Changeset 5256


Ignore:
Timestamp:
Mar 30, 2022 3:13:12 PM (12 months ago)
Author:
vondreele
Message:

comments in G2image
a fix to REFD plotting
new help entries for SASD & REFD

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIimage.py

    r5254 r5256  
    568568    '''Computes a 2theta, etc. from a detector position and calibration constants - checked
    569569    OK for ellipses & hyperbola.
     570    Use only for detector 2-theta = 0
    570571
    571572    :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle,
     
    599600    '''Computes a 2theta, etc. from a detector position and calibration constants - checked
    600601    OK for ellipses & hyperbola.
     602    Use for detector 2-theta != 0.
    601603
    602604    :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle,
     
    658660def GetTthAzmG2(x,y,data):
    659661    '''Give 2-theta, azimuth & geometric corr. values for detector x,y position;
    660      calibration info in data - only used in integration - old version
     662     calibration info in data - only used in integration for detector 2-theta = 0
    661663    '''
    662     'Needs a doc string - checked OK for ellipses & hyperbola'
    663664    tilt = data['tilt']
    664665    dist = data['distance']/npcosd(tilt)
     
    682683def GetTthAzmG(x,y,data):
    683684    '''Give 2-theta, azimuth & geometric corr. values for detector x,y position;
    684      calibration info in data - only used in integration
     685     calibration info in data - only used in integration for detector 2-theta != 0.
    685686     checked OK for ellipses & hyperbola
    686687     This is the slow step in image integration
     
    12111212   
    12121213def Make2ThetaAzimuthMap(data,iLim,jLim): #most expensive part of integration!
    1213     'Needs a doc string'
    1214     #transforms 2D image from x,y space to 2-theta,azimuth space based on detector orientation
     1214    '''transforms 2D image from x,y space to 2-theta,azimuth space based on detector orientation
     1215    param: dict data: GSAS-II image data object
     1216    param: list iLim: boundary along x-pixels
     1217    param: list jLim: boundary along y-pixels
     1218    returns: array[4,nI,nJ] TA: 2-theta,azimuth, 2 geometric corrections
     1219    '''
    12151220    pixelSize = data['pixelSize']
    12161221    scalex = pixelSize[0]/1000.
  • trunk/GSASIIpwdGUI.py

    r5254 r5256  
    65616561            mId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,item)
    65626562            model = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,mId,'Models'))
     6563            if len(model['Layers']) == 2:   #see if any real layers defined; will be > 2
     6564                continue
    65636565            Substances = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,mId,'Substances'))['Substances']       
    65646566            x,xr,y = G2pwd.makeSLDprofile(model,Substances)
  • trunk/help/gsasII.html

    r5253 r5256  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
    27   <o:Revision>173</o:Revision>
    28   <o:TotalTime>4810</o:TotalTime>
     27  <o:Revision>179</o:Revision>
     28  <o:TotalTime>5558</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2022-03-25T22:22:00Z</o:LastSaved>
     30  <o:LastSaved>2022-03-30T20:11:00Z</o:LastSaved>
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    16771548        {mso-level-number-format:bullet;
    16781549        mso-level-text:o;
     
    16831554        font-family:"Courier New";
    16841555        mso-bidi-font-family:"Times New Roman";}
    1685 @list l6:level3
     1556@list l3:level3
     1557        {mso-level-number-format:bullet;
     1558        mso-level-text:;
     1559        mso-level-tab-stop:1.5in;
     1560        mso-level-number-position:left;
     1561        text-indent:-.25in;
     1562        mso-ansi-font-size:10.0pt;
     1563        font-family:Wingdings;}
     1564@list l3:level4
     1565        {mso-level-number-format:bullet;
     1566        mso-level-text:;
     1567        mso-level-tab-stop:2.0in;
     1568        mso-level-number-position:left;
     1569        text-indent:-.25in;
     1570        mso-ansi-font-size:10.0pt;
     1571        font-family:Wingdings;}
     1572@list l3:level5
     1573        {mso-level-number-format:bullet;
     1574        mso-level-text:;
     1575        mso-level-tab-stop:2.5in;
     1576        mso-level-number-position:left;
     1577        text-indent:-.25in;
     1578        mso-ansi-font-size:10.0pt;
     1579        font-family:Wingdings;}
     1580@list l3:level6
     1581        {mso-level-number-format:bullet;
     1582        mso-level-text:;
     1583        mso-level-tab-stop:3.0in;
     1584        mso-level-number-position:left;
     1585        text-indent:-.25in;
     1586        mso-ansi-font-size:10.0pt;
     1587        font-family:Wingdings;}
     1588@list l3:level7
     1589        {mso-level-number-format:bullet;
     1590        mso-level-text:;
     1591        mso-level-tab-stop:3.5in;
     1592        mso-level-number-position:left;
     1593        text-indent:-.25in;
     1594        mso-ansi-font-size:10.0pt;
     1595        font-family:Wingdings;}
     1596@list l3:level8
     1597        {mso-level-number-format:bullet;
     1598        mso-level-text:;
     1599        mso-level-tab-stop:4.0in;
     1600        mso-level-number-position:left;
     1601        text-indent:-.25in;
     1602        mso-ansi-font-size:10.0pt;
     1603        font-family:Wingdings;}
     1604@list l3:level9
     1605        {mso-level-number-format:bullet;
     1606        mso-level-text:;
     1607        mso-level-tab-stop:4.5in;
     1608        mso-level-number-position:left;
     1609        text-indent:-.25in;
     1610        mso-ansi-font-size:10.0pt;
     1611        font-family:Wingdings;}
     1612@list l4
     1613        {mso-list-id:586499601;
     1614        mso-list-template-ids:-1875747298;}
     1615@list l4:level1
     1616        {mso-level-tab-stop:.5in;
     1617        mso-level-number-position:left;
     1618        text-indent:-.25in;}
     1619@list l4:level2
     1620        {mso-level-tab-stop:1.0in;
     1621        mso-level-number-position:left;
     1622        text-indent:-.25in;}
     1623@list l4:level3
    16861624        {mso-level-tab-stop:1.5in;
    16871625        mso-level-number-position:left;
    16881626        text-indent:-.25in;}
    1689 @list l6:level4
     1627@list l4:level4
    16901628        {mso-level-tab-stop:2.0in;
    16911629        mso-level-number-position:left;
    16921630        text-indent:-.25in;}
    1693 @list l6:level5
     1631@list l4:level5
    16941632        {mso-level-tab-stop:2.5in;
    16951633        mso-level-number-position:left;
    16961634        text-indent:-.25in;}
    1697 @list l6:level6
     1635@list l4:level6
    16981636        {mso-level-tab-stop:3.0in;
    16991637        mso-level-number-position:left;
    17001638        text-indent:-.25in;}
    1701 @list l6:level7
     1639@list l4:level7
    17021640        {mso-level-tab-stop:3.5in;
    17031641        mso-level-number-position:left;
    17041642        text-indent:-.25in;}
    1705 @list l6:level8
     1643@list l4:level8
    17061644        {mso-level-tab-stop:4.0in;
    17071645        mso-level-number-position:left;
    17081646        text-indent:-.25in;}
    1709 @list l6:level9
     1647@list l4:level9
    17101648        {mso-level-tab-stop:4.5in;
    17111649        mso-level-number-position:left;
    17121650        text-indent:-.25in;}
    1713 @list l7
    1714         {mso-list-id:1394309879;
     1651@list l5
     1652        {mso-list-id:734669460;
     1653        mso-list-type:hybrid;
     1654        mso-list-template-ids:-2078106700 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1655@list l5:level1
     1656        {mso-level-tab-stop:none;
     1657        mso-level-number-position:left;
     1658        text-indent:-.25in;}
     1659@list l5:level2
     1660        {mso-level-tab-stop:1.0in;
     1661        mso-level-number-position:left;
     1662        text-indent:-.25in;}
     1663@list l5:level3
     1664        {mso-level-tab-stop:1.5in;
     1665        mso-level-number-position:left;
     1666        text-indent:-.25in;}
     1667@list l5:level4
     1668        {mso-level-tab-stop:2.0in;
     1669        mso-level-number-position:left;
     1670        text-indent:-.25in;}
     1671@list l5:level5
     1672        {mso-level-tab-stop:2.5in;
     1673        mso-level-number-position:left;
     1674        text-indent:-.25in;}
     1675@list l5:level6
     1676        {mso-level-tab-stop:3.0in;
     1677        mso-level-number-position:left;
     1678        text-indent:-.25in;}
     1679@list l5:level7
     1680        {mso-level-tab-stop:3.5in;
     1681        mso-level-number-position:left;
     1682        text-indent:-.25in;}
     1683@list l5:level8
     1684        {mso-level-tab-stop:4.0in;
     1685        mso-level-number-position:left;
     1686        text-indent:-.25in;}
     1687@list l5:level9
     1688        {mso-level-tab-stop:4.5in;
     1689        mso-level-number-position:left;
     1690        text-indent:-.25in;}
     1691@list l6
     1692        {mso-list-id:824319101;
    17151693        mso-list-template-ids:326264828;}
    1716 @list l7:level1
     1694@list l6:level1
    17171695        {mso-level-tab-stop:none;
    17181696        mso-level-number-position:left;
    17191697        text-indent:-.25in;}
    1720 @list l7:level2
     1698@list l6:level2
    17211699        {mso-level-number-format:alpha-lower;
    17221700        mso-level-tab-stop:1.0in;
     
    17271705        mso-ansi-font-weight:normal;
    17281706        mso-ansi-font-style:normal;}
     1707@list l6:level3
     1708        {mso-level-tab-stop:1.5in;
     1709        mso-level-number-position:left;
     1710        text-indent:-.25in;}
     1711@list l6:level4
     1712        {mso-level-number-format:alpha-lower;
     1713        mso-level-tab-stop:2.0in;
     1714        mso-level-number-position:left;
     1715        text-indent:-.25in;}
     1716@list l6:level5
     1717        {mso-level-tab-stop:2.5in;
     1718        mso-level-number-position:left;
     1719        text-indent:-.25in;}
     1720@list l6:level6
     1721        {mso-level-tab-stop:3.0in;
     1722        mso-level-number-position:left;
     1723        text-indent:-.25in;}
     1724@list l6:level7
     1725        {mso-level-tab-stop:3.5in;
     1726        mso-level-number-position:left;
     1727        text-indent:-.25in;}
     1728@list l6:level8
     1729        {mso-level-tab-stop:4.0in;
     1730        mso-level-number-position:left;
     1731        text-indent:-.25in;}
     1732@list l6:level9
     1733        {mso-level-tab-stop:4.5in;
     1734        mso-level-number-position:left;
     1735        text-indent:-.25in;}
     1736@list l7
     1737        {mso-list-id:850026630;
     1738        mso-list-type:hybrid;
     1739        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1740@list l7:level1
     1741        {mso-level-tab-stop:none;
     1742        mso-level-number-position:left;
     1743        text-indent:-.25in;}
     1744@list l7:level2
     1745        {mso-level-number-format:alpha-lower;
     1746        mso-level-tab-stop:none;
     1747        mso-level-number-position:left;
     1748        text-indent:-.25in;}
    17291749@list l7:level3
    17301750        {mso-level-tab-stop:1.5in;
     
    17321752        text-indent:-.25in;}
    17331753@list l7:level4
    1734         {mso-level-number-format:alpha-lower;
    1735         mso-level-tab-stop:2.0in;
     1754        {mso-level-tab-stop:2.0in;
    17361755        mso-level-number-position:left;
    17371756        text-indent:-.25in;}
     
    17571776        text-indent:-.25in;}
    17581777@list l8
    1759         {mso-list-id:1580553544;
    1760         mso-list-template-ids:-615735862;}
     1778        {mso-list-id:1345286479;
     1779        mso-list-template-ids:1682236840;}
    17611780@list l8:level1
    17621781        {mso-level-tab-stop:.5in;
     
