso-fareast-font-family:"Times New Roman";
     5355color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5356
     5357<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5358style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5359normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     5360style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5361style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Add Formula</span><span
     5362style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5363normal'> – create a formula used to make a derived result.</span><span
     5364style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5365normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5366
     5367<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5368style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5369normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span
     5370style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5371style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight:
     5372normal'>Add Distance</span><span style='mso-fareast-font-family:"Times New Roman";
     5373color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – adds a new
     5374column for a specific interatomic distance.<o:p></o:p></span></h5>
     5375
     5376<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5377style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5378normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span
     5379style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5380style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight:
     5381normal'>Add Angle</span><span style='mso-fareast-font-family:"Times New Roman";
     5382color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – adds a new
     5383column for a specific 3-atom angle.<o:p></o:p></span></h5>
     5384
     5385<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5386style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5387normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span
     5388style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5389style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight:
     5390normal'>Delete</span><span style='mso-fareast-font-family:"Times New Roman";
     5391color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – to remove a
     5392pseudo variable formula.<o:p></o:p></span></h5>
     5393
     5394<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5395style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5396normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span
     5397style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5398style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight:
     5399normal'>Edit</span><span style='mso-fareast-font-family:"Times New Roman";
     5400color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – to change a
     5401selected formula.<o:p></o:p></span></h5>
     5402
     5403<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
     5404style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5405normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>5.<span
     5406style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5407style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5408normal;mso-bidi-font-weight:bold'>Menu </span><span style='mso-fareast-font-family:
     5409"Times New Roman";color:windowtext;mso-bidi-font-weight:normal'>‘Parametric
     5410Fit’</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     5411font-weight:normal;mso-bidi-font-weight:bold'> - </span><span style='mso-fareast-font-family:
     5412"Times New Roman";color:windowtext;font-weight:normal'>this is used to create
     5413fitting models for any column of sequential results.</span><span
     5414style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5415normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5416
     5417<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5418style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5419normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     5420style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5421style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Add equation</span><span
     5422style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5423normal'> – add a parametric fitting equation. At the end of this step, it will
     5424be used to give refined values of the coefficients with <span class=SpellE>esds</span>
     5425based of a full error propagation from the variance-covariance matrices from
     5426the individual refinements.</span><span style='mso-fareast-font-family:"Times New Roman";
     5427color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5428
     5429<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5430style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5431normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span
     5432style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5433style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Copy
     5434equation</span><span style='mso-fareast-font-family:"Times New Roman";
     5435color:windowtext;font-weight:normal'> – make a copy of a parametric equation.</span><span
     5436style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5437normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5438
     5439<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5440style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5441normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span
     5442style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5443style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Delete
     5444equation</span><span style='mso-fareast-font-family:"Times New Roman";
     5445color:windowtext;font-weight:normal'> – to remove a parametric equation.</span><span
     5446style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5447normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5448
     5449<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5450style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5451normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span
     5452style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5453style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Edit
     5454equation</span><span style='mso-fareast-font-family:"Times New Roman";
     5455color:windowtext;font-weight:normal'> – to edit an equation.</span><span
     5456style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5457normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5458
     5459<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5460style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5461normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span
     5462style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5463style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Fit to
     5464equation(s)</span><span style='mso-fareast-font-family:"Times New Roman";
     5465color:windowtext;font-weight:normal'> – do the fitting of the parametric
     5466equations to the data.</span><span style='mso-fareast-font-family:"Times New Roman";
     5467color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5468
     5469<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span
     5470style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5471normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>6.<span
     5472style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5473style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5474normal'>Menu</span><span style='mso-fareast-font-family:"Times New Roman";
     5475color:windowtext'> ‘Seq export’ – </span><span style='mso-fareast-font-family:
     5476"Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:
     5477bold'><o:p></o:p></span></h5>
     5478
     5479<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5480style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5481normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     5482style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5483style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Project as –
     5484</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     5485font-weight:normal'>only choice is as a full <span class=SpellE>cif</span>
     5486file.</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     5487font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
     5488
     5489<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5490style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5491normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span
     5492style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5493style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Phase as –</span><span
     5494style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5495normal;mso-bidi-font-weight:bold'> either a “quick’ <span class=SpellE>cif</span>
     5496or a CSV file<o:p></o:p></span></h5>
     5497
     5498<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5499style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5500normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span
     5501style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5502style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Powder as –</span><span
     5503style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5504normal;mso-bidi-font-weight:bold'> either a powder pattern <span class=SpellE>cif</span>,
     5505a histogram CSV file or a reflection list CSV file.<o:p></o:p></span></h5>
     5506
     5507<h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span
     5508style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
     5509normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span
     5510style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5511style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save table
     5512as CSV –</span><span style='mso-fareast-font-family:"Times New Roman";
     5513color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> same as item
     55143-j. above. <o:p></o:p></span></h5>
     5515
     5516<h5 style='margin-left:.5in'>What can I do with the plot?</h5>
     5517
     5518<h5><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;
     5519font-weight:normal;mso-bidi-font-weight:bold'><o:p>&nbsp;</o:p></span></h5>
    49545520
    49555521<div class=MsoNormal align=center style='text-align:center'><span
     
    49775543They are described below.</p>
    49785544
    4979 <h2 style='margin-left:.25in'><a name=PWDR><span style='mso-fareast-font-family:
     5545<h2 style='margin-left:-13.5pt'><a name=PWDR><span style='mso-fareast-font-family:
    49805546"Times New Roman"'>6A. Powder Histograms - type PWDR</span></a><span
    49815547style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2>
     