    17641783        text-indent:-.25in;}
    17651784@list l8:level2
    1766         {mso-level-tab-stop:1.0in;
    1767         mso-level-number-position:left;
    1768         text-indent:-.25in;}
    1769 @list l8:level3
    1770         {mso-level-tab-stop:1.5in;
    1771         mso-level-number-position:left;
    1772         text-indent:-.25in;}
    1773 @list l8:level4
    1774         {mso-level-tab-stop:2.0in;
    1775         mso-level-number-position:left;
    1776         text-indent:-.25in;}
    1777 @list l8:level5
    1778         {mso-level-tab-stop:2.5in;
    1779         mso-level-number-position:left;
    1780         text-indent:-.25in;}
    1781 @list l8:level6
    1782         {mso-level-tab-stop:3.0in;
    1783         mso-level-number-position:left;
    1784         text-indent:-.25in;}
    1785 @list l8:level7
    1786         {mso-level-tab-stop:3.5in;
    1787         mso-level-number-position:left;
    1788         text-indent:-.25in;}
    1789 @list l8:level8
    1790         {mso-level-tab-stop:4.0in;
    1791         mso-level-number-position:left;
    1792         text-indent:-.25in;}
    1793 @list l8:level9
    1794         {mso-level-tab-stop:4.5in;
    1795         mso-level-number-position:left;
    1796         text-indent:-.25in;}
    1797 @list l9
    1798         {mso-list-id:1592473738;
    1799         mso-list-template-ids:-2051508038;}
    1800 @list l9:level1
    1801         {mso-level-number-format:bullet;
    1802         mso-level-text:;
    1803         mso-level-tab-stop:.5in;
    1804         mso-level-number-position:left;
    1805         text-indent:-.25in;
    1806         mso-ansi-font-size:10.0pt;
    1807         font-family:Symbol;}
    1808 @list l9:level2
    18091785        {mso-level-number-format:bullet;
    18101786        mso-level-text:o;
     
    18151791        font-family:"Courier New";
    18161792        mso-bidi-font-family:"Times New Roman";}
     1793@list l8:level3
     1794        {mso-level-tab-stop:1.5in;
     1795        mso-level-number-position:left;
     1796        text-indent:-.25in;}
     1797@list l8:level4
     1798        {mso-level-tab-stop:2.0in;
     1799        mso-level-number-position:left;
     1800        text-indent:-.25in;}
     1801@list l8:level5
     1802        {mso-level-tab-stop:2.5in;
     1803        mso-level-number-position:left;
     1804        text-indent:-.25in;}
     1805@list l8:level6
     1806        {mso-level-tab-stop:3.0in;
     1807        mso-level-number-position:left;
     1808        text-indent:-.25in;}
     1809@list l8:level7
     1810        {mso-level-tab-stop:3.5in;
     1811        mso-level-number-position:left;
     1812        text-indent:-.25in;}
     1813@list l8:level8
     1814        {mso-level-tab-stop:4.0in;
     1815        mso-level-number-position:left;
     1816        text-indent:-.25in;}
     1817@list l8:level9
     1818        {mso-level-tab-stop:4.5in;
     1819        mso-level-number-position:left;
     1820        text-indent:-.25in;}
     1821@list l9
     1822        {mso-list-id:1394309879;
     1823        mso-list-template-ids:326264828;}
     1824@list l9:level1
     1825        {mso-level-tab-stop:none;
     1826        mso-level-number-position:left;
     1827        text-indent:-.25in;}
     1828@list l9:level2
     1829        {mso-level-number-format:alpha-lower;
     1830        mso-level-tab-stop:1.0in;
     1831        mso-level-number-position:left;
     1832        text-indent:-.25in;
     1833        mso-ansi-font-size:12.0pt;
     1834        font-family:"Times New Roman",serif;
     1835        mso-ansi-font-weight:normal;
     1836        mso-ansi-font-style:normal;}
    18171837@list l9:level3
     1838        {mso-level-tab-stop:1.5in;
     1839        mso-level-number-position:left;
     1840        text-indent:-.25in;}
     1841@list l9:level4
     1842        {mso-level-number-format:alpha-lower;
     1843        mso-level-tab-stop:2.0in;
     1844        mso-level-number-position:left;
     1845        text-indent:-.25in;}
     1846@list l9:level5
     1847        {mso-level-tab-stop:2.5in;
     1848        mso-level-number-position:left;
     1849        text-indent:-.25in;}
     1850@list l9:level6
     1851        {mso-level-tab-stop:3.0in;
     1852        mso-level-number-position:left;
     1853        text-indent:-.25in;}
     1854@list l9:level7
     1855        {mso-level-tab-stop:3.5in;
     1856        mso-level-number-position:left;
     1857        text-indent:-.25in;}
     1858@list l9:level8
     1859        {mso-level-tab-stop:4.0in;
     1860        mso-level-number-position:left;
     1861        text-indent:-.25in;}
     1862@list l9:level9
     1863        {mso-level-tab-stop:4.5in;
     1864        mso-level-number-position:left;
     1865        text-indent:-.25in;}
     1866@list l10
     1867        {mso-list-id:1510100798;
     1868        mso-list-template-ids:326264828;}
     1869@list l10:level1
     1870        {mso-level-tab-stop:none;
     1871        mso-level-number-position:left;
     1872        margin-left:.75in;
     1873        text-indent:-.25in;}
     1874@list l10:level2
     1875        {mso-level-number-format:alpha-lower;
     1876        mso-level-tab-stop:1.25in;
     1877        mso-level-number-position:left;
     1878        margin-left:1.25in;
     1879        text-indent:-.25in;
     1880        mso-ansi-font-size:12.0pt;
     1881        font-family:"Times New Roman",serif;
     1882        mso-ansi-font-weight:normal;
     1883        mso-ansi-font-style:normal;}
     1884@list l10:level3
     1885        {mso-level-tab-stop:1.75in;
     1886        mso-level-number-position:left;
     1887        margin-left:1.75in;
     1888        text-indent:-.25in;}
     1889@list l10:level4
     1890        {mso-level-number-format:alpha-lower;
     1891        mso-level-tab-stop:2.25in;
     1892        mso-level-number-position:left;
     1893        margin-left:2.25in;
     1894        text-indent:-.25in;}
     1895@list l10:level5
     1896        {mso-level-tab-stop:2.75in;
     1897        mso-level-number-position:left;
     1898        margin-left:2.75in;
     1899        text-indent:-.25in;}
     1900@list l10:level6
     1901        {mso-level-tab-stop:3.25in;
     1902        mso-level-number-position:left;
     1903        margin-left:3.25in;
     1904        text-indent:-.25in;}
     1905@list l10:level7
     1906        {mso-level-tab-stop:3.75in;
     1907        mso-level-number-position:left;
     1908        margin-left:3.75in;
     1909        text-indent:-.25in;}
     1910@list l10:level8
     1911        {mso-level-tab-stop:4.25in;
     1912        mso-level-number-position:left;
     1913        margin-left:4.25in;
     1914        text-indent:-.25in;}
     1915@list l10:level9
     1916        {mso-level-tab-stop:4.75in;
     1917        mso-level-number-position:left;
     1918        margin-left:4.75in;
     1919        text-indent:-.25in;}
     1920@list l11
     1921        {mso-list-id:1580553544;
     1922        mso-list-template-ids:-615735862;}
     1923@list l11:level1
     1924        {mso-level-tab-stop:.5in;
     1925        mso-level-number-position:left;
     1926        text-indent:-.25in;}
     1927@list l11:level2
     1928        {mso-level-tab-stop:1.0in;
     1929        mso-level-number-position:left;
     1930        text-indent:-.25in;}
     1931@list l11:level3
     1932        {mso-level-tab-stop:1.5in;
     1933        mso-level-number-position:left;
     1934        text-indent:-.25in;}
     1935@list l11:level4
     1936        {mso-level-tab-stop:2.0in;
     1937        mso-level-number-position:left;
     1938        text-indent:-.25in;}
     1939@list l11:level5
     1940        {mso-level-tab-stop:2.5in;
     1941        mso-level-number-position:left;
     1942        text-indent:-.25in;}
     1943@list l11:level6
     1944        {mso-level-tab-stop:3.0in;
     1945        mso-level-number-position:left;
     1946        text-indent:-.25in;}
     1947@list l11:level7
     1948        {mso-level-tab-stop:3.5in;
     1949        mso-level-number-position:left;
     1950        text-indent:-.25in;}
     1951@list l11:level8
     1952        {mso-level-tab-stop:4.0in;
     1953        mso-level-number-position:left;
     1954        text-indent:-.25in;}
     1955@list l11:level9
     1956        {mso-level-tab-stop:4.5in;
     1957        mso-level-number-position:left;
     1958        text-indent:-.25in;}
     1959@list l12
     1960        {mso-list-id:1592473738;
     1961        mso-list-template-ids:-2051508038;}
     1962@list l12:level1
    18181963        {mso-level-number-format:bullet;
    1819         mso-level-text:;
    1820         mso-level-tab-stop:1.5in;
     1964        mso-level-text:;
     1965        mso-level-tab-stop:.5in;
    18211966        mso-level-number-position:left;
    18221967        text-indent:-.25in;
    18231968        mso-ansi-font-size:10.0pt;
    1824         font-family:Wingdings;}
    1825 @list l9:level4
    1826         {mso-level-number-format:bullet;
    1827         mso-level-text:;
    1828         mso-level-tab-stop:2.0in;
    1829         mso-level-number-position:left;
    1830         text-indent:-.25in;
    1831         mso-ansi-font-size:10.0pt;
    1832         font-family:Wingdings;}
    1833 @list l9:level5
    1834         {mso-level-number-format:bullet;
    1835         mso-level-text:;
    1836         mso-level-tab-stop:2.5in;
    1837         mso-level-number-position:left;
    1838         text-indent:-.25in;
    1839         mso-ansi-font-size:10.0pt;
    1840         font-family:Wingdings;}
    1841 @list l9:level6
    1842         {mso-level-number-format:bullet;
    1843         mso-level-text:;
    1844         mso-level-tab-stop:3.0in;
    1845         mso-level-number-position:left;
    1846         text-indent:-.25in;
    1847         mso-ansi-font-size:10.0pt;
    1848         font-family:Wingdings;}
    1849 @list l9:level7
    1850         {mso-level-number-format:bullet;
    1851         mso-level-text:;
    1852         mso-level-tab-stop:3.5in;
    1853         mso-level-number-position:left;
    1854         text-indent:-.25in;
    1855         mso-ansi-font-size:10.0pt;
    1856         font-family:Wingdings;}
    1857 @list l9:level8
    1858         {mso-level-number-format:bullet;
    1859         mso-level-text:;
    1860         mso-level-tab-stop:4.0in;
    1861         mso-level-number-position:left;
    1862         text-indent:-.25in;
    1863         mso-ansi-font-size:10.0pt;
    1864         font-family:Wingdings;}
    1865 @list l9:level9
    1866         {mso-level-number-format:bullet;
    1867         mso-level-text:;
    1868         mso-level-tab-stop:4.5in;
    1869         mso-level-number-position:left;
    1870         text-indent:-.25in;
    1871         mso-ansi-font-size:10.0pt;
    1872         font-family:Wingdings;}
    1873 @list l10
    1874         {mso-list-id:1734962708;
    1875         mso-list-template-ids:-2097672882;}
    1876 @list l10:level1
    1877         {mso-level-tab-stop:.5in;
    1878         mso-level-number-position:left;
    1879         text-indent:-.25in;}
    1880 @list l10:level2
     1969        font-family:Symbol;}
     1970@list l12:level2
    18811971        {mso-level-number-format:bullet;
    18821972        mso-level-text:o;
     
    18871977        font-family:"Courier New";
    18881978        mso-bidi-font-family:"Times New Roman";}
    1889 @list l10:level3
     1979@list l12:level3
     1980        {mso-level-number-format:bullet;
     1981        mso-level-text:;
     1982        mso-level-tab-stop:1.5in;
     1983        mso-level-number-position:left;
     1984        text-indent:-.25in;
     1985        mso-ansi-font-size:10.0pt;
     1986        font-family:Wingdings;}
     1987@list l12:level4
     1988        {mso-level-number-format:bullet;
     1989        mso-level-text:;
     1990        mso-level-tab-stop:2.0in;
     1991        mso-level-number-position:left;
     1992        text-indent:-.25in;
     1993        mso-ansi-font-size:10.0pt;
     1994        font-family:Wingdings;}
     1995@list l12:level5
     1996        {mso-level-number-format:bullet;
     1997        mso-level-text:;
     1998        mso-level-tab-stop:2.5in;
     1999        mso-level-number-position:left;
     2000        text-indent:-.25in;
     2001        mso-ansi-font-size:10.0pt;
     2002        font-family:Wingdings;}
     2003@list l12:level6
     2004        {mso-level-number-format:bullet;
     2005        mso-level-text:;
     2006        mso-level-tab-stop:3.0in;
     2007        mso-level-number-position:left;
     2008        text-indent:-.25in;
     2009        mso-ansi-font-size:10.0pt;
     2010        font-family:Wingdings;}
     2011@list l12:level7
     2012        {mso-level-number-format:bullet;
     2013        mso-level-text:;
     2014        mso-level-tab-stop:3.5in;
     2015        mso-level-number-position:left;
     2016        text-indent:-.25in;
     2017        mso-ansi-font-size:10.0pt;
     2018        font-family:Wingdings;}
     2019@list l12:level8
     2020        {mso-level-number-format:bullet;
     2021        mso-level-text:;
     2022        mso-level-tab-stop:4.0in;
     2023        mso-level-number-position:left;
     2024        text-indent:-.25in;
     2025        mso-ansi-font-size:10.0pt;
     2026        font-family:Wingdings;}
     2027@list l12:level9
     2028        {mso-level-number-format:bullet;
     2029        mso-level-text:;
     2030        mso-level-tab-stop:4.5in;
     2031        mso-level-number-position:left;
     2032        text-indent:-.25in;
     2033        mso-ansi-font-size:10.0pt;
     2034        font-family:Wingdings;}
     2035@list l13
     2036        {mso-list-id:1734962708;
     2037        mso-list-template-ids:-2097672882;}
     2038@list l13:level1
     2039        {mso-level-tab-stop:.5in;
     2040        mso-level-number-position:left;
     2041        text-indent:-.25in;}
     2042@list l13:level2
     2043        {mso-level-number-format:bullet;
     2044        mso-level-text:o;
     2045        mso-level-tab-stop:1.0in;
     2046        mso-level-number-position:left;
     2047        text-indent:-.25in;
     2048        mso-ansi-font-size:10.0pt;
     2049        font-family:"Courier New";
     2050        mso-bidi-font-family:"Times New Roman";}
     2051@list l13:level3
    18902052        {mso-level-tab-stop:1.5in;
    18912053        mso-level-number-position:left;
    18922054        text-indent:-.25in;}
    1893 @list l10:level4
     2055@list l13:level4
    18942056        {mso-level-tab-stop:2.0in;
    18952057        mso-level-number-position:left;
    18962058        text-indent:-.25in;}
    1897 @list l10:level5
     2059@list l13:level5
    18982060        {mso-level-tab-stop:2.5in;
    18992061        mso-level-number-position:left;
    19002062        text-indent:-.25in;}
    1901 @list l10:level6
     2063@list l13:level6
    19022064        {mso-level-tab-stop:3.0in;
    19032065        mso-level-number-position:left;
    19042066        text-indent:-.25in;}
    1905 @list l10:level7
     2067@list l13:level7
    19062068        {mso-level-tab-stop:3.5in;
    19072069        mso-level-number-position:left;
    19082070        text-indent:-.25in;}
    1909 @list l10:level8
     2071@list l13:level8
    19102072        {mso-level-tab-stop:4.0in;
    19112073        mso-level-number-position:left;
    19122074        text-indent:-.25in;}
    1913 @list l10:level9
     2075@list l13:level9
    19142076        {mso-level-tab-stop:4.5in;
    19152077        mso-level-number-position:left;
    19162078        text-indent:-.25in;}
    1917 @list l11
     2079@list l14
    19182080        {mso-list-id:1773695911;
    19192081        mso-list-type:hybrid;
    19202082        mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1921 @list l11:level1
     2083@list l14:level1
    19222084        {mso-level-tab-stop:none;
    19232085        mso-level-number-position:left;
    19242086        margin-left:.75in;
    19252087        text-indent:-.25in;}
    1926 @list l11:level2
     2088@list l14:level2
    19272089        {mso-level-number-format:alpha-lower;
    19282090        mso-level-tab-stop:none;
     
    19302092        margin-left:1.25in;
    19312093        text-indent:-.25in;}
    1932 @list l11:level3
     2094@list l14:level3
    19332095        {mso-level-number-format:roman-lower;
    19342096        mso-level-tab-stop:none;
     
    19362098        margin-left:1.75in;
    19372099        text-indent:-9.0pt;}
    1938 @list l11:level4
     2100@list l14:level4
    19392101        {mso-level-tab-stop:none;
    19402102        mso-level-number-position:left;
    19412103        margin-left:2.25in;
    19422104        text-indent:-.25in;}
    1943 @list l11:level5
     2105@list l14:level5
    19442106        {mso-level-number-format:alpha-lower;
    19452107        mso-level-tab-stop:none;
     
    19472109        margin-left:2.75in;
    19482110        text-indent:-.25in;}
    1949 @list l11:level6
     2111@list l14:level6
    19502112        {mso-level-number-format:roman-lower;
    19512113        mso-level-tab-stop:none;
     
    19532115        margin-left:3.25in;
    19542116        text-indent:-9.0pt;}
    1955 @list l11:level7
     2117@list l14:level7
    19562118        {mso-level-tab-stop:none;
    19572119        mso-level-number-position:left;
    19582120        margin-left:3.75in;
    19592121        text-indent:-.25in;}
    1960 @list l11:level8
     2122@list l14:level8
    19612123        {mso-level-number-format:alpha-lower;
    19622124        mso-level-tab-stop:none;
     
    19642126        margin-left:4.25in;
    19652127        text-indent:-.25in;}
    1966 @list l11:level9
     2128@list l14:level9
    19672129        {mso-level-number-format:roman-lower;
    19682130        mso-level-tab-stop:none;
     