    49845550"Times New Roman"'>[<a href="gsasII-pwdr.html">see separate page</a>]<o:p></o:p></span></p>
    49855551
    4986 <h2 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
    4987 name=HKLF><span style='mso-fareast-font-family:"Times New Roman"'>6B. Single
    4988 Crystal Histograms – type HKLF </span></a></h2>
     5552<h2><a name=HKLF><span style='mso-fareast-font-family:"Times New Roman"'>6B.
     5553Single Crystal Histograms – type HKLF </span></a><span style='mso-fareast-font-family:
     5554"Times New Roman"'><o:p></o:p></span></h2>
     5555
     5556<h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5557style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     5558
     5559<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
     5560can change the weight factor. This is a multiplier on <span class=GramE>all of</span>
     5561the reflection weights in this histogram. Rarely needs to be changed.<o:p></o:p></span></p>
     5562
     5563<p style='margin-left:.75in'>Menu <b>Commands</b> <o:p></o:p></p>
     5564
     5565<p class=MsoListParagraphCxSpFirst style='margin-left:1.25in;mso-add-space:
     5566auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5567style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     5568style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Error
     5569Analysis</b> – this produces a ‘normal probability’ plot for the refinement
     5570result as bounded by the limits. The slope and intercept of the curve in the
     5571central region (-1 &lt; / &lt; 1) are shown on the plot status line. The slope
     5572is the GOF for the best fit set of data points (~68% of the data).</p>
     5573
     5574<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     5575auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5576style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     5577style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Merge
     5578HKLs </b>– this combines equivalent/duplicate reflections according to space
     5579group and some options to make a unique and averaged set of structure factors.</p>
     5580
     5581<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     5582auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5583style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     5584style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     5585style='mso-fareast-font-family:"Times New Roman"'>Plot 1D HKLs</span></b><span
     5586style='mso-fareast-font-family:"Times New Roman"'> – shows a stick diagram
     5587scaled to Fc<sup>2</sup> for the reflection for the selected phase</span></p>
     5588
     5589<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     5590auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5591style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     5592style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     5593style='mso-fareast-font-family:"Times New Roman"'>Plot HKLs</span></b><span
     5594style='mso-fareast-font-family:"Times New Roman"'> (the default plot)– shows a
     5595HKL layer with rings scaled to F or F2 for <span class=SpellE>Fo</span> and Fc.
     5596+/- steps through the layers and <span class=SpellE><span class=GramE>h,k</span></span>
     5597or l selects the orientation – see K box for all the possible commands.</span></p>
     5598
     5599<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     5600auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5601style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     5602style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     5603style='mso-fareast-font-family:"Times New Roman"'>Plot 3D HKLs</span></b><span
     5604style='mso-fareast-font-family:"Times New Roman"'> – shows a 3D representation
     5605of the unique part reciprocal space points for this phase. The save as/key item
     5606in the plot status bar shows the various commands for modifying this plot.</span></p>
     5607
     5608<p class=MsoListParagraphCxSpLast style='margin-left:1.25in;mso-add-space:auto;
     5609text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span
     5610style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     5611style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5612</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     5613params </span></b>- <o:p></o:p></p>
     5614
     5615<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    49895616
    49905617<h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    50015628
    50025629<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    5003 style='mso-fareast-font-family:"Times New Roman"'>This window shows the
    5004 reflections for this single crystal data set. <o:p></o:p></span></p>
     5630style='mso-fareast-font-family:"Times New Roman"'>This window shows the reflections
     5631for this single crystal data set. <o:p></o:p></span></p>
     5632
     5633<h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5634style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span
     5635class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline:
     5636none'><o:p></o:p></span></span></span></h5>
     5637
     5638<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
     5639text-indent:-.25in;mso-list:l11 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5640class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     5641color:windowtext;text-decoration:none;text-underline:none'><span
     5642style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span
     5643style='mso-fareast-font-family:"Times New Roman"'>Menu<b style='mso-bidi-font-weight:
     5644normal'> ‘Reflection List’ </b>– some items are useful for SHKL (single
     5645crystal) histograms.<span class=MsoHyperlink><span style='color:windowtext;
     5646text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     5647
     5648<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5649auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5650style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     5651style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5652style='mso-fareast-font-family:"Times New Roman"'>Select phase – if there is
     5653more than one phase; you can select another phase; the window title will show
     5654which phase is shown. You can also simply select the tab for the desired phase.</span><o:p></o:p></p>
     5655
     5656<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5657auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5658style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     5659style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5660style='mso-fareast-font-family:"Times New Roman"'>Plot 1D HKLs – shows a stick
     5661diagram scaled to Fc<sup>2</sup> for the reflection for the selected phase<o:p></o:p></span></p>
     5662
     5663<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5664auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5665style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     5666style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5667style='mso-fareast-font-family:"Times New Roman"'>Plot HKLs (the default plot)–
     5668shows a HKL layer with rings scaled to F or F2 for <span class=SpellE>Fo</span>
     5669and Fc. +/- steps through the layers and <span class=SpellE><span class=GramE>h,k</span></span>
     5670or l selects the orientation – see K box for all the possible commands.<o:p></o:p></span></p>
     5671
     5672<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5673auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5674style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     5675style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5676style='mso-fareast-font-family:"Times New Roman"'>Plot 3D HKLs – shows a 3D
     5677representation of the unique part reciprocal space points for this phase. The
     5678save as/key item in the plot status bar shows the various commands for
     5679modifying this plot.<o:p></o:p></span></p>
     5680
     5681<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     5682auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5683style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     5684style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5685style='mso-fareast-font-family:"Times New Roman"'>Wilson statistics – displays
     5686a Wilson plot for the intensities.<o:p></o:p></span></p>
     5687
     5688<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     5689text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5690class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     5691color:windowtext;text-decoration:none;text-underline:none'><span
     5692style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5693</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     5694"Times New Roman"'>Show/hide extinct reflections – can exclude space group
     5695extinctions from the list (not valid for PWDR data).</span><span
     5696class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     5697text-underline:none'><o:p></o:p></span></span></p>
     5698
     5699<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5700style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    50055701
    50065702<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    50105706<p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'><span
    50115707style='mso-fareast-font-family:"Times New Roman"'>By default, the plot will
    5012 show a l=0 layer of reflections on a square grid as rings proportional to F<sub>o</sub>
    5013 (blue), F<sub>c</sub> (green) and a central dot (green or red) proportional to
    5014 F<sub>o</sub>-F<sub>c</sub>.<o:p></o:p></span></span></p>
     5708show a l=0 layer of reflections on a square grid as rings proportional to <span
     5709class=SpellE>F<sub>o</sub></span> (blue), F<sub>c</sub> (green) and a central
     5710dot (green or red) proportional to <span class=SpellE>F<sub>o</sub></span>-F<sub>c</sub>.<o:p></o:p></span></span></p>
    50155711
    50165712<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    50185714can I do with the plot?</span></span></h5>
    50195715
    5020 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'>The “K”
    5021 box in the plot controls shows the 14 keystroke controls for the plot – they
    5022 are generally self-explanatory.</span></p>
     5716<p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'>The
     5717“K” box in the plot controls shows the 14 keystroke controls for the plot –
     5718they are generally self-explanatory.</span></p>
    50235719
    50245720<h2 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    50475743
    50485744<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    5049 Optimize PDF button can be used to refine the values of the &quot;Flat
    5050 Bkg&quot;, &quot;Background ratio&quot; and &quot;Ruland width&quot; parameters
    5051 to best agree with the -4*pi*r line that is plotted for r &lt; Rmin. Rmin
    5052 should be set to a distance below the shortest expected interatomic distance
    5053 for the material. </p>
     5745Optimize PDF button can be used to refine the values of the &quot;Flat <span
     5746class=SpellE>Bkg</span>&quot;, &quot;Background ratio&quot; and &quot;Ruland
     5747width&quot; parameters to best agree with the -4*pi*r line that is plotted for
     5748r &lt; <span class=SpellE>Rmin</span>. <span class=SpellE>Rmin</span> should be
     5749set to a distance below the shortest expected interatomic distance for the
     5750material. </p>
    50545751
    50555752<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What
     
    50575754
    50585755<p style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    5059 PDF parameters can be changed, triggering recomputation of the <a
    5060 href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a href="#PDF_F_Q">F(Q)</a>
    5061 and <a href="#PDF_G_R">G(R) functions</a>. Available menu commands are: </p>
     5756PDF parameters can be changed, triggering <span class=SpellE>recomputation</span>
     5757of the <a href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a
     5758href="#PDF_F_Q">F(Q)</a> and <a href="#PDF_G_R">G(R) functions</a>. Available menu
     5759commands are: </p>
    50625760
    50635761<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    50655763
    50665764<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    5067 style='mso-fareast-font-family:"Times New Roman"'>Adds a new element to the chemical
    5068 formula by clicking on a periodic table. Note that the number of atoms of this
    5069 type in the empirical formula must still be entered. <o:p></o:p></span></p>
     5765style='mso-fareast-font-family:"Times New Roman"'>Adds a new element to the
     5766chemical formula by clicking on a periodic table. Note that the number of atoms
     5767of this type in the empirical formula must still be entered. <o:p></o:p></span></p>
    50705768
    50715769<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    50735771
    50745772<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    5075 style='mso-fareast-font-family:"Times New Roman"'>Removes a previously-entered
     5773style='mso-fareast-font-family:"Times New Roman"'>Removes a <span class=GramE>previously-entered</span>
    50765774element from the chemical formula. <o:p></o:p></span></p>
    50775775
     
    51035801style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDF for the
    51045802current entry. This is usually done automatically when values are changed, but
    5105 if not this can be forced with this menu item. <o:p></o:p></span></p>
     5803if <span class=GramE>not</span> this can be forced with this menu item. <o:p></o:p></span></p>
    51065804
    51075805<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    51105808<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    51115809style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDFs for all
    5112 selected PDF entries. This is usually done after Copy Controls is used. By
    5113 default PDFs are optimized to reduce the low G(r) region, but this can be
    5114 turned off. <o:p></o:p></span></p>
     5810selected PDF entries. This is usually done after Copy Controls is used. By <span
     5811class=GramE>default</span> PDFs are optimized to reduce the low G(r) region,
     5812but this can be turned off. <o:p></o:p></span></p>
    51155813
    51165814<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    51375835
    51385836<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    5139 style='mso-fareast-font-family:"Times New Roman"'>if multiple PDFs are
    5140 available, then a contour plot is shown for the displayed function. All data
    5141 sets must be the same length as the first one to be included in the contour
    5142 plot. <o:p></o:p></span></p>
     5837style='mso-fareast-font-family:"Times New Roman"'>if multiple PDFs are available,
     5838then a contour plot is shown for the displayed function. All data sets must be
     5839the same length as the first one to be included in the contour plot. <o:p></o:p></span></p>
    51435840
    51445841<p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b><span
     
    52655962"Times New Roman"'>When a 2D diffraction image (prefix ‘IMG’) is selected from
    52665963the data tree, the image is displayed as a color contoured picture. At a
    5267 minimum, a small ‘X’ shows the currently defined location of the incident beam on
    5268 the image plane (NB: it could off to one side or the other depending on
     5964minimum, a small ‘X’ shows the currently defined location of the incident beam
     5965on the image plane (NB: it could off to one side or the other depending on
    52695966detector location). Optionally, the integration limits are shown as an interior
    52705967arc, an outer arc and green (beginning 2</span><span style='font-family:Symbol;
     
    52785975Symbol'>Q</span></span><span style='mso-fareast-font-family:"Times New Roman"'>
    52795976limit) as well as “cake” section limits (dashed lines) connecting the two.
    5280 These are set in <b>Image Controls</b>. There may be a frame mask (green) that encloses
    5281 the area used for subsequent integration or other analysis. Red outlines and
    5282 pixels indicated selected areas/pixels that are excluded (masked) from further
    5283 use; the settings for these are found in <b>Masks</b>. The data window for IMG
    5284 shows some controls, most of which are rarely modified (e.g., pixel dimensions)
    5285 and are usually obtained via the image importer from either the image header or
    5286 a metadata file associated with the image. It is the user’s/instrument
    5287 scientist’s responsibility to ensure the accuracy of these values.<o:p></o:p></span></p>
     5977These are set in <b>Image Controls</b>. There may be a frame mask (green) that
     5978encloses the area used for subsequent integration or other analysis. Red
     5979outlines and pixels indicated selected areas/pixels that are excluded (masked) from
     5980further use; the settings for these are found in <b>Masks</b>. The data window
     5981for IMG shows some controls, most of which are rarely modified (e.g., pixel
     5982dimensions) and are usually obtained via the image importer from either the
     5983image header or a metadata file associated with the image. It is the
     5984user’s/instrument scientist’s responsibility to ensure the accuracy of these
     5985values.<o:p></o:p></span></p>
    52885986
    52895987<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What
    5290 can I do here?<o:p></o:p></h5>
     5988can I do here?</h5>
    52915989
    52925990<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    53516049"Times New Roman"'>This uses the same image (from a glass slide) used for
    53526050polarization analysis to determine a gain map for the detector. The process
    5353 uses the result of an integration of the glass pattern to normalize the entire detector
    5354 pixel array. The result (~1.0 for all pixels) is the scaled by 1000, converted
    5355 to integers and stored as a GSAS-II image file (NB: this is a python pickle
    5356 file and thus not usable by other programs) and entered in the GSAS-II data
    5357 tree. You can view it to see what the map looks like (select its IMG entry). The
    5358 gain map file can be imported into other projects using the same detector. If
    5359 selected in Image Controls, the image is immediately corrected for the gain
    5360 map.<o:p></o:p></span></p>
     6051uses the result of an integration of the glass pattern to normalize the entire
     6052detector pixel array. The result (~1.0 for all pixels) is the scaled by 1000,
     6053converted to integers and stored as a GSAS-II image file (NB: this is a python
     6054pickle file and thus not usable by other programs) and entered in the GSAS-II
     6055data tree. You can view it to see what the map looks like (select its IMG
     6056entry). The gain map file can be imported into other projects using the same
     6057detector. If selected in Image Controls, the image is immediately corrected for
     6058the gain map.<o:p></o:p></span></p>
    53616059
    53626060<h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    53816079calibration values from a diffraction pattern image taken with a calibrant) and
    53826080for integration. Other menu commands allow the values on the window to be saved
    5383 to a file, read from a file or copied to other images. The &quot;Xfer
    5384 Angles&quot; menu command scales the current integration range for other images
    5385 located at different detector distances. <span class=MsoHyperlink><span
    5386 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p>
     6081to a file, read from a <span class=GramE>file</span> or copied to other images.
     6082The &quot;Xfer Angles&quot; menu command scales the current integration range
     6083for other images located at different detector distances. <span
     6084class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     6085text-underline:none'><o:p></o:p></span></span></p>
    53876086
    53886087<h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    53916090<p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    53926091style='mso-fareast-font-family:"Times New Roman"'>Image masks are used
    5393 designate areas of an image that should not be included in the integration,
    5394 typically used due to detector irregularities, shadows of the beam stop,
    5395 single-crystal peaks from a mounting, etc. Masks can be created with a menu
    5396 command or with keyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p>
     6092designate areas of an image that should not be included in the integration, typically
     6093used due to detector irregularities, shadows of the beam stop, single-crystal
     6094peaks from a mounting, etc. Masks can be created with a menu command or with
     6095keyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p>
    53976096
    53986097<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5399 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6098margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54006099style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    54016100style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    54046103
    54056104<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5406 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6105margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54076106style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    54086107style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5409 style='mso-fareast-font-family:"Times New Roman"'>Ring masks: occludes a specific
    5410 Bragg reflection (a ring placed relative to the image center). The location and
    5411 thickness of the ring are specified in degrees 2-theta. <o:p></o:p></span></p>
     6108style='mso-fareast-font-family:"Times New Roman"'>Ring masks: occludes a
     6109specific Bragg reflection (a ring placed relative to the image center). The location
     6110and thickness of the ring are specified in degrees 2-theta. <o:p></o:p></span></p>
    54126111
    54136112<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5414 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6113margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54156114style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    54166115style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    54176116style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occlude a section
    5418 of a Bragg reflection, similar to a ring mask, except that in addition to the
    5419 location and thickness of the ring, the mask has a starting and ending
    5420 azimuthal angle. <o:p></o:p></span></p>
     6117of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except
     6118that in addition to the location and thickness of the ring, the mask has a
     6119starting and ending azimuthal angle. <o:p></o:p></span></p>
    54216120
    54226121<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5423 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6122margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54246123style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    54256124style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5426 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an arbitrary
    5427 region created by line segments joining a series of points specified in image
    5428 coordinates (mm). Pixels inside the polygon mask are not used for integration. <o:p></o:p></span></p>
     6125style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an
     6126arbitrary region created by line segments joining a series of points specified
     6127in image coordinates (mm). Pixels inside the polygon mask are not used for
     6128integration. <o:p></o:p></span></p>
    54296129
    54306130<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5431 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6131margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54326132style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    54336133style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5434 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an arbitrary
    5435 region created by line segments joining a series of points specified in image
    5436 coordinates (mm). Typically, a point is placed near each corner of the image.
    5437 Only pixels inside the frame mask are used for integration. Only one frame mask
    5438 can be defined. <o:p></o:p></span></p>
     6134style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an
     6135arbitrary region created by line segments joining a series of points specified
     6136in image coordinates (mm). Typically, a point is placed near each corner of the
     6137image. Only pixels inside the frame mask are used for integration. Only one
     6138frame mask can be defined. <o:p></o:p></span></p>
    54396139
    54406140<h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What
     
    54616161
    54626162<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5463 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6163margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54646164style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    54656165style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    54676167
    54686168<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create
    5469 Spot masks</b> after a menu command by clicking on the location on the image
    5470 that should be masked. There are also two ways to create spot masks with the
     6169Spot masks</b> after a menu command by clicking on the location on the image that
     6170should be masked. There are also two ways to create spot masks with the
    54716171keyboard: </p>
    54726172
    54736173<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5474 margin-left:2.2in;text-indent:-.25in;mso-list:l13 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6174margin-left:2.2in;text-indent:-.25in;mso-list:l16 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54756175style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    54766176mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
    54776177style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5478 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then
    5479 left-click successively on multiple locations for spot masks. Press the 's' key
    5480 again or <a href="#Mac_rightclick">right-click*</a> to stop adding spot masks. <o:p></o:p></span></p>
     6178style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then <span
     6179class=GramE>left-click</span> successively on multiple locations for spot
     6180masks. Press the 's' key again or <a href="#Mac_rightclick">right-click*</a> to
     6181stop adding spot masks. <o:p></o:p></span></p>
    54816182
    54826183<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5483 margin-left:2.2in;text-indent:-.25in;mso-list:l13 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6184margin-left:2.2in;text-indent:-.25in;mso-list:l16 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    54846185style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    54856186mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    54906191
    54916192<p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    5492 default size for newly-created spot masks is determined by the <tt><span
    5493 style='font-size:10.0pt'>Spot_mask_diameter</span></tt> <a href="#Preferences">configuration
    5494 variable</a> or 1.0 mm, if not specified. </p>
     6193default size for <span class=GramE>newly-created</span> spot masks is
     6194determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Spot_mask_diameter</span></tt></span>
     6195<a href="#Preferences">configuration variable</a> or 1.0 mm, if not specified. </p>
    54956196
    54966197<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    5497 Spot mask location</b> by left-clicking inside or on the edge the of the mask
    5498 and then drag the spot mask to a new location. </p>
     6198Spot mask location</b> by <span class=GramE>left-clicking</span> inside or on
     6199the edge the of the mask and then drag the spot mask to a new location. </p>
    54996200
    55006201<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
     