    19702132        margin-left:4.75in;
    19712133        text-indent:-9.0pt;}
    1972 @list l12
     2134@list l15
    19732135        {mso-list-id:1840269000;
    19742136        mso-list-type:hybrid;
    19752137        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1976 @list l12:level1
     2138@list l15:level1
    19772139        {mso-level-tab-stop:none;
    19782140        mso-level-number-position:left;
    19792141        text-indent:-.25in;}
    1980 @list l12:level2
     2142@list l15:level2
    19812143        {mso-level-number-format:alpha-lower;
    19822144        mso-level-tab-stop:none;
    19832145        mso-level-number-position:left;
    19842146        text-indent:-.25in;}
    1985 @list l12:level3
     2147@list l15:level3
    19862148        {mso-level-tab-stop:1.5in;
    19872149        mso-level-number-position:left;
    19882150        text-indent:-.25in;}
    1989 @list l12:level4
     2151@list l15:level4
    19902152        {mso-level-tab-stop:2.0in;
    19912153        mso-level-number-position:left;
    19922154        text-indent:-.25in;}
    1993 @list l12:level5
     2155@list l15:level5
    19942156        {mso-level-tab-stop:2.5in;
    19952157        mso-level-number-position:left;
    19962158        text-indent:-.25in;}
    1997 @list l12:level6
     2159@list l15:level6
    19982160        {mso-level-tab-stop:3.0in;
    19992161        mso-level-number-position:left;
    20002162        text-indent:-.25in;}
    2001 @list l12:level7
     2163@list l15:level7
    20022164        {mso-level-tab-stop:3.5in;
    20032165        mso-level-number-position:left;
    20042166        text-indent:-.25in;}
    2005 @list l12:level8
     2167@list l15:level8
    20062168        {mso-level-tab-stop:4.0in;
    20072169        mso-level-number-position:left;
    20082170        text-indent:-.25in;}
    2009 @list l12:level9
     2171@list l15:level9
    20102172        {mso-level-tab-stop:4.5in;
    20112173        mso-level-number-position:left;
    20122174        text-indent:-.25in;}
    2013 @list l13
     2175@list l16
     2176        {mso-list-id:1842507328;
     2177        mso-list-type:hybrid;
     2178        mso-list-template-ids:-1318174824 -1646342092 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     2179@list l16:level1
     2180        {mso-level-tab-stop:none;
     2181        mso-level-number-position:left;
     2182        text-indent:-.25in;}
     2183@list l16:level2
     2184        {mso-level-number-format:alpha-lower;
     2185        mso-level-tab-stop:none;
     2186        mso-level-number-position:left;
     2187        text-indent:-.25in;}
     2188@list l16:level3
     2189        {mso-level-number-format:roman-lower;
     2190        mso-level-tab-stop:none;
     2191        mso-level-number-position:right;
     2192        text-indent:-9.0pt;}
     2193@list l16:level4
     2194        {mso-level-tab-stop:none;
     2195        mso-level-number-position:left;
     2196        text-indent:-.25in;}
     2197@list l16:level5
     2198        {mso-level-number-format:alpha-lower;
     2199        mso-level-tab-stop:none;
     2200        mso-level-number-position:left;
     2201        text-indent:-.25in;}
     2202@list l16:level6
     2203        {mso-level-number-format:roman-lower;
     2204        mso-level-tab-stop:none;
     2205        mso-level-number-position:right;
     2206        text-indent:-9.0pt;}
     2207@list l16:level7
     2208        {mso-level-tab-stop:none;
     2209        mso-level-number-position:left;
     2210        text-indent:-.25in;}
     2211@list l16:level8
     2212        {mso-level-number-format:alpha-lower;
     2213        mso-level-tab-stop:none;
     2214        mso-level-number-position:left;
     2215        text-indent:-.25in;}
     2216@list l16:level9
     2217        {mso-level-number-format:roman-lower;
     2218        mso-level-tab-stop:none;
     2219        mso-level-number-position:right;
     2220        text-indent:-9.0pt;}
     2221@list l17
    20142222        {mso-list-id:1949777749;
    20152223        mso-list-template-ids:-863108910;}
    2016 @list l13:level1
     2224@list l17:level1
    20172225        {mso-level-tab-stop:.5in;
    20182226        mso-level-number-position:left;
    20192227        text-indent:-.25in;}
    2020 @list l13:level2
     2228@list l17:level2
    20212229        {mso-level-tab-stop:1.0in;
    20222230        mso-level-number-position:left;
    20232231        text-indent:-.25in;}
    2024 @list l13:level3
     2232@list l17:level3
    20252233        {mso-level-tab-stop:1.5in;
    20262234        mso-level-number-position:left;
    20272235        text-indent:-.25in;}
    2028 @list l13:level4
     2236@list l17:level4
    20292237        {mso-level-tab-stop:2.0in;
    20302238        mso-level-number-position:left;
    20312239        text-indent:-.25in;}
    2032 @list l13:level5
     2240@list l17:level5
    20332241        {mso-level-tab-stop:2.5in;
    20342242        mso-level-number-position:left;
    20352243        text-indent:-.25in;}
    2036 @list l13:level6
     2244@list l17:level6
    20372245        {mso-level-tab-stop:3.0in;
    20382246        mso-level-number-position:left;
    20392247        text-indent:-.25in;}
    2040 @list l13:level7
     2248@list l17:level7
    20412249        {mso-level-tab-stop:3.5in;
    20422250        mso-level-number-position:left;
    20432251        text-indent:-.25in;}
    2044 @list l13:level8
     2252@list l17:level8
    20452253        {mso-level-tab-stop:4.0in;
    20462254        mso-level-number-position:left;
    20472255        text-indent:-.25in;}
    2048 @list l13:level9
     2256@list l17:level9
    20492257        {mso-level-tab-stop:4.5in;
    20502258        mso-level-number-position:left;
    20512259        text-indent:-.25in;}
    2052 @list l14
     2260@list l18
    20532261        {mso-list-id:2021002967;
    20542262        mso-list-template-ids:449459044;}
    2055 @list l14:level1
     2263@list l18:level1
    20562264        {mso-level-tab-stop:.5in;
    20572265        mso-level-number-position:left;
    20582266        text-indent:-.25in;}
    2059 @list l14:level2
     2267@list l18:level2
    20602268        {mso-level-tab-stop:1.0in;
    20612269        mso-level-number-position:left;
    20622270        text-indent:-.25in;}
    2063 @list l14:level3
     2271@list l18:level3
    20642272        {mso-level-tab-stop:1.5in;
    20652273        mso-level-number-position:left;
    20662274        text-indent:-.25in;}
    2067 @list l14:level4
     2275@list l18:level4
    20682276        {mso-level-tab-stop:2.0in;
    20692277        mso-level-number-position:left;
    20702278        text-indent:-.25in;}
    2071 @list l14:level5
     2279@list l18:level5
    20722280        {mso-level-tab-stop:2.5in;
    20732281        mso-level-number-position:left;
    20742282        text-indent:-.25in;}
    2075 @list l14:level6
     2283@list l18:level6
    20762284        {mso-level-tab-stop:3.0in;
    20772285        mso-level-number-position:left;
    20782286        text-indent:-.25in;}
    2079 @list l14:level7
     2287@list l18:level7
    20802288        {mso-level-tab-stop:3.5in;
    20812289        mso-level-number-position:left;
    20822290        text-indent:-.25in;}
    2083 @list l14:level8
     2291@list l18:level8
    20842292        {mso-level-tab-stop:4.0in;
    20852293        mso-level-number-position:left;
    20862294        text-indent:-.25in;}
    2087 @list l14:level9
     2295@list l18:level9
    20882296        {mso-level-tab-stop:4.5in;
    20892297        mso-level-number-position:left;
    20902298        text-indent:-.25in;}
    2091 @list l15
     2299@list l19
     2300        {mso-list-id:2052536215;
     2301        mso-list-template-ids:326264828;}
     2302@list l19:level1
     2303        {mso-level-tab-stop:none;
     2304        mso-level-number-position:left;
     2305        margin-left:.75in;
     2306        text-indent:-.25in;}
     2307@list l19:level2
     2308        {mso-level-number-format:alpha-lower;
     2309        mso-level-tab-stop:1.25in;
     2310        mso-level-number-position:left;
     2311        margin-left:1.25in;
     2312        text-indent:-.25in;
     2313        mso-ansi-font-size:12.0pt;
     2314        font-family:"Times New Roman",serif;
     2315        mso-ansi-font-weight:normal;
     2316        mso-ansi-font-style:normal;}
     2317@list l19:level3
     2318        {mso-level-tab-stop:1.75in;
     2319        mso-level-number-position:left;
     2320        margin-left:1.75in;
     2321        text-indent:-.25in;}
     2322@list l19:level4
     2323        {mso-level-number-format:alpha-lower;
     2324        mso-level-tab-stop:2.25in;
     2325        mso-level-number-position:left;
     2326        margin-left:2.25in;
     2327        text-indent:-.25in;}
     2328@list l19:level5
     2329        {mso-level-tab-stop:2.75in;
     2330        mso-level-number-position:left;
     2331        margin-left:2.75in;
     2332        text-indent:-.25in;}
     2333@list l19:level6
     2334        {mso-level-tab-stop:3.25in;
     2335        mso-level-number-position:left;
     2336        margin-left:3.25in;
     2337        text-indent:-.25in;}
     2338@list l19:level7
     2339        {mso-level-tab-stop:3.75in;
     2340        mso-level-number-position:left;
     2341        margin-left:3.75in;
     2342        text-indent:-.25in;}
     2343@list l19:level8
     2344        {mso-level-tab-stop:4.25in;
     2345        mso-level-number-position:left;
     2346        margin-left:4.25in;
     2347        text-indent:-.25in;}
     2348@list l19:level9
     2349        {mso-level-tab-stop:4.75in;
     2350        mso-level-number-position:left;
     2351        margin-left:4.75in;
     2352        text-indent:-.25in;}
     2353@list l20
    20922354        {mso-list-id:2095858496;
    20932355        mso-list-type:hybrid;
    20942356        mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2095 @list l15:level1
     2357@list l20:level1
    20962358        {mso-level-tab-stop:none;
    20972359        mso-level-number-position:left;
    20982360        text-indent:-.25in;}
    2099 @list l15:level2
     2361@list l20:level2
    21002362        {mso-level-tab-stop:1.0in;
    21012363        mso-level-number-position:left;
    21022364        text-indent:-.25in;}
    2103 @list l15:level3
     2365@list l20:level3
    21042366        {mso-level-tab-stop:1.5in;
    21052367        mso-level-number-position:left;
    21062368        text-indent:-.25in;}
    2107 @list l15:level4
     2369@list l20:level4
    21082370        {mso-level-tab-stop:2.0in;
    21092371        mso-level-number-position:left;
    21102372        text-indent:-.25in;}
    2111 @list l15:level5
     2373@list l20:level5
    21122374        {mso-level-tab-stop:2.5in;
    21132375        mso-level-number-position:left;
    21142376        text-indent:-.25in;}
    2115 @list l15:level6
     2377@list l20:level6
    21162378        {mso-level-tab-stop:3.0in;
    21172379        mso-level-number-position:left;
    21182380        text-indent:-.25in;}
    2119 @list l15:level7
     2381@list l20:level7
    21202382        {mso-level-tab-stop:3.5in;
    21212383        mso-level-number-position:left;
    21222384        text-indent:-.25in;}
    2123 @list l15:level8
     2385@list l20:level8
    21242386        {mso-level-tab-stop:4.0in;
    21252387        mso-level-number-position:left;
    21262388        text-indent:-.25in;}
    2127 @list l15:level9
     2389@list l20:level9
    21282390        {mso-level-tab-stop:4.5in;
    21292391        mso-level-number-position:left;
     
    22542516<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    22552517"Times New Roman"'>The data tree shows contents of a GSAS-II project (which can
    2256 be read or saved as a .gpx file) in a hierarchical view. Clicking on any item
    2257 in the tree opens that information on the right side of the window in the
    2258 &quot;Data Editing&quot; section, where information in that item can be viewed
    2259 or edited. For example, the <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">&quot;Sample
    2260 Parameters&quot;</a> item under a ‘PWDR’ entry contains information about how
    2261 data were collected, such as the sample temperature <a
    2262 href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see below)</a>. The arrow keys
    2263 (up &amp; down) move the selection to successive entries in the data tree; both
    2264 the data window and the associated plot (if any) will change.<o:p></o:p></span></p>
     2518be read or saved as a .<span class=SpellE>gpx</span> file) in a hierarchical
     2519view. Clicking on any item in the tree opens that information on the right side
     2520of the window in the &quot;Data Editing&quot; section, where information in
     2521that item can be viewed or edited. For example, the <a
     2522href="gsasII-pwdr.html#PWDR_Sample_Parameters">&quot;Sample Parameters&quot;</a>
     2523item under a ‘PWDR’ entry contains information about how data were collected,
     2524such as the sample temperature <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see
     2525below)</a>. The arrow keys (up &amp; down) move the selection to successive
     2526entries in the data tree; both the data window and the associated plot (if any)
     2527will change.<o:p></o:p></span></p>
    22652528
    22662529<h4 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What
     
    23232586
    23242587<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><img
    2325 border=0 width=727 height=55 id="_x0000_i1089" src=graphbar.jpg
     2588border=0 width=727 height=55 id="_x0000_i1115" src=graphbar.jpg
    23262589alt="toolbar on plots"></span></p>
    23272590
     
    24192682
    24202683<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2421 "Times New Roman"'>{less than}+{greater than}</span></b><span style='mso-fareast-font-family:
    2422 "Times New Roman"'><o:p></o:p></span></p>
     2684"Times New Roman"'>{less <span class=GramE>than}+</span>{greater than}</span></b><span
     2685style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24232686
    24242687<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    24272690
    24282691<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2429 "Times New Roman"'>{greater than}+{less than}</span></b><span style='mso-fareast-font-family:
    2430 "Times New Roman"'><o:p></o:p></span></p>
     2692"Times New Roman"'>{greater <span class=GramE>than}+</span>{less than}</span></b><span
     2693style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24312694
    24322695<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    24352698
    24362699<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2437 "Times New Roman"'>{up arrow}/{down arrow}</span></b><span style='mso-fareast-font-family:
    2438 "Times New Roman"'><o:p></o:p></span></p>
     2700"Times New Roman"'>{up arrow}<span class=GramE>/{</span>down arrow}</span></b><span
     2701style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24392702
    24402703<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    24432706
    24442707<p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family:
    2445 "Times New Roman"'>{down arrow}/{up arrow}</span></b><span style='mso-fareast-font-family:
    2446 "Times New Roman"'><o:p></o:p></span></p>
     2708"Times New Roman"'>{down arrow}<span class=GramE>/{</span>up arrow}</span></b><span
     2709style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24472710
    24482711<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    24512714
    24522715<p class=MsoNormal style='margin-left:.5in'>Below the toolbar may be a status
    2453 bar that on the left may show either an instruction for a keyed input or a pull
    2454 down selection of keyed input; on the right may be displayed position dependent
    2455 information that is updated as the mouse is moved over the plot region.</p>
     2716bar that on the left may show either an instruction for a keyed input or a <span
     2717class=GramE>pull down</span> selection of keyed input; on the right may be
     2718displayed position dependent information that is updated as the mouse is moved
     2719over the plot region.</p>
    24562720
    24572721<div class=MsoNormal align=center style='text-align:center'><span
     