    55036204
    55046205<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5505 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6206margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    55066207style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    55076208style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    55146215
    55156216<p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    5516 default thickness for newly-created ring masks is determined by the <tt><span
    5517 style='font-size:10.0pt'>Ring_mask_thickness</span></tt> <a href="#Preferences">configuration
    5518 variable</a> or 0.1 degrees (2theta) if not specified. </p>
     6217default thickness for <span class=GramE>newly-created</span> ring masks is
     6218determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span>
     6219<a href="#Preferences">configuration variable</a> or 0.1 degrees (2theta) if
     6220not specified. </p>
    55196221
    55206222<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    5521 Ring mask location</b> by left-clicking on either the inner or outer circle and
    5522 drag the circle to the new radius. </p>
     6223Ring mask location</b> by <span class=GramE>left-clicking</span> on either the
     6224inner or outer circle and drag the circle to the new radius. </p>
    55236225
    55246226<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    55256227Ring mask thickness</b> by <a href="#Mac_rightclick">right-clicking*</a> either
    5526 on the inner or outer circle and drag the the circle change spacing between the
    5527 inner and outer circle. </p>
     6228on the inner or outer circle and drag the <span class=SpellE>the</span> circle
     6229change spacing between the inner and outer circle. </p>
    55286230
    55296231<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5530 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6232margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    55316233style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    55326234style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    55336235style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occludes a section
    5534 of a Bragg reflection, similar to a ring mask, except that in addition to the
    5535 location and thickness of the ring, the mask has a starting and ending
    5536 azimuthal angle. <o:p></o:p></span></p>
     6236of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except
     6237that in addition to the location and thickness of the ring, the mask has a
     6238starting and ending azimuthal angle. <o:p></o:p></span></p>
    55376239
    55386240<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create
     
    55426244
    55436245<p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    5544 default size for newly-created ring masks is determined by <a
    5545 href="#Preferences">configuration variables</a><br>
    5546 thickness: <tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt>
     6246default size for <span class=GramE>newly-created</span> ring masks is
     6247determined by <a href="#Preferences">configuration variables</a><br>
     6248thickness: <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span>
    55476249(0.1 degrees 2theta if not specified) and <br>
    5548 azimuthal range: <tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt>
     6250azimuthal range: <span class=SpellE><tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt></span>
    55496251(10.0 degrees if not specified.) </p>
    55506252
    55516253<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    5552 Arc mask location</b> by left-clicking on either the inner or outer circle and
    5553 drag the circle to the new radius. Alternately, left-click on the upper or
    5554 lower arc limit (the straight lines) and drag them to rotate the center of the
    5555 arc azimuthal range to a new position. </p>
     6254Arc mask location</b> by <span class=GramE>left-clicking</span> on either the
     6255inner or outer circle and drag the circle to the new radius. Alternately, <span
     6256class=GramE>left-click</span> on the upper or lower arc limit (the straight
     6257lines) and drag them to rotate the center of the arc azimuthal range to a new
     6258position. </p>
    55566259
    55576260<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    55586261Arc mask thickness or range</b> by <a href="#Mac_rightclick">right-clicking*</a>
    5559 either on the inner or outer circle and drag the the circle change spacing
    5560 between the inner and outer circle. Alternately, <a href="#Mac_rightclick">right-click*</a>
    5561 on the upper or lower arc limit (the straight lines) and drag them to change
    5562 the arc azimuthal range. </p>
     6262either on the inner or outer circle and drag the <span class=SpellE>the</span>
     6263circle change spacing between the inner and outer circle. Alternately, <a
     6264href="#Mac_rightclick">right-click*</a> on the upper or lower arc limit (the
     6265straight lines) and drag them to change the arc azimuthal range. </p>
    55636266
    55646267<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5565 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6268margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    55666269style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    55676270style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5568 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an arbitrary
    5569 region created by line segments joining a series of points specified in image
    5570 coordinates (mm). Pixels inside the polygon mask are not used for integration. <o:p></o:p></span></p>
     6271style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an
     6272arbitrary region created by line segments joining a series of points specified
     6273in image coordinates (mm). Pixels inside the polygon mask are not used for
     6274integration. <o:p></o:p></span></p>
    55716275
    55726276<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create
    5573 Polygon masks</b> with a menu command and then by left-clicking successively on
    5574 the vertices of the polygon shape surrounding pixels to be excluded. After the
    5575 last point is defined, <a href="#Mac_rightclick">right-click*</a> anywhere to
    5576 close the mask. Alternately, press the 'p' key and then left-click, as before,
    5577 to define the mask and <a href="#Mac_rightclick">right-click*</a> anywhere to
    5578 close the mask. </p>
     6277Polygon masks</b> with a menu command and then by <span class=GramE>left-clicking</span>
     6278successively on the vertices of the polygon shape surrounding pixels to be
     6279excluded. After the last point is defined, <a href="#Mac_rightclick">right-click*</a>
     6280anywhere to close the mask. Alternately, press the 'p' key and then left-click,
     6281as before, to define the mask and <a href="#Mac_rightclick">right-click*</a>
     6282anywhere to close the mask. </p>
    55796283
    55806284<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    5581 Polygon mask</b> by left-clicking on any point at a vertex in the polygon mask
    5582 and drag that point to a new position. If the vertex is dragged to the same
    5583 position as any other vertex in the mask the dragged point is deleted. </p>
     6285Polygon mask</b> by <span class=GramE>left-clicking</span> on any point at a
     6286vertex in the polygon mask and drag that point to a new position. If the vertex
     6287is dragged to the same position as any other vertex in the mask the dragged
     6288point is deleted. </p>
    55846289
    55856290<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add
     
    55896294
    55906295<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5591 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     6296margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    55926297style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    55936298style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    55946299style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an
    55956300arbitrary region created by line segments joining a series of points specified
    5596 in image coordinates (mm). Typically a point is placed near each corner of the
    5597 image. Only pixels inside the frame mask are used for integration. Only one
    5598 frame mask can be defined. <o:p></o:p></span></p>
     6301in image coordinates (mm). <span class=GramE>Typically</span> a point is placed
     6302near each corner of the image. Only pixels inside the frame mask are used for
     6303integration. Only one frame mask can be defined. <o:p></o:p></span></p>
    55996304
    56006305<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create
    5601 a Frame mask</b> with a menu command and then by left-clicking successively on
    5602 the vertices of a polygon. After the last point is defined, <a
     6306a Frame mask</b> with a menu command and then by <span class=GramE>left-clicking</span>
     6307successively on the vertices of a polygon. After the last point is defined, <a
    56036308href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask.
    56046309Alternately, press the 'f' key and then left-click, as before, to define the
     
    56086313
    56096314<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit
    5610 the Frame mask</b> by left-clicking on any point at a vertex in the frame mask
    5611 and drag that point to a new position. If the vertex is dragged to the same
    5612 position as any other vertex in the mask the dragged point is deleted. </p>
     6315the Frame mask</b> by <span class=GramE>left-clicking</span> on any point at a
     6316vertex in the frame mask and drag that point to a new position. If the vertex
     6317is dragged to the same position as any other vertex in the mask the dragged
     6318point is deleted. </p>
    56136319
    56146320<p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add
    5615 a point to the Frame mask</b> by <a href="#Mac_rightclick">right-clicking*</a> on
    5616 any vertex and dragging. A new point is added to the mask immediately after the
    5617 selected point at the position where the mouse is released. </p>
     6321a point to the Frame mask</b> by <a href="#Mac_rightclick">right-clicking*</a>
     6322on any vertex and dragging. A new point is added to the mask immediately after
     6323the selected point at the position where the mouse is released. </p>
    56186324
    56196325<p style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    56556361<p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment
    56566362lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If
    5657 you are lucky, there will be useful information here (e.g. sample name, date
    5658 collected, wavelength used, etc.). If not, this window will be blank. The text
    5659 is read-only.</p>
     6363you are lucky, there will be useful information here (<span class=GramE>e.g.</span>
     6364sample name, date collected, wavelength used, etc.). If not, this window will
     6365be blank. The text is read-only.</p>
    56606366
    56616367<h4><a name="PKS_Limits">Limits</a></h4>
     