    24732737
    24742738<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    2475 margin-left:.7in;text-indent:-.25in;mso-list:l3 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span
     2739margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span
    24762740style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    24772741style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     
    24842748
    24852749<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2486 "Times New Roman"'>Open a previously saved GSAS-II project file
    2487 ({project}.gpx). If you currently have a project file open, you are asked if it
    2488 is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p>
     2750"Times New Roman"'>Open a previously saved GSAS-II project file ({project}.<span
     2751class=SpellE>gpx</span>). If you currently have a project file open, you are
     2752asked if it is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p>
    24892753
    24902754<p style='margin-left:.9in'>Note that as files are saved, copies of the
    2491 previous version are saved as backup files, named as {project}.bak{<i>i</i>}.gpx,
    2492 where <i>i</i> starts as 0 and is increased after each save operation. NB: you
    2493 may open a backup .gpx file (e.g. name.bak3.gpx) to return to a previous
     2755previous version are saved as backup files, named as {project}.<span
     2756class=SpellE>bak</span>{<span class=SpellE><i>i</i></span>}.<span class=SpellE>gpx</span>,
     2757where <span class=SpellE><i>i</i></span> starts as 0 and is increased after
     2758each save operation. NB: you may open a backup .<span class=SpellE>gpx</span>
     2759file (<span class=GramE>e.g.</span> name.bak3.gpx) to return to a previous
    24942760version of your project, but if you do so, it is best to immediately use the <b'>Save
    2495 As... menu command (you may wish to use name.gpx to overwrite the current
    2496 version or select a new name.) If you forget specify a project name, then
    2497 name.bak3 will be considered the project name and backups will then be named
    2498 name.bak3.bak0.gpx, etc.</p>
     2761As... menu command (you may wish to use <span class=SpellE>name.gpx</span> to
     2762overwrite the current version or select a new name.) If you forget <span
     2763class=GramE>specify</span> a project name, then name.bak3 will be considered
     2764the project name and backups will then be named name.bak3.bak0.gpx, etc.</p>
    24992765
    25002766<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    25462812
    25472813<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    2548 margin-left:.7in;text-indent:-.25in;mso-list:l3 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span
     2814margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span
    25492815style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    25502816style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     
    25672833<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    25682834"Times New Roman"'>Form the sum of previously read powder patterns; each with a
    2569 multiplier. Can be used to accumulate data, subtract background or empty
    2570 container patterns, etc. Patterns used to form the sum must be of identical
    2571 range and step size. Result is a new PWDR entry in the GSAS-II data tree. <o:p></o:p></span></p>
     2835multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span>
     2836or empty container patterns, etc. Patterns used to form the sum must be of
     2837identical range and step size. Result is a new PWDR entry in the GSAS-II data
     2838tree. <o:p></o:p></span></p>
    25722839
    25732840<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    25772844<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    25782845"Times New Roman"'>Form the sum of previously read 2-D images; each with a
    2579 multiplier. Can be used to accumulate data, subtract background or empty
    2580 container patterns, etc. Images used to form the sum must be of identical size
    2581 and source. Result is a new IMG entry in the GSAS-II data tree, and a GSAS-II
    2582 image file is written for future use. <o:p></o:p></span></p>
     2846multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span>
     2847or empty container patterns, etc. Images used to form the sum must be of
     2848identical size and source. Result is a new IMG entry in the GSAS-II data tree,
     2849and a GSAS-II image file is written for future use. <o:p></o:p></span></p>
    25832850
    25842851<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    25932860enter the space group symbol and then the lattice parameters. <br>
    25942861Note that nonstandard space group symbols are permitted; space group names must
    2595 have spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’). <o:p></o:p></span></p>
     2862have spaces between the axial fields (<span class=GramE>e.g.</span> use ‘P n a
     286321’ not ‘Pna21’). <o:p></o:p></span></p>
    25962864
    25972865<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    26092877<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    26102878"Times New Roman"'>Rename a histogram entry. This should only be done before
    2611 the histogram is used in any phases: e.g. only rename data immediately after
    2612 reading. <o:p></o:p></span></p>
     2879the histogram is used in any phases: <span class=GramE>e.g.</span> only rename
     2880data immediately after reading. <o:p></o:p></span></p>
    26132881
    26142882<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    26182886<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    26192887"Times New Roman"'>This will remove an item from the data tree. A dialog box with
    2620 a list of choices for histograms is presented. Be sure to remove a histograms
    2621 from all phases before deleting it from the tree. <o:p></o:p></span></p>
     2888a list of choices for histograms is presented. Be sure to remove a <span
     2889class=GramE>histograms</span> from all phases before deleting it from the tree.
     2890<o:p></o:p></span></p>
    26222891
    26232892<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    26382907
    26392908<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    2640 margin-left:.7in;text-indent:-.25in;mso-list:l3 level1 lfo1;tab-stops:list .5in'><a
     2909margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><a
    26412910name="Calculate_menu"><![if !supportLists]><span style='mso-fareast-font-family:
    26422911"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    26562925
    26572926<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
    2658 "Times New Roman"'>View LS parms</span></b><span style='mso-fareast-font-family:
    2659 "Times New Roman"'> <o:p></o:p></span></p>
     2927"Times New Roman"'>View LS <span class=SpellE>parms</span></span></b><span
     2928style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    26602929
    26612930<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    26642933indicate parameters that are not refinable. The total number of refined
    26652934parameters is also shown at the top of the list. The value of each parameter is
    2666 also given. The parameter names are of the form ‘p:h:name:id’ where ‘p’ is the
    2667 phase index, ‘h’ is the histogram index and ‘id’ is the item index (if needed).
    2668 Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>
     2935also given. The parameter names are of the form ‘<span class=SpellE>p:h:name:id</span>’
     2936where ‘p’ is the phase index, ‘h’ is the histogram index and ‘id’ is the item
     2937index (if needed). Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>
    26692938
    26702939<p style='margin-left:.9in'>Note that for atom positions, the coordinate values
    2671 (named as ‘p::A<i>w</i>:n’, where p is the phase number, n is the atom number
    2672 and <i>w</i> is x, y or z) is not a refinable parameter, but the shift in the
    2673 value is. The refined parameters are ‘p::A<i>w</i>:n’. The reason this is done
    2674 is that by treating an atom position as x+dx,y+dy,z+dz where the “d” values
     2940(named as ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’,
     2941where p is the phase number, n is the atom number and <i>w</i> is x, y or z) is
     2942not a refinable parameter, but the shift in the value is. The refined
     2943parameters are ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’.
     2944The reason this is done is that by treating an atom position as <span
     2945class=SpellE>x+<span class=GramE>dx,y</span>+dy,z+dz</span> where the “d” values
    26752946indicate shifts from the starting position and the shifts are refined rather
    2676 than the x,y, or z values is that this simplifies symmetry constraints. As an
    2677 example, suppose we have an atom on a symmetry constrained site, x,1/2-x,z. The
    2678 process needed to define this constraint, so that if x moves positively y has
    2679 to move negatively by the same amount would be messy. With refinement of
    2680 shifts, all we need to do is constrain dy (‘0::dAy:n’) to be equal to -dx
    2681 (-1*‘0::dAx:n’). </p>
     2947than the <span class=SpellE>x,y</span>, or z values is that this simplifies
     2948symmetry constraints. As an example, suppose we have an atom on a symmetry
     2949constrained site, x,1/2-<span class=GramE>x,z.</span> The process needed to define
     2950this constraint, so that if x moves positively y <span class=GramE>has to</span>
     2951move negatively by the same amount would be messy. With refinement of shifts,
     2952all we need to do is constrain <span class=SpellE>dy</span> (‘<span
     2953class=GramE>0::</span><span class=SpellE>dAy:n</span>’) to be equal to -dx
     2954(-1*‘0::<span class=SpellE>dAx:n</span>’). </p>
    26822955
    26832956<p style='margin-left:.9in'>Press the window exit button to exit this dialog
     
    27032976<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><span
    27042977style='mso-tab-count:1'>            </span><span style='mso-spacerun:yes'>    
    2705 </span><b>Run Fprime<o:p></o:p></b></span></p>
     2978</span><b>Run <span class=SpellE>Fprime</span><o:p></o:p></b></span></p>
    27062979
    27072980<p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family:
    2708 "Times New Roman"'>This run the utility routine Fprime that displays real and
    2709 imaginary components of the x-ray form factors for user selected elements as a
    2710 function of wavelength/energy. Allows an informed choice of wavelength for
    2711 resonant x-ray scattering experiments<o:p></o:p></span></p>
     2981"Times New Roman"'>This run the utility routine <span class=SpellE>Fprime</span>
     2982that displays real and imaginary components of the x-ray form factors for user
     2983selected elements as a function of wavelength/energy. Allows an informed choice
     2984of wavelength for resonant x-ray scattering experiments<o:p></o:p></span></p>
    27122985
    27132986<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    27202993
    27212994<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
    2722 "Times New Roman"'>Run PlotXNFF<o:p></o:p></span></b></p>
     2995"Times New Roman"'>Run <span class=SpellE>PlotXNFF</span><o:p></o:p></span></b></p>
    27232996
    27242997<p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family:
    2725 "Times New Roman"'>This runs the utility routine PlotXNFF which displays
    2726 resonant (if any) neutron scattering lengths for all isotopes of a selected
    2727 element. It also displays the x-ray and magnetic neutron form factors for all
    2728 valences (if any) for this element.<o:p></o:p></span></p>
     2998"Times New Roman"'>This runs the utility routine <span class=SpellE>PlotXNFF</span>
     2999which displays resonant (if any) neutron scattering lengths for all isotopes of
     3000a selected element. It also displays the x-ray and magnetic neutron form
     3001factors for all valences (if any) for this element.<o:p></o:p></span></p>
    27293002
    27303003<ol start=4 type=1>
    27313004 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    2732      mso-list:l3 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:
     3005     mso-list:l4 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:
    27333006     "Times New Roman"'>Import</span></b><span style='mso-fareast-font-family:
    27343007     "Times New Roman"'> Menu<o:p></o:p></span></li>
     
    27383011information from external files that can be created and customized easily. See
    27393012the <a href="https://gsas-ii.readthedocs.io/en/latest/imports.html">GSAS-II
    2740 Import Modules section</a> of the <a href="#Programmers"><strong>Programmers
     3013Import Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong>
    27413014documentation</strong></a> for more information on this. Since it is easy to
    27423015support new formats, the documentation below may not list all supported
     