    56726378can I do here?<o:p></o:p></span></h5>
    56736379
    5674 <p style='margin-left:.5in'>You can change the &quot;new&quot; values for Tmin
    5675 and Tmax as needed. Change the upper and lower Tmin values by clicking on the
    5676 appropriate vertical line and dragging it to the right or left or by typing
    5677 values into the data window. </p>
     6380<p style='margin-left:.5in'>You can change the &quot;new&quot; values for <span
     6381class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change
     6382the upper and lower <span class=SpellE>Tmin</span> values by clicking on the appropriate
     6383vertical line and dragging it to the right or left or by typing values into the
     6384data window. </p>
    56786385
    56796386<p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ </p>
     
    57166423
    57176424<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5718 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
     6425auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span
    57196426style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    57206427class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     
    57306437
    57316438<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5732 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
     6439auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span
    57336440style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    57346441class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     
    57386445style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b></span><span
    57396446style='mso-bookmark:PKS_Instrument_Parameters'><span style='mso-fareast-font-family:
    5740 "Times New Roman"'>- loads a GSAS-II instrument parameter file (name.instprm),
    5741 replacing the existing instrument parameter values. All refinement flags are
    5742 unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     6447"Times New Roman"'>- loads a GSAS-II instrument parameter file (<span
     6448class=SpellE><span class=GramE>name.instprm</span></span>), replacing the
     6449existing instrument parameter values. All refinement flags are unset.<span
     6450class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    57436451style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></span></p>
    57446452
    57456453<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5746 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
     6454auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span
    57476455style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    57486456style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     
    57516459profile… - </span></b></span><span style='mso-bookmark:PKS_Instrument_Parameters'><span
    57526460style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument
    5753 parameter values in a simple text file (name.instprm); you will be prompted for
    5754 the file name – do not change the extension. This file may be edited but heed
    5755 the warning to not change the parameter names, the order of the parameter
    5756 records or add new parameter records as this will invalidate the file. You may
    5757 only change the numeric values if necessary. You can change or add comment
    5758 records (begin with ‘#’).</span></span></p>
     6461parameter values in a simple text file (<span class=SpellE><span class=GramE>name.instprm</span></span>);
     6462you will be prompted for the file name – do not change the extension. This file
     6463may be edited but heed the warning to not change the parameter names, the order
     6464of the parameter records or add new parameter records as this will invalidate
     6465the file. You may only change the numeric values if necessary. You can change
     6466or add comment records (begin with ‘#’).</span></span></p>
    57596467
    57606468<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5761 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
     6469auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span
    57626470style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    57636471style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     
    57726480
    57736481<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
    5774 text-indent:-.25in;mso-list:l9 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
     6482text-indent:-.25in;mso-list:l10 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    57756483class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    57766484color:windowtext;text-decoration:none;text-underline:none'><span
     
    57986506entered here as d-spacings in descending order and a suitable wavelength used
    57996507in the Instrument Parameters. When indexing is completed, this display will
    5800 show the resulting hkl values for every indexed reflection along with the
    5801 calculated d-spacing (‘d-calc’) for the selected unit cell in </span></span><a
    5802 href="#Unit_Cells_List"><span style='mso-bookmark:PKS_Index_Peak_List'><b><span
    5803 style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span></b></span><span
    5804 style='mso-bookmark:PKS_Index_Peak_List'></span></a><span style='mso-bookmark:
    5805 PKS_Index_Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>.</span>
    5806 </span><span style='mso-bookmark:PKS_Index_Peak_List'><span style='mso-fareast-font-family:
    5807 "Times New Roman"'>.<span class=MsoHyperlink><span style='color:windowtext;
    5808 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     6508show the resulting <span class=SpellE>hkl</span> values for every indexed
     6509reflection along with the calculated d-spacing (‘d-calc’) for the selected unit
     6510cell in </span></span><a href="#Unit_Cells_List"><span style='mso-bookmark:
     6511PKS_Index_Peak_List'><b><span style='mso-fareast-font-family:"Times New Roman"'>Unit
     6512Cells List</span></b></span><span style='mso-bookmark:PKS_Index_Peak_List'></span></a><span
     6513style='mso-bookmark:PKS_Index_Peak_List'><span class=GramE><span
     6514style='mso-fareast-font-family:"Times New Roman"'>.</span> <span
     6515style='mso-fareast-font-family:"Times New Roman"'>.</span></span></span><span
     6516style='mso-bookmark:PKS_Index_Peak_List'><span class=MsoHyperlink><span
     6517style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     6518none;text-underline:none'><o:p></o:p></span></span></span></p>
    58096519
    58106520<h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    58146524
    58156525<p class=MsoListParagraph style='margin-left:.75in;mso-add-space:auto;
    5816 text-indent:-.25in;mso-list:l20 level1 lfo13;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     6526text-indent:-.25in;mso-list:l22 level1 lfo13;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    58176527style='mso-bookmark:PKS_Index_Peak_List'><![if !supportLists]><span
    58186528style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    58196529style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5820 style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual
    5821 peaks from indexing by unchecking the corresponding ‘use’ box.</span></span></p>
     6530style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual peaks
     6531from indexing by unchecking the corresponding ‘use’ box.</span></span></p>
    58226532
    58236533<span style='mso-bookmark:PKS_Index_Peak_List'></span>
     
    58586568style='mso-bookmark:PKS_Unit_Cells_List'>The &quot;Copy Cell&quot; menu command
    58596569copies a selected solution to the Unit cell values; the Bravais lattice shown
    5860 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show hkl
    5861 positions</b> to generate the allowed reflection positions, which are visually
    5862 superimposed on the displayed powder pattern to visually confirm the indexing.
    5863 Pay particular attention to any unmatched peaks in the pattern. A <b
    5864 style='mso-bidi-font-weight:normal'>Space group</b> can be selected from the
    5865 pulldown box to remove reflections based on space group extinctions and
    5866 visually eliminate possibilities. </span></p>
     6570for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show <span
     6571class=SpellE>hkl</span> positions</b> to generate the allowed reflection
     6572positions, which are visually superimposed on the displayed powder pattern to
     6573visually confirm the indexing. Pay particular attention to any unmatched peaks
     6574in the pattern. A <b style='mso-bidi-font-weight:normal'>Space group</b> can be
     6575selected from the pulldown box to remove reflections based on space group
     6576extinctions and visually eliminate possibilities. </span></p>
    58676577
    58686578<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5869 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     6579margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    58706580style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    58716581style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    58726582style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5873 style='mso-fareast-font-family:"Times New Roman"'>Max Nc/Nobs: – this controls
    5874 the extent of the search for the correct indexing. This may need to be
    5875 increased if an indexing trial terminates too quickly. It rarely needs to be
    5876 changed. <o:p></o:p></span></span></p>
     6583style='mso-fareast-font-family:"Times New Roman"'>Max Nc/Nobs: – this controls the
     6584extent of the search for the correct indexing. This may need to be increased if
     6585an indexing trial terminates too quickly. It rarely needs to be changed. <o:p></o:p></span></span></p>
    58776586
    58786587<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5879 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     6588margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    58806589style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    58816590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     
    58856594
    58866595<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5887 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     6596margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    58886597style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    58896598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     
    59126621symmetry cells or magnetic subgroups, respectively. Also note the
    59136622&quot;Transform Cell&quot; command in that menu that can perform many common
    5914 lattice transformations, apply a user-supplied cell transformation or create a
    5915 magnetic phase. </span></p>
     6623lattice transformations, apply a user-supplied cell <span class=GramE>transformation</span>
     6624or create a magnetic phase. </span></p>
    59166625
    59176626<p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    59816690style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    59826691</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Orthorhombic:
    5983 Fmmm, Immm, Ammm, Bmmm, Cmmm, Pmmm <o:p></o:p></span></span></p>
     6692<span class=SpellE>Fmmm</span>, <span class=SpellE>Immm</span>, <span
     6693class=SpellE>Ammm</span>, <span class=SpellE>Bmmm</span>, <span class=SpellE>Cmmm</span>,
     6694<span class=SpellE>Pmmm</span> <o:p></o:p></span></span></p>
    59846695
    59856696<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    60126723<p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment
    60136724lines found above the QIE table when the small angle data file was read by
    6014 GSAS-II. If you are lucky, there will be useful information here (e.g. sample
    6015 name, date collected, wavelength used, etc.). If not, this window will be
    6016 blank. The text is read-only.</p>
     6725GSAS-II. If you are lucky, there will be useful information here (<span
     6726class=GramE>e.g.</span> sample name, date collected, wavelength used, etc.). If
     6727not, this window will be blank. The text is read-only.</p>
    60176728
    60186729<h4><a name="SASD_Limits">Limits</a></h4>
     