    27523025when selected with the mouse shows further submenus with specific imports that
    27533026are available. Any of these files can be accessed from a zip file. GSAS-II can
    2754 read many different image file formats including MAR345 files, Quantum ADSC
    2755 files, and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of
    2756 these formats have data fields that should contain relevant information for the
    2757 exposure (e.g. wavelength), these are rarely filled in correctly by the data
    2758 acquisition software. Thus, you should have separately noted this information
    2759 as it will be needed. NB: gain maps can be imported but they must be 1000*the
    2760 gain value (typically ~1) as integers; GSAS-II will rescale the gain map by
    2761 1/1000 and apply it to the image.<o:p></o:p></span></p>
     3027read many different <span class=GramE>image</span> file formats including
     3028MAR345 files, Quantum ADSC files, and tiff files from Perkin-Elmer, Pilatus,
     3029and GE. Although many of these formats have data fields that should contain
     3030relevant information for the exposure (<span class=GramE>e.g.</span>
     3031wavelength), these are rarely filled in correctly by the data acquisition
     3032software. Thus, you should have separately noted this information as it will be
     3033needed. NB: gain maps can be imported but they must be 1000*the gain value
     3034(typically ~1) as integers; GSAS-II will rescale the gain map by 1/1000 and
     3035apply it to the image.<o:p></o:p></span></p>
    27623036
    27633037<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    27673041<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    27683042"Times New Roman"'>Creates a new phase by reading unit cell/symmetry/atom
    2769 coordinate information. GSAS-II can read information from a number of different
    2770 format files including: <o:p></o:p></span></p>
    2771 
    2772 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2773 "Times New Roman"'>GSAS .EXP <o:p></o:p></span></p>
     3043coordinate information. GSAS-II can read information from <span class=GramE>a
     3044number of</span> different format files including: <o:p></o:p></span></p>
     3045
     3046<p class=MsoNormal style='margin-left:.9in'><span class=GramE><span
     3047style='mso-fareast-font-family:"Times New Roman"'>GSAS .EXP</span></span><span
     3048style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    27743049
    27753050<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    2776 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file
    2777 (name.EXP). The file name is found in a directory dialog; you can change
    2778 directories as needed. Only .EXP (or .exp) file names are shown. If the
    2779 selected file has more than one phase, a dialog is shown with the choices; only
    2780 one can be chosen. If you want more than one, redo this command. After
    2781 selecting a phase, a dialog box is shown with the proposed phase name. You can
    2782 change it if desired. <o:p></o:p></span></p>
     3051"Times New Roman"'>This reads one phase from a (old) GSAS experiment file (<span
     3052class=SpellE>name.EXP</span>). The file name is found in a directory dialog;
     3053you can change directories as needed. <span class=GramE>Only .EXP</span> (or
     3054.exp) file names are shown. If the selected file has more than one phase, a
     3055dialog is shown with the <span class=GramE>choices;</span> only one can be
     3056chosen. If you want more than one, redo this command. After selecting a phase,
     3057a dialog box is shown with the proposed phase name. You can change it if
     3058desired. <o:p></o:p></span></p>
    27833059
    27843060<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    27873063<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    27883064"Times New Roman"'>This reads the macromolecular phase information from a
    2789 Protein Data Base file (name.PDB or name.ENT). The file name is found in a
    2790 directory dialog; you can change directories as needed. Only .PDB (or .pdb) or
    2791 .ENT (or .ent) file names are shown. Be careful that the space group symbol on
    2792 the ‘CRYST1’ record in the PDB file follows the GSAS-II conventions (e.g. with
    2793 spaces between axial fields). A dialog box is shown with the proposed phase
    2794 name. You can change it if desired. <o:p></o:p></span></p>
     3065Protein Data Base file (name.PDB or <span class=SpellE>name.ENT</span>). The
     3066file name is found in a directory dialog; you can change directories as needed.
     3067Only .PDB (or .<span class=SpellE>pdb</span>) <span class=GramE>or .ENT</span>
     3068(or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
     3069space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II
     3070conventions (<span class=GramE>e.g.</span> with spaces between axial fields). A
     3071dialog box is shown with the proposed phase name. You can change it if desired.
     3072<o:p></o:p></span></p>
    27953073
    27963074<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    27993077<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    28003078"Times New Roman"'>This reads one phase from a Crystallographic Information
    2801 File ({name}.CIF (or .cif). The file name is found in a directory dialog; you
    2802 can change directories as needed. If the selected file has more than one phase,
    2803 a dialog is shown with the choices; only one can be chosen. If you want more
     3079File ({name<span class=GramE>}.CIF</span> (or .<span class=SpellE>cif</span>).
     3080The file name is found in a directory dialog; you can change directories as
     3081needed. If the selected file has more than one phase, a dialog is shown with
     3082the <span class=GramE>choices;</span> only one can be chosen. If you want more
    28043083than one, redo this command. After selecting a phase, a dialog box is shown
    28053084with the proposed phase name. You can change it if desired. <o:p></o:p></span></p>
    28063085
    28073086<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2808 "Times New Roman"'>GSAS-II .gpx file <o:p></o:p></span></p>
     3087"Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p>
    28093088
    28103089<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    2811 "Times New Roman"'>This reads one phase from a GSAS-II project file
    2812 ({name}.gpx). The file name is found in a directory dialog; you can change
    2813 directories as needed. If the selected file has more than one phase, a dialog
    2814 is shown with the choices; If you want more than one, redo this command. After
    2815 selecting a phase, a dialog box is shown with the proposed phase name. You can
    2816 change it if desired. <o:p></o:p></span></p>
     3090"Times New Roman"'>This reads one phase from a GSAS-II project file ({name}.<span
     3091class=SpellE>gpx</span>). The file name is found in a directory dialog; you can
     3092change directories as needed. If the selected file has more than one phase, a
     3093dialog is shown with the choices; If you want more than one, redo this command.
     3094After selecting a phase, a dialog box is shown with the proposed phase name.
     3095You can change it if desired. <o:p></o:p></span></p>
    28173096
    28183097<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    28343113needed for processing a powder diffraction data set, such as data type,
    28353114calibration constants (such as wavelength) and default profile parameters are
    2836 read from a separate file, either a (old) GSAS instrument parameter file
    2837 (usually .prm, .ins or .inst extension) or a new GSAS-II .instparm file. <o:p></o:p></span></p>
     3115read from a separate file, either a (old) GSAS instrument parameter file (<span
     3116class=GramE>usually .<span class=SpellE>prm</span></span>, .ins or .<span
     3117class=SpellE>inst</span> extension) or a new GSAS-II .<span class=SpellE>instparm</span>
     3118file. <o:p></o:p></span></p>
    28383119
    28393120<p style='margin-left:.9in'>Note that it is possible to apply corrections to
    28403121the 2-theta, intensity or weight values by adding a Python command(s) to the
    2841 instrument (.instprm) parameter with a variable named CorrectionCode. See the <tt><span
    2842 style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt> file
    2843 provided in the GSAS-II source directory for an example of how this is done. </p>
     3122instrument <span class=GramE>(.<span class=SpellE>instprm</span></span>)
     3123parameter with a variable named <span class=SpellE>CorrectionCode</span>. See
     3124the <span class=SpellE><tt><span style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt></span>
     3125file provided in the GSAS-II source directory for an example of how this is
     3126done. </p>
    28443127
    28453128<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    28483131<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    28493132"Times New Roman"'>This reads one powder pattern (histogram) from a
    2850 Crystallographic Information File ({name}.CIF). The file name is found in a
    2851 directory dialog; you can change directories as needed. Only one .cif can be
    2852 chosen. If you want more than one, redo this command. <o:p></o:p></span></p>
     3133Crystallographic Information File ({name<span class=GramE>}.CIF</span>). The file
     3134name is found in a directory dialog; you can change directories as needed. Only
     3135<span class=GramE>one .<span class=SpellE>cif</span></span> can be chosen. If
     3136you want more than one, redo this command. <o:p></o:p></span></p>
    28533137
    28543138<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2855 "Times New Roman"'>GSAS-II .gpx file <o:p></o:p></span></p>
     3139"Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p>
    28563140
    28573141<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    28583142"Times New Roman"'>This reads powder patterns from a previously created GSAS-II
    2859 gpx project file. If the selected file has more than one powder pattern, a
    2860 dialog is shown with the choices; one or more can be selected. It will ask for
    2861 an appropriate instrument parameter file to go with the selected powder data
    2862 sets. <o:p></o:p></span></p>
     3143<span class=SpellE>gpx</span> project file. If the selected file has more than
     3144one powder pattern, a dialog is shown with the choices; one or more can be
     3145selected. It will ask for an appropriate instrument parameter file to go with
     3146the selected powder data sets. <o:p></o:p></span></p>
    28633147
    28643148<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2865 "Times New Roman"'>GSAS .fxye files <o:p></o:p></span></p>
     3149"Times New Roman"'>GSAS .<span class=SpellE>fxye</span> files <o:p></o:p></span></p>
    28663150
    28673151<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    28683152"Times New Roman"'>This reads powder patterns (histograms) from the defined
    2869 GSAS format powder data files. GSAS file types STD, ESD, FXY and FXYE are
    2870 recognized. Neutron TOF data with a ‘TIME-MAP’ are also recognized. The file
    2871 names are found in a directory dialog; you can change directories as needed. If
    2872 the selected files have more than one powder pattern, a dialog is shown with
    2873 the choice(s). <o:p></o:p></span></p>
     3153GSAS format powder data files. GSAS file <span class=GramE>types</span> STD,
     3154ESD, FXY and FXYE are recognized. Neutron TOF data with a ‘TIME-MAP’ are also
     3155recognized. The file names are found in a directory dialog; you can change
     3156directories as needed. If the selected files have more than one powder pattern,
     3157a dialog is shown with the choice(s). <o:p></o:p></span></p>
    28743158
    28753159<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    2876 "Times New Roman"'>TOPAS .xye files. <o:p></o:p></span></p>
     3160"Times New Roman"'>TOPAS .<span class=SpellE>xye</span> files. <o:p></o:p></span></p>
    28773161
    28783162<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     
    28873171"Times New Roman"'>This attempts to read one data set from a file trying the
    28883172formats as described above. On occasion, this command may not succeed in
    2889 correctly determining a file format. If it fails, retry by selecting the
    2890 correct format from the list. <o:p></o:p></span></p>
     3173correctly determining a file format. If it fails, retry by selecting the correct
     3174format from the list. <o:p></o:p></span></p>
    28913175
    28923176<p class=MsoNormal style='margin-left:.9in'><i><span style='mso-fareast-font-family:
    28933177"Times New Roman"'>other supported formats</span></i><span style='mso-fareast-font-family:
    2894 "Times New Roman"'>: Bruker .RAW; FullProf .dat; Panalytical .xrdml;
    2895 Comma-separated .csv; Rigaku .ras &amp; .txt <o:p></o:p></span></p>
     3178"Times New Roman"'>: <span class=GramE>Bruker .RAW</span>; <span class=SpellE>FullProf</span>
     3179.<span class=SpellE>dat</span>; <span class=SpellE>Panalytical</span> .<span
     3180class=SpellE>xrdml</span>; Comma-separated .csv; Rigaku .<span class=SpellE>ras</span>
     3181&amp; .txt <o:p></o:p></span></p>
    28963182
    28973183<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
     
    29033189
    29043190<p class=MsoNormal style='margin-left:.7in'><span style='mso-fareast-font-family:
    2905 "Times New Roman"'>Note that there are also three separate &quot;special&quot;
    2906 import items, as documented below: <o:p></o:p></span></p>
     3191"Times New Roman"'>Note that there are also three separate &quot;special&quot; import
     3192items, as documented below: <o:p></o:p></span></p>
    29073193
    29083194<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    29133199it using a set of instrument parameters that are read in from a file or one of
    29143200the default sets provided when Cancel is pressed at the prompt to select a
    2915 file. The user is able to specify the data range and step size. One or more
    2916 crystalline phases must also be provided to perform a crystallographic
    2917 simulation. When the &quot;Refine&quot; menu command is initially used, the
    2918 intensities are computed from these phases and the &quot;observed&quot; intensity
    2919 values are set from these computed values, with superimposed &quot;random&quot;
    2920 noise added (increase the scale factor to minimize this, if desired). Further
    2921 refinements can then be used to fit to these simulated data. To reset the
    2922 &quot;observed&quot; intensity values back to zero, to recompute them, use the
    2923 &quot;Edit range&quot; button on the &quot;PWDR&quot; tree item that is created
    2924 by this option. </span></p>
     3201file. The user <span class=GramE>is able to</span> specify the data range and
     3202step size. One or more crystalline phases must also be provided to perform a
     3203crystallographic simulation. When the &quot;Refine&quot; menu command is
     3204initially used, the intensities are computed from these phases and the
     3205&quot;observed&quot; intensity values are set from these computed values, with
     3206superimposed &quot;random&quot; noise added (increase the scale factor to
     3207minimize this, if desired). Further refinements can then be used to fit to
     3208these simulated data. To reset the &quot;observed&quot; intensity values back
     3209to zero, to recompute them, use the &quot;Edit range&quot; button on the
     3210&quot;PWDR&quot; tree item that is created by this option. </span></p>
    29253211
    29263212<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    29313217files as they are added to a directory. The file extension must determine the
    29323218importer that will be used and a filter pattern is specified to determine which
    2933 files will be read (e.g. use &quot;</span><tt><span style='font-size:10.0pt'>*June23*.fxye</span></tt><span
     3219files will be read (e.g. use &quot;</span><tt><span style='font-size:10.0pt'>*June23<span
     3220class=GramE>*.<span class=SpellE>fxye</span></span></span></tt><span
    29343221style='mso-fareast-font-family:"Times New Roman"'>&quot; so that only files
    29353222that contain the string &quot;June23&quot; will be read. </span></p>
    29363223
    29373224<p class=MsoNormal style='margin-left:.9in'><a name=FPA><span style='mso-fareast-font-family:
    2938 "Times New Roman"'>Fit Instr. profile from fundamental parms... </span></a></p>
     3225"Times New Roman"'>Fit Instr. profile from fundamental </span></a><span
     3226class=SpellE><span style='mso-bookmark:FPA'><span style='mso-fareast-font-family:
     3227"Times New Roman"'>parms</span></span></span><span style='mso-bookmark:FPA'><span
     3228style='mso-fareast-font-family:"Times New Roman"'>... </span></span></p>
    29393229
    29403230<span style='mso-bookmark:FPA'></span>
     