    60296740
    60306741<p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>You can
    6031 change the &quot;new&quot; values for Tmin and Tmax as needed. Change the upper
    6032 and lower Tmin values by clicking on the appropriate vertical line and dragging
    6033 it to the right or left or by typing values into the data window. </span></p>
     6742change the &quot;new&quot; values for <span class=SpellE>Tmin</span> and <span
     6743class=SpellE>Tmax</span> as needed. Change the upper and lower <span
     6744class=SpellE>Tmin</span> values by clicking on the appropriate vertical line
     6745and dragging it to the right or left or by typing values into the data window. </span></p>
    60346746
    60356747<p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>Menu ‘<b>Edit
     
    60686780
    60696781<p class=MsoListParagraph style='margin-left:1.25in;mso-add-space:auto;
    6070 text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span
     6782text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span
    60716783style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    60726784style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    60956807
    60966808<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
    6097 text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6809text-indent:-.25in;mso-list:l12 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    60986810style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    60996811style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     
    61016813
    61026814<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6103 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6815auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61046816style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61056817style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     
    61116823
    61126824<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6113 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6825auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61146826style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61156827style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     
    61196831
    61206832<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6121 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6833auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61226834style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61236835style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    61246836style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Add
    6125 substance</b> – this allows one to enter a new substance that is not among the
    6126 previously defined ones. Give it a name, element composition and volume/density;
    6127 GSAS-II will compute the scattering contrast data for it.</span></p>
     6837substance</b> – this allows one to enter a new substance that is not among the previously
     6838defined ones. Give it a name, element composition and volume/density; GSAS-II
     6839will compute the scattering contrast data for it.</span></p>
    61286840
    61296841<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6130 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6842auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61316843style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61326844style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     
    61366848
    61376849<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6138 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6850auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61396851style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61406852style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    61416853style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Delete
    6142 substance</b> – this allows one to remove any substance but not vacuum or unit scatterer.</span></p>
     6854substance</b> – this allows one to remove any substance but not vacuum or unit
     6855scatterer.</span></p>
    61436856
    61446857<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6145 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6858auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61466859style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61476860style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     
    61516864
    61526865<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6153 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6866auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span
    61546867style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61556868style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     
    61586871
    61596872<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
    6160 text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6873text-indent:-.25in;mso-list:l12 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
    61616874style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    61626875style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
     
    61736886style='mso-fareast-font-family:"Times New Roman"'>This window shows the various
    61746887sample-dependent parameters for the selected small angle pattern. All values
    6175 shown in this window can be edited. Note that the last three parameters (named
    6176 FreePrm<i>X</i>, <i>X</i>=1,2,3) have labels that can be changed. If changed in
    6177 one histogram, the same label is used for all histograms. When a label is
    6178 changed, the Comments tree item for each SASD histogram is searched for a
    6179 matching &quot;Label=value&quot; pair (differences in letter case between the
    6180 two label strings is ignored). When found, the value is converted to a float
    6181 and saved as the appropriate Sample Parameter. The last two items define the
    6182 two components of a small angle scattering sample. One comprises the objects of
    6183 interest while the other is the marix they are embedded in. The small angle
    6184 pattern then results from the shape and scattering contrast between the two
    6185 materials.</span></a></p>
     6888shown in this window can be edited. Note that the last three parameters (named </span></a><span
     6889class=SpellE><span style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:
     6890"Times New Roman"'>FreePrm<i>X</i></span></span></span><span style='mso-bookmark:
     6891SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, <i>X</i>=1,2,3)
     6892have labels that can be changed. If changed in one histogram, the same label is
     6893used for all histograms. When a label is changed, the Comments tree item for
     6894each SASD histogram is searched for a matching &quot;Label=value&quot; pair
     6895(differences in letter case between the two label strings is ignored). When
     6896found, the value is converted to a float and saved as the appropriate Sample
     6897Parameter. The last two items define the two components of a small angle
     6898scattering sample. One comprises the objects of interest while the other is the
     6899<span class=SpellE>marix</span> they are embedded in. The small angle pattern
     6900then results from the shape and scattering contrast between the two materials.</span></span></p>
    61866901
    61876902<h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I
     
    62096924<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
    62106925style='mso-fareast-font-family:"Times New Roman"'>This loads sample parameters
    6211 from a previously saved .samprm file. <o:p></o:p></span></span></p>
     6926from a previously <span class=GramE>saved .<span class=SpellE>samprm</span></span>
     6927file. <o:p></o:p></span></span></p>
    62126928
    62136929<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     
    62166932<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
    62176933style='mso-fareast-font-family:"Times New Roman"'>This saves the sample
    6218 parameters to a file with the extension ’.samprm’. A file dialog box will
    6219 appear to ask for the name of the file to be written. <o:p></o:p></span></span></p>
     6934parameters to a file with the <span class=GramE>extension ’</span>.<span
     6935class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name
     6936of the file to be written. <o:p></o:p></span></span></p>
    62206937
    62216938<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     
    62356952<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
    62366953style='mso-fareast-font-family:"Times New Roman"'>This copies only the sample
    6237 parameter that are selected to other selected SASD patterns but is otherwise
    6238 similar to &quot;Copy&quot;. <o:p></o:p></span></span></p>
     6954parameter that are selected to other selected SASD patterns but is otherwise <span
     6955class=GramE>similar to</span> &quot;Copy&quot;. <o:p></o:p></span></span></p>
    62396956
    62406957<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     
    62506967style='mso-fareast-font-family:"Times New Roman"'>This is used to set a single
    62516968selected sample parameter for a selected set of SASD histograms. The same value
    6252 can be used for all histograms or a dialog can be used to provide a table where
    6253 you can set the values differently for each of selected histograms. <o:p></o:p></span></span></p>
     6969can be used for all <span class=GramE>histograms</span> or a dialog can be used
     6970to provide a table where you can set the values differently for each of
     6971selected histograms. <o:p></o:p></span></span></p>
    62546972
    62556973<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     
    62626980
    62636981<pre style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><o:p>&nbsp;</o:p></span></pre><pre
    6264 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-me<span style='mso-spacerun:yes'>  </span>humidity</span></pre><pre
     6982style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-<span
     6983class=GramE>me<span style='mso-spacerun:yes'>  </span>humidity</span></span></pre><pre
    62656984style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'>      </span>100<span style='mso-spacerun:yes'>          </span>1<span style='mso-spacerun:yes'>      </span>test<span style='mso-spacerun:yes'>       </span>.2</span></pre><pre
    62666985style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'>      </span>150<span style='mso-spacerun:yes'>          </span>1<span style='mso-spacerun:yes'>      </span>test<span style='mso-spacerun:yes'>       </span>.25</span></pre>
     
    62686987<p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    62696988style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note
    6270 that the first line(s) in the file can be a header, but each header line must start
    6271 marked with a hash (#). A header is not required. &quot;Columns&quot; in the
    6272 table are separated by one or more delimiters (which may be a comma, tab or
    6273 space). Note that columns do not need to be aligned, as long as each entry is
    6274 spaced by at least one delimiter. The first column in the table is used to look
    6275 up SASD entries where the initial space-delimited string after the SASD tag
    6276 (&quot;myfile&quot; in &quot;SASD myfile AZM=180...&quot;) must match the
     6989that the first line(s) in the file can be a header, but each header line must
     6990start marked with a hash (#). A header is not required. &quot;Columns&quot; in
     6991the table are separated by one or more delimiters (which may be a comma, <span
     6992class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span
     6993class=GramE>as long as</span> each entry is spaced by at least one delimiter.
     6994The first column in the table is used to look up SASD entries where the initial
     6995space-delimited string after the SASD tag (&quot;<span class=SpellE>myfile</span>&quot;
     6996in &quot;SASD <span class=SpellE>myfile</span> AZM=180...&quot;) must match the
    62776997table. Subsequent columns can then be mapped to sample parameters or can be
    62786998ignored, using a dialog window. <o:p></o:p></span></span></p>
     
    62957015four different forms:</span></p>
    62967016
    6297 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo17;
     7017<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo17;
    62987018tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    62997019style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
    63007020"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    6301 </span></span></span><![endif]><b>Size Dist.</b> – this represents the size distribution
    6302 for particles of a selected shape (usually “spheroid”, but others possible) via
    6303 maximum entropy or the Interior-Point Gradient (IPG) method. The result is a
    6304 volume distribution of particle diameters in </span><span style='mso-bookmark:
    6305 SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p>
    6306 
    6307 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo17;
     7021</span></span></span><![endif]><b>Size Dist.</b> – this represents the size
     7022distribution for particles of a selected shape (usually “spheroid”, but others
     7023possible) via maximum entropy or the Interior-Point Gradient (IPG) method. The
     7024result is a volume distribution of particle diameters in </span><span
     7025style='mso-bookmark:SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p>
     7026
     7027<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo17;
    63087028tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    63097029style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     
    63157035style='font-family:"Calibri",sans-serif'>Å)</span> and magnitude.</span></p>
    63167036
    6317 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo17;
     7037<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo17;
    63187038tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    63197039style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     
    63237043gives the distribution of all interatomic vectors within the protein.</span></p>
    63247044
    6325 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo17;
     7045<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo17;
    63267046tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    63277047style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     
    63957115window shows whatever comment lines found above the QIE table when the
    63967116reflectometry data file was read by GSAS-II. If you are lucky, there will be
    6397 useful information here (e.g. sample name, date collected, wavelength used,
    6398 etc.). If not, this window will be blank. The text is read-only.</p>
     7117useful information here (<span class=GramE>e.g.</span> sample name, date
     7118collected, wavelength used, etc.). If not, this window will be blank. The text
     7119is read-only.</p>
    63997120
    64007121<h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    64147135
    64157136<p style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    6416 style='mso-bookmark:REFD_Limits'>You can change the &quot;new&quot; values for
    6417 Tmin and Tmax as needed. Change the upper and lower Tmin values by clicking on
    6418 the appropriate vertical line and dragging it to the right or left or by typing
     7137style='mso-bookmark:REFD_Limits'>You can change the &quot;new&quot; values for <span
     7138class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change
     7139the upper and lower <span class=SpellE>Tmin</span> values by clicking on the
     7140appropriate vertical line and dragging it to the right or left or by typing
    64197141values into the data window. </span></p>
    64207142
     
    64947216
    64957217<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
    6496 text-indent:-.25in;mso-list:l19 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     7218text-indent:-.25in;mso-list:l21 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    64977219style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    64987220style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     
    65017223
    65027224<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6503 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7225auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65047226style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65057227style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     
    65117233
    65127234<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6513 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7235auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65147236style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65157237style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     
    65197241
    65207242<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6521 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7243auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65227244style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65237245style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     
    65287250
    65297251<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6530 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7252auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65317253style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65327254style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     
    65367258
    65377259<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6538 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7260auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65397261style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65407262style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     
    65447266
    65457267<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6546 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7268auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65477269style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65487270style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     
    65527274
    65537275<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    6554 auto;text-indent:-.25in;mso-list:l19 level2 lfo20;tab-stops:list 1.25in'><span
     7276auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span
    65557277style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65567278style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     
    65597281
    65607282<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
    6561 text-indent:-.25in;mso-list:l19 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     7283text-indent:-.25in;mso-list:l21 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    65627284style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
    65637285style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     
    65757297window shows the various sample-dependent parameters for the selected
    65767298reflectometry pattern. All values shown in this window can be edited. Note that
    6577 the last three parameters (named FreePrm<i>X</i>, <i>X</i>=1,2,3) have labels
    6578 that can be changed. If changed in one histogram, the same label is used for
    6579 all histograms. When a label is changed, the Comments tree item for each REFD
    6580 histogram is searched for a matching &quot;Label=value&quot; pair (differences
    6581 in letter case between the two label strings is ignored). When found, the value
    6582 is converted to a float and saved as the appropriate Sample Parameter. </span></a></p>
     7299the last three parameters (named </span></a><span class=SpellE><span
     7300style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>FreePrm<i>X</i></span></span></span><span
     7301style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>,
     7302<i>X</i>=1,2,3) have labels that can be changed. If changed in one histogram,
     7303the same label is used for all histograms. When a label is changed, the
     7304Comments tree item for each REFD histogram is searched for a matching
     7305&quot;Label=value&quot; pair (differences in letter case between the two label
     7306strings is ignored). When found, the value is converted to a float and saved as
     7307the appropriate Sample Parameter. </span></span></p>
    65837308
    65847309<h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66097334<p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    66107335style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
    6611 loads sample parameters from a previously saved .samprm file. <o:p></o:p></span></span></p>
     7336loads sample parameters from a previously <span class=GramE>saved .<span
     7337class=SpellE>samprm</span></span> file. <o:p></o:p></span></span></p>
    66127338
    66137339<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66167342<p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    66177343style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
    6618 saves the sample parameters to a file with the extension ’.samprm’. A file
    6619 dialog box will appear to ask for the name of the file to be written. <o:p></o:p></span></span></p>
     7344saves the sample parameters to a file with the <span class=GramE>extension ’</span>.<span
     7345class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name
     7346of the file to be written. <o:p></o:p></span></span></p>
    66207347
    66217348<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66377364style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
    66387365copies only the sample parameter that are selected to other selected REFD
    6639 patterns but is otherwise similar to &quot;Copy&quot;. <o:p></o:p></span></span></p>
     7366patterns but is otherwise <span class=GramE>similar to</span> &quot;Copy&quot;.
     7367<o:p></o:p></span></span></p>
    66407368
    66417369<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66547382style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
    66557383is used to set a single selected sample parameter for a selected set of REFD histograms.
    6656 The same value can be used for all histograms or a dialog can be used to
    6657 provide a table where you can set the values differently for each of selected
    6658 histograms. <o:p></o:p></span></span></p>
     7384The same value can be used for all <span class=GramE>histograms</span> or a
     7385dialog can be used to provide a table where you can set the values differently
     7386for each of selected histograms. <o:p></o:p></span></span></p>
    66597387
    66607388<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66687396
    66697397<pre style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'><o:p>&nbsp;</o:p></span></pre><pre
    6670 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-me<span style='mso-spacerun:yes'>  </span>humidity</span></pre><pre
     7398style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-<span
     7399class=GramE>me<span style='mso-spacerun:yes'>  </span>humidity</span></span></pre><pre
    66717400style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'>      </span>100<span style='mso-spacerun:yes'>          </span>1<span style='mso-spacerun:yes'>      </span>test<span style='mso-spacerun:yes'>       </span>.2</span></pre><pre
    66727401style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'>      </span>150<span style='mso-spacerun:yes'>          </span>1<span style='mso-spacerun:yes'>      </span>test<span style='mso-spacerun:yes'>       </span>.25</span></pre>
     