    29443234set of fundamental parameters that describe a constant wavelength (most likely
    29453235Bragg-Brentano) powder diffraction instrument. The user must first specify the
    2946 data range to be used and then a set of FP (fundamental parameter) values. The
    2947 FP values and a source spectrum can be supplied using a nomenclature similar to
    2948 Topas (described further below). They will then be converted to the SI units
    2949 and parameter names used in the NIST FPA code. Alternately a file can be
    2950 supplied with the parameter values used directly in that program. With this
    2951 input, a series of peaks are computed across the specified data range and the <a
     3236data range to be used and then a set of <span class=GramE>FP</span>
     3237(fundamental parameter) values. The FP values and a source spectrum can be
     3238supplied using a nomenclature <span class=GramE>similar to</span> <span
     3239class=SpellE>Topas</span> (described further below). They will then be
     3240converted to the SI units and parameter names used in the NIST FPA code.
     3241Alternately a file can be supplied with the parameter values used directly in
     3242that program. With this input, a series of peaks are computed across the
     3243specified data range and the <a
    29523244href="gsasII-pwdr.html#PWDR_Instrument_Parameters">Instrumental Parameters</a>
    29533245that determine the instrumental profile (U, V, W, X, Y and SH/L) are determined
     
    29563248
    29573249<p class=MsoNormal align=center style='text-align:center'><a name=FPAinput><b><span
    2958 style='mso-fareast-font-family:"Times New Roman"'>Description of the
    2959 Topas-style fundamental parameters used as FPA input for GSAS-II</span></b></a><span
     3250style='mso-fareast-font-family:"Times New Roman"'>Description of the </span></b></a><span
     3251class=SpellE><span style='mso-bookmark:FPAinput'><b><span style='mso-fareast-font-family:
     3252"Times New Roman"'>Topas</span></b></span></span><span style='mso-bookmark:
     3253FPAinput'><b><span style='mso-fareast-font-family:"Times New Roman"'>-style
     3254fundamental parameters used as FPA input for GSAS-II</span></b></span><span
    29603255style='mso-bookmark:FPAinput'></span><span style='mso-fareast-font-family:"Times New Roman"'>
    29613256<o:p></o:p></span></p>
     
    30213316  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    30223317  padding:0in 5.4pt 0in 5.4pt'>
    3023   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3024   minor-latin'>soller_angle<o:p></o:p></span></p>
     3318  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3319  mso-bidi-theme-font:minor-latin'>soller_angle</span></span><span
     3320  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    30253321  </td>
    30263322  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    30363332  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    30373333  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3038   minor-latin'>Angular limit for divergence in equatorial plane as limited by
    3039   Soller collimator(s)<o:p></o:p></span></p>
     3334  minor-latin'>Angular limit for divergence in equatorial plane as limited by <span
     3335  class=SpellE>Soller</span> collimator(s)<o:p></o:p></span></p>
    30403336  </td>
    30413337 </tr>
     
    30673363  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    30683364  padding:0in 5.4pt 0in 5.4pt'>
    3069   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3070   minor-latin'>filament_length<o:p></o:p></span></p>
     3365  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3366  mso-bidi-theme-font:minor-latin'>filament_length</span></span><span
     3367  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    30713368  </td>
    30723369  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    30903387  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    30913388  padding:0in 5.4pt 0in 5.4pt'>
    3092   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3093   minor-latin'>sample_length<o:p></o:p></span></p>
     3389  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3390  mso-bidi-theme-font:minor-latin'>sample_length</span></span><span
     3391  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    30943392  </td>
    30953393  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    31053403  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    31063404  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3107   minor-latin'>Illuminated sample length in axial direction. <span class=grame><span
    3108   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Typically</span></span>
    3109   the same as filament_length.<o:p></o:p></span></p>
     3405  minor-latin'>Illuminated sample length in axial direction. <span class=GramE>Typically</span>
     3406  the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p>
    31103407  </td>
    31113408 </tr>
     
    31143411  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    31153412  padding:0in 5.4pt 0in 5.4pt'>
    3116   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3117   minor-latin'>receiving_slit_length<o:p></o:p></span></p>
     3413  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3414  mso-bidi-theme-font:minor-latin'>receiving_slit_length</span></span><span
     3415  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    31183416  </td>
    31193417  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    31303428  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    31313429  minor-latin'>Length of the receiving slit in axial direction. <span
    3132   class=grame><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3133   minor-latin'>Typically</span></span> the same as filament_length.<o:p></o:p></span></p>
     3430  class=GramE>Typically</span> the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p>
    31343431  </td>
    31353432 </tr>
     
    31383435  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    31393436  padding:0in 5.4pt 0in 5.4pt'>
    3140   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3141   minor-latin'>LAC_cm<o:p></o:p></span></p>
     3437  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3438  mso-bidi-theme-font:minor-latin'>LAC_cm</span></span><span style='mso-bidi-font-family:
     3439  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    31423440  </td>
    31433441  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    31453443  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
    31463444  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    3147   <p class=MsoNormal><span class=grame><span style='mso-bidi-font-family:Calibri;
     3445  <p class=MsoNormal><span class=GramE><span style='mso-bidi-font-family:Calibri;
    31483446  mso-bidi-theme-font:minor-latin'>cm<sup>-1</sup></span></span><span
    31493447  style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     
    31623460  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    31633461  padding:0in 5.4pt 0in 5.4pt'>
    3164   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3165   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>sample_thickness</span><span
    3166   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3462  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3463  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3464  color:black'>sample_thickness</span></span><span style='mso-bidi-font-family:
     3465  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    31673466  </td>
    31683467  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    31863485  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    31873486  padding:0in 5.4pt 0in 5.4pt'>
    3188   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3189   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>convolution_steps</span><span
    3190   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3487  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3488  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3489  color:black'>convolution_steps</span></span><span style='mso-bidi-font-family:
     3490  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    31913491  </td>
    31923492  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    32113511  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    32123512  padding:0in 5.4pt 0in 5.4pt'>
    3213   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3214   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>source_width</span><span
    3215   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3513  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3514  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3515  color:black'>source_width</span></span><span style='mso-bidi-font-family:
     3516  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    32163517  </td>
    32173518  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    32353536  padding:0in 5.4pt 0in 5.4pt'>
    32363537  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3237   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_L-tail</span><span
    3238   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3538  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3539  class=SpellE>tails_L</span>-tail</span><span style='mso-bidi-font-family:
     3540  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    32393541  </td>
    32403542  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    32503552  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    32513553  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3252   minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as
    3253   a projection in the axial direction and measured in the positive two-theta
    3254   direction.<o:p></o:p></span></p>
     3554  minor-latin'>Width for x-ray intensity occurring beyond the <span
     3555  class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and
     3556  measured in the positive two-theta direction.<o:p></o:p></span></p>
    32553557  </td>
    32563558 </tr>
     
    32603562  padding:0in 5.4pt 0in 5.4pt'>
    32613563  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3262   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_R-tail</span><span
    3263   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3564  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3565  class=SpellE>tails_R</span>-tail</span><span style='mso-bidi-font-family:
     3566  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    32643567  </td>
    32653568  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    32753578  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    32763579  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3277   minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as
    3278   a projection in the axial direction and measured in the negative two-theta
    3279   direction. <o:p></o:p></span></p>
     3580  minor-latin'>Width for x-ray intensity occurring beyond the <span
     3581  class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and
     3582  measured in the negative two-theta direction. <o:p></o:p></span></p>
    32803583  </td>
    32813584 </tr>
     
    32853588  padding:0in 5.4pt 0in 5.4pt'>
    32863589  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3287   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_rel-I</span><span
    3288   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3590  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span
     3591  class=SpellE>tails_rel</span>-I</span><span style='mso-bidi-font-family:Calibri;
     3592  mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    32893593  </td>
    32903594  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33173621  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33183622  padding:0in 5.4pt 0in 5.4pt'>
    3319   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3320   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>receiving_slit_width<o:p></o:p></span></p>
     3623  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3624  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3625  color:black'>receiving_slit_width</span></span><span style='mso-fareast-font-family:
     3626  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3627  color:black'><o:p></o:p></span></p>
    33213628  </td>
    33223629  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    33693676  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>)
    33703677  range in equatorial plane that the entire Si PSD subtends (<i>not implemented
    3371   in Topas</i>)</span><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3372   minor-latin'><o:p></o:p></span></p>
     3678  in <span class=SpellE>Topas</span></i>)</span><span style='mso-bidi-font-family:
     3679  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    33733680  </td>
    33743681 </tr>
     
    33863693  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    33873694  padding:0in 5.4pt 0in 5.4pt'>
    3388   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3389   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>src_mono_mm<o:p></o:p></span></p>
     3695  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3696  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3697  color:black'>src_mono_mm</span></span><span style='mso-fareast-font-family:
     3698  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3699  color:black'><o:p></o:p></span></p>
    33903700  </td>
    33913701  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34093719  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34103720  padding:0in 5.4pt 0in 5.4pt'>
    3411   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3412   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>focus_mono_mm<o:p></o:p></span></p>
     3721  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3722  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3723  color:black'>focus_mono_mm</span></span><span style='mso-fareast-font-family:
     3724  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3725  color:black'><o:p></o:p></span></p>
    34133726  </td>
    34143727  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34363749  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34373750  padding:0in 5.4pt 0in 5.4pt'>
    3438   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3439   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_mistune<o:p></o:p></span></p>
     3751  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3752  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3753  color:black'>passband_mistune</span></span><span style='mso-fareast-font-family:
     3754  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3755  color:black'><o:p></o:p></span></p>
    34403756  </td>
    34413757  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34613777  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34623778  padding:0in 5.4pt 0in 5.4pt'>
    3463   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3464   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_src_proj_mn<o:p></o:p></span></p>
     3779  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3780  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3781  color:black'>mono_src_proj_mn</span></span><span style='mso-fareast-font-family:
     3782  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3783  color:black'><o:p></o:p></span></p>
    34653784  </td>
    34663785  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    34683787  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
    34693788  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
    3470   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3471   minor-latin'>μm (micron)<o:p></o:p></span></p>
     3789  <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri;
     3790  mso-bidi-theme-font:minor-latin'>μm</span></span><span style='mso-bidi-font-family:
     3791  Calibri;mso-bidi-theme-font:minor-latin'> (micron)<o:p></o:p></span></p>
    34723792  </td>
    34733793  <td width=354 valign=top style='width:265.6pt;border-top:none;border-left:
     
    34773797  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    34783798  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Bandwidth
    3479   setting for the monochromator as set by the projection width of the xray
    3480   source on the monochromator along beam direction and in the equatorial plane</span><span
    3481   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3799  setting for the monochromator as set by the projection width of the <span
     3800  class=SpellE>xray</span> source on the monochromator along beam direction and
     3801  in the equatorial plane</span><span style='mso-bidi-font-family:Calibri;
     3802  mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34823803  </td>
    34833804 </tr>
     
    34863807  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    34873808  padding:0in 5.4pt 0in 5.4pt'>
    3488   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3489   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_shoulder</span><span
    3490   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
     3809  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3810  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3811  color:black'>passband_shoulder</span></span><span style='mso-bidi-font-family:
     3812  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
    34913813  </td>
    34923814  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35133835  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    35143836  padding:0in 5.4pt 0in 5.4pt'>
    3515   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3516   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>two_theta_mono<o:p></o:p></span></p>
     3837  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3838  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3839  color:black'>two_theta_mono</span></span><span style='mso-fareast-font-family:
     3840  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3841  color:black'><o:p></o:p></span></p>
    35173842  </td>
    35183843  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35373862  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
    35383863  padding:0in 5.4pt 0in 5.4pt'>
    3539   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    3540   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_slit_attenuation<o:p></o:p></span></p>
     3864  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     3865  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3866  color:black'>mono_slit_attenuation</span></span><span style='mso-fareast-font-family:
     3867  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
     3868  color:black'><o:p></o:p></span></p>
    35413869  </td>
    35423870  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
     