    66767405that the first line(s) in the file can be a header, but each header line must
    66777406start marked with a hash (#). A header is not required. &quot;Columns&quot; in
    6678 the table are separated by one or more delimiters (which may be a comma, tab or
    6679 space). Note that columns do not need to be aligned, as long as each entry is
    6680 spaced by at least one delimiter. The first column in the table is used to look
    6681 up REFD entries where the initial space-delimited string after the REFD tag
    6682 (&quot;myfile&quot; in &quot; REFD myfile AZM=180...&quot;) must match the table.
    6683 Subsequent columns can then be mapped to sample parameters or can be ignored,
    6684 using a dialog window. <o:p></o:p></span></span></p>
     7407the table are separated by one or more delimiters (which may be a comma, <span
     7408class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span
     7409class=GramE>as long as</span> each entry is spaced by at least one delimiter.
     7410The first column in the table is used to look up REFD entries where the initial
     7411space-delimited string after the REFD tag (&quot;<span class=SpellE>myfile</span>&quot;
     7412in &quot; REFD <span class=SpellE>myfile</span> AZM=180...&quot;) must match
     7413the table. Subsequent columns can then be mapped to sample parameters or can be
     7414ignored, using a dialog window. <o:p></o:p></span></span></p>
    66857415
    66867416<p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    66997429<p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    67007430style='mso-bookmark:REFD_Models'>A reflectometry model is composed of a
    6701 sequence of layers beginning with the medium (“superphase”) as the top layer in
    6702 which the incident and scattered radiation paths are located (usually “vacuum”
    6703 = air or other gasses) and ending with the bottom layer (“substrate”) upon
    6704 which the sample layers have been deposited. The substrate is considered to be
    6705 “infinite” in thickness. The sample layers in between are each defined as a
    6706 particular substance with a thickness and upper surface “roughness”. The
    6707 surface roughness describes the possibility of an interlayer mixing with the
    6708 previous layer. Their scattering density can also be scaled and could include
    6709 polarized magnetic neutron scatterers. The layer sequence is defined so that
    6710 complex or multiple layers can be defined.</span></p>
     7431sequence of layers beginning with the medium (“<span class=SpellE>superphase</span>”)
     7432as the top layer in which the incident and scattered radiation paths are
     7433located (usually “vacuum” = air or other gasses) and ending with the bottom
     7434layer (“substrate”) upon which the sample layers have been deposited. The
     7435substrate <span class=GramE>is considered to be</span> “infinite” in thickness.
     7436The sample layers in between are each defined as a particular substance with a
     7437thickness and upper surface “roughness”. The surface roughness describes the
     7438possibility of an interlayer mixing with the previous layer. Their scattering
     7439density can also be scaled and could include polarized magnetic neutron
     7440scatterers. The layer sequence is defined so that complex or multiple layers
     7441can be defined.</span></p>
    67117442
    67127443<h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     
    67717502
    67727503<p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    6773 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on
    6774 Windows, Linux and Macintosh/OS X computers, but the GUI follows the native
    6775 style of Mac OS X. On Windows and some versions of Linux, the menu bars appears
    6776 on top of the main window. On the Mac, the menu appears at the location that has
    6777 been configured for menus (usually at the top of the screen). GSAS-II defines
    6778 actions for both the left and right buttons on a two-button mouse, If a two or
    6779 three-button mouse is used with a Mac, these mouse buttons will work as
    6780 intended. If using a Mac touchpad or single-button mouse, clicking the touchpad
    6781 or mouse button will generate a &quot;left button&quot; click. Hold down the
    6782 control-key to generate a &quot;right button&quot; click. <o:p></o:p></span></p>
     7504style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on Windows,
     7505<span class=GramE>Linux</span> and Macintosh/OS X computers, but the GUI
     7506follows the native style of Mac OS X. On Windows and some versions of Linux,
     7507the menu bars <span class=GramE>appears</span> on top of the main window. On
     7508the Mac, the menu appears at the location that has been configured for menus
     7509(usually at the top of the screen). GSAS-II defines actions for both the left
     7510and right buttons on a two-button mouse, If a two or three-button mouse is used
     7511with a Mac, these mouse buttons will work as intended. If using a Mac touchpad
     7512or single-button mouse, clicking the touchpad or mouse button will generate a
     7513&quot;left button&quot; click. Hold down the control-key to generate a
     7514&quot;right button&quot; click. <o:p></o:p></span></p>
    67837515
    67847516<h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     
    67867518
    67877519<p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    6788 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides a number of
    6789 configuration settings that can be changed via variables that can be set and
    6790 saved. These are controlled in the File/Preferences menu item (on Mac the
    6791 Preferences menu is found in the usual place on Macs, in the main application
    6792 menu). These settings are optionally saved from for subsequent runs in a file
    6793 named </span><tt><span style='font-size:10.0pt'>config.py</span></tt><span
    6794 style='mso-fareast-font-family:"Times New Roman"'>. More information about this
    6795 can be found in the <a
     7520style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides <span
     7521class=GramE>a number of</span> configuration settings that can be changed via
     7522variables that can be set and saved. These are controlled in the
     7523File/Preferences menu item (on Mac the Preferences menu is found in the usual
     7524place on Macs, in the main application menu). These settings are optionally
     7525saved from for subsequent runs in a file named </span><tt><span
     7526style='font-size:10.0pt'>config.py</span></tt><span style='mso-fareast-font-family:
     7527"Times New Roman"'>. More information about this can be found in the <a
    67967528href="https://gsas-ii.readthedocs.io/en/latest/GSASIIutil.html#module-config_example">appropriate
    67977529section of the Programmer's documentation</a>. <o:p></o:p></span></p>
     
    68097541
    68107542<h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
    6811 name=fullrmc><strong>Access to fullrmc</strong></a></h3>
     7543name=fullrmc><strong>Access to </strong></a><span class=SpellE><span
     7544style='mso-bookmark:fullrmc'><strong>fullrmc</strong></span></span><span
     7545style='mso-bookmark:fullrmc'></span></h3>
    68127546
    68137547<span style='mso-bookmark:fullrmc'></span>
    68147548
    68157549<p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The
    6816 fullrmc program is a large-box pair distribution function modeling library
    6817 developed by Bachir Aoun [&quot;Fullrmc, a Rigid Body Reverse Monte Carlo
    6818 Modeling Package Enabled with Machine Learning and Artificial
    6819 Intelligence&quot;, B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 37,
    6820 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>].
    6821 Extensive information about fullrmc is found, including a number of explanatory
    6822 videos, along with the source code on GitHub: <a
    6823 href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>.
    6824 Use of fullrmc requires a set of Python packages that can be installed along
    6825 with the packages needed for GSAS-II, but Windows and MacOS users will likely
    6826 find it easier to install a pre-compiled version of fullrmc by downloading it <a
     7550<span class=SpellE>fullrmc</span> program is a large-box pair distribution
     7551function modeling library developed by Bachir Aoun [&quot;<span class=SpellE>Fullrmc</span>,
     7552a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning
     7553and Artificial Intelligence&quot;, B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>,
     755437, 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>].
     7555Extensive information about <span class=SpellE>fullrmc</span> is found,
     7556including <span class=GramE>a number of</span> explanatory videos, along with
     7557the source code on GitHub: <a href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>.
     7558Use of <span class=SpellE>fullrmc</span> requires a set of Python packages that
     7559can be installed along with the packages needed for GSAS-II, but Windows and
     7560MacOS users will likely find it easier to install a pre-compiled version of <span
     7561class=SpellE>fullrmc</span> by downloading it <a
    68277562href="https://drive.google.com/drive/folders/10hxmQviKoMaW9R4MxsaiDyPSretxr_P7">from
    6828 here</a>. To locate a version of Python containing fullrmc, the following
    6829 locations are checked (in the order specified): </p>
     7563here</a>. To locate a version of Python containing <span class=SpellE>fullrmc</span>,
     7564the following locations are checked (in the order specified): </p>
    68307565
    68317566<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    6832 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     7567margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    68337568style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    68347569style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    68357570style='mso-fareast-font-family:"Times New Roman"'>The GSAS-II <a
    6836 href="#Preferences">configuration variable</a> </span><tt><span
    6837 style='font-size:10.0pt'>fullrmc_exec</span></tt><span style='mso-fareast-font-family:
     7571href="#Preferences">configuration variable</a> </span><span class=SpellE><tt><span
     7572style='font-size:10.0pt'>fullrmc_exec</span></tt></span><span style='mso-fareast-font-family:
    68387573"Times New Roman"'> can point to a Python image. <o:p></o:p></span></p>
    68397574
    68407575<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    6841 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     7576margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    68427577style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    68437578style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    68447579style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter
    6845 running GSAS-II is checked if fullrmc can be imported <o:p></o:p></span></p>
     7580running GSAS-II is checked if <span class=SpellE>fullrmc</span> can be imported
     7581<o:p></o:p></span></p>
    68467582
    68477583<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    6848 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     7584margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    68497585style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    68507586style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    68537589GSAS-II binaries are found, the current default location and all directories in
    68547590the system path are all checked for a file named </span><tt><span
    6855 style='font-size:10.0pt'>&quot;fullrmc*macOS*i386-64bit&quot;</span></tt><span
     7591style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*macOS*i386-64bit&quot;</span></tt><span
    68567592style='mso-fareast-font-family:"Times New Roman"'> (MacOS), </span><tt><span
    6857 style='font-size:10.0pt'>&quot;fullrmc*.exe&quot;</span></tt><span
     7593style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*.exe&quot;</span></tt><span
    68587594style='mso-fareast-font-family:"Times New Roman"'> (Windows) or </span><tt><span
    6859 style='font-size:10.0pt'>&quot;fullrmc*&quot;</span></tt><span
     7595style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*&quot;</span></tt><span
    68607596style='mso-fareast-font-family:"Times New Roman"'> (Linux). <o:p></o:p></span></p>
    68617597
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