    35663894style='mso-fareast-font-family:"Times New Roman"'>J. Res. of NIST</span></i><span
    35673895style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI:
    3568 10.6028/jres.120.014. If the incident beam monochomator model is used, please
    3569 also cite: M.H. Mendenhall, D. Black &amp; J.P. Cline (2019), <i>J. Appl.
    3570 Cryst.</i>, <b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p>
     389610.6028/jres.120.014. If the incident beam <span class=SpellE>monochomator</span>
     3897model is used, please also cite: M.H. Mendenhall, D. Black &amp; J.P. Cline
     3898(2019), <i>J. Appl. <span class=SpellE>Cryst</span>.</i>, <b>52</b>, p1087.
     3899DOI: 10.1107/S1600576719010951. </span></p>
    35713900
    35723901<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    35833912<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    35843913"Times New Roman"'>This reads squared structure factors (as F**2) and sig(F**2)
    3585 from a SHELX format .hkl file. The file names are found in a directory dialog;
    3586 you can change directories as needed. You must know the file contains structure
    3587 factors (as F**2) as the file itself has no internal indication of this. <o:p></o:p></span></p>
     3914from a SHELX format .<span class=SpellE>hkl</span> file. The file names are
     3915found in a directory dialog; you can change directories as needed. You must
     3916know the file contains structure factors (as F**2) as the file itself has no
     3917internal indication of this. <o:p></o:p></span></p>
    35883918
    35893919<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    35923922<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    35933923"Times New Roman"'>This reads structure factors (as F) and sig(F) from a SHELX
    3594 format .hkl file. The file names are found in a directory dialog; you can
    3595 change directories as needed. You must know the file contains structure factors
    3596 (as F values) as the file itself has no internal indication of this. <o:p></o:p></span></p>
     3924format .<span class=SpellE>hkl</span> file. The file names are found in a
     3925directory dialog; you can change directories as needed. You must know the file
     3926contains structure factors (as F values) as the file itself has no internal
     3927indication of this. <o:p></o:p></span></p>
    35973928
    35983929<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
     
    36003931
    36013932<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    3602 "Times New Roman"'>This reads structure factors (as F**2 or F) and sig(F**2 or
    3603 F) from a .CIF (or .cif) or .FCF (or .fcf) format file. The file names are
     3933"Times New Roman"'>This reads structure factors (as F**2 or F) and <span
     3934class=GramE>sig(</span>F**2 or F) from a .CIF (or .<span class=SpellE>cif</span>)
     3935or .FCF (or .<span class=SpellE>fcf</span>) format file. The file names are
    36043936found in a directory dialog; you can change directories as needed. The internal
    36053937structure of this file indicates in which form the structure factors are used. <o:p></o:p></span></p>
     
    36103942<p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family:
    36113943"Times New Roman"'>This attempts to read one data set from a file trying the
    3612 formats as described above. However, since it cannot be determined if SHELX
    3613 format .hkl contains F or F**2 values, do not use this command for those files.
    3614 On occasion, this command may not succeed in correctly determining a file
    3615 format. If it fails, retry by selecting the correct format from the list. <o:p></o:p></span></p>
     3944formats as described above. However, since it cannot be determined if SHELX <span
     3945class=GramE>format .<span class=SpellE>hkl</span></span> contains F or F**2
     3946values, do not use this command for those files. On occasion, this command may
     3947not succeed in correctly determining a file format. If it fails, retry by
     3948selecting the correct format from the list. <o:p></o:p></span></p>
    36163949
    36173950<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    36233956placed in the GSAS-II data tree as ‘SASD file name’. The data are in ‘QIE’ form
    36243957as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns. Data
    3625 may be preceded by comment records. Importers are for x-ray or neutron data with
    3626 q in </span><span style='font-family:"Calibri",sans-serif;mso-fareast-font-family:
    3627 "Times New Roman";mso-bidi-font-family:Calibri'>Å</span><sup><span
    3628 style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span
     3958may be preceded by comment records. Importers are for x-ray or neutron data
     3959with q in </span><span style='font-family:"Calibri",sans-serif;mso-fareast-font-family:
     3960"Times New Roman"'>Å</span><sup><span style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span
    36293961style='mso-fareast-font-family:"Times New Roman"'> or nm<sup>-1</sup>; data
    36303962will be stored in </span><span style='font-family:"Calibri",sans-serif;
    3631 mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:Calibri'>Å</span><sup><span
    3632 style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span
    3633 style='mso-fareast-font-family:"Times New Roman"'>. The data type is either ‘LXC’
    3634 or ‘LNC’<o:p></o:p></span></p>
     3963mso-fareast-font-family:"Times New Roman"'>Å</span><sup><span style='mso-fareast-font-family:
     3964"Times New Roman"'>-1</span></sup><span style='mso-fareast-font-family:"Times New Roman"'>.
     3965The data type is either ‘LXC’ or ‘LNC’<o:p></o:p></span></p>
    36353966
    36363967<p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family:
     
    36383969
    36393970<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3640 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files. Results
    3641 are placed in the GSAS-II data tree as ‘REFD file name’. The data are in ‘QIE’
    3642 form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns.
    3643 Data may be preceded by comment records. The data type is either ‘RXC’ or ‘RNC’.<o:p></o:p></span></p>
     3971"Times New Roman"'>Reads x-ray or neutron reflectometry data from files.
     3972Results are placed in the GSAS-II data tree as ‘REFD file name’. The data are
     3973in ‘QIE’ form as q-stepped data of intensities and optional sig(I) as 3 (or) 2
     3974columns. Data may be preceded by comment records. The data type is either ‘RXC’
     3975or ‘RNC’.<o:p></o:p></span></p>
    36443976
    36453977<p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family:
     
    36553987mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
    36563988Symbol'>Q</span></span><span style='mso-fareast-font-family:"Times New Roman"'>
    3657 or d-spacing from .txt files. Results are placed in the GSAS-II data tree as ‘PKS
    3658 file name’. The data format consists of optional comments (each line starts
    3659 with ‘#’) followed by positions in a single column. If 1<sup>st</sup> position
     3989or d-spacing from .txt files. Results are placed in the GSAS-II data tree as
     3990‘PKS file name’. The data format consists of optional comments (each line
     3991starts with ‘#’) followed by positions in a single column. If 1<sup>st</sup> position
    36603992is larger than last, they are interpreted as d-spacings, otherwise as 2</span><span
    36613993style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
     
    36673999<ol start=5 type=1>
    36684000 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3669      mso-list:l3 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:
     4001     mso-list:l4 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:
    36704002     "Times New Roman"'>Export</span></b><span style='mso-fareast-font-family:
    36714003     "Times New Roman"'> Menu<o:p></o:p></span></li>
     
    36754007with information inside GSAS-II. These routines can be created and customized
    36764008easily. See the <a href="https://gsas-ii.readthedocs.io/en/latest/exports.html">GSAS-II
    3677 Export Modules section</a> of the <a href="#Programmers"><strong>Programmers
     4009Export Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong>
    36784010documentation</strong></a> for more information on this. Since it is easy to
    36794011support new formats, the documentation below may not list all supported
     
    36954027<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    36964028"Times New Roman"'>Phases can be exported in a variety of formats including a
    3697 simplified CIF file that contains only the unit cell, symmetry and coordinates.
    3698 <o:p></o:p></span></p>
     4029simplified CIF file that contains only the unit cell, <span class=GramE>symmetry</span>
     4030and coordinates. <o:p></o:p></span></p>
    36994031
    37004032<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    37194051"Times New Roman"'> <o:p></o:p></span></p>
    37204052
    3721 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    3722 "Times New Roman"'>This exports selected images as a portable networks graphics
    3723 format (PNG) file. Alternately, the image controls and masks can be written for
    3724 selected images. If strain analysis has been performed on images, the results
    3725 can also be exported here as a spreadsheet (.csv file). <o:p></o:p></span></p>
     4053<p class=MsoNormal style='margin-left:.9in'><span class=GramE><span
     4054style='mso-fareast-font-family:"Times New Roman"'>This exports</span></span><span
     4055style='mso-fareast-font-family:"Times New Roman"'> selected images as a
     4056portable networks graphics format (PNG) file. Alternately, the image controls
     4057and masks can be written for selected images. If strain analysis has been
     4058performed on images, the results can also be exported here as a spreadsheet
     4059(.csv file). <o:p></o:p></span></p>
    37264060
    37274061<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    37394073"Times New Roman"'>This allows peak lists from selected powder histograms to be
    37404074written to a simple text file. There will be a heading for each PWDR GSAS-II
    3741 tree item and columns of values for position, intensity, sigma and gamma
    3742 follow. <o:p></o:p></span></p>
     4075tree item and columns of values for position, intensity, <span class=GramE>sigma</span>
     4076and gamma follow. <o:p></o:p></span></p>
    37434077
    37444078<p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:
     
    37564090<p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family:
    37574091"Times New Roman"'>This allows computed PDFs peak lists from selected
    3758 histograms to be written as two simple text files, {name}.gr and {name}.sq,
    3759 containing g(r) and s(q), respectively as 2 columns of data; a header on each
    3760 indicated the source file name and the column headings. The file name comes
    3761 from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>
     4092histograms to be written as two simple text files, {name}.gr and {name<span
     4093class=GramE>}.sq</span>, containing g(r) and s(q), respectively as 2 columns of
     4094data; a header on each indicated the source file name and the column headings.
     4095The file name comes from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>
    37624096
    37634097<div class=MsoNormal align=center style='text-align:center'><span
     
    37834117"Times New Roman"'>This window provides a place for you to enter whatever text
    37844118commentary you wish. Each time you enter this window, a date/time entry is
    3785 provided for you. A possibly useful technique is to select a portion of the
    3786 project.lst file after a refinement completes (it will contain refinement
    3787 results with residuals, new values &amp; esds) and paste it into this Notebook
    3788 window so it becomes a part of your project file.</span> </p>
     4119provided for you. A possibly useful technique is to select a portion of the <span
     4120class=SpellE>project.lst</span> file after a refinement completes (it will
     4121contain refinement results with residuals, new values &amp; <span class=SpellE>esds</span>)
     4122and paste it into this Notebook window so it becomes a part of your project
     4123file.</span> </p>
    37894124
    37904125<h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What
    37914126can I do here?</span></h5>
    37924127
    3793 <p style='margin-left:1.0in'>Use the notebook to keep track of information
    3794 related to how you use GSAS-II. </p>
     4128<p style='margin-left:1.0in'>Use the notebook to keep track of information related
     4129to how you use GSAS-II. </p>
    37954130
    37964131<h4 style='margin-left:.25in'><a name=Controls><span style='mso-fareast-font-family:
     
    38204155
    38214156<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3822 margin-left:1.0in;text-indent:-.25in;mso-list:l9 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4157margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    38234158style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    38244159mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
     
    38334168
    38344169<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3835 margin-left:1.0in;text-indent:-.25in;mso-list:l9 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4170margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    38364171style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    38374172mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    38384173style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    38394174</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>analytic
    3840 Jacobian: This uses a numpy-provided <i>leastsq</i> minimizer, which not
    3841 applicable for problem with a large number of histograms as it requires much
     4175Jacobian: This uses a <span class=SpellE>numpy</span>-provided <span
     4176class=SpellE><i>leastsq</i></span> minimizer, which not applicable for problem
     4177with <span class=GramE>a large number of</span> histograms as it requires much
    38424178more memory than the Hessian routines. This because it creates a Jacobian
    38434179matrix that is shaped N x M (N parameters x M observations) while the Hessian
     
    38454181
    38464182<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3847 margin-left:1.0in;text-indent:-.25in;mso-list:l9 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4183margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    38484184style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    38494185mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    38504186style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    38514187</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>numeric:
    3852 This also uses the numpy <i>leastsq</i> minimizer, and is also not applicable
    3853 for larger problems. Unlike, the &quot;analytic Jacobian&quot;, numerical
    3854 derivatives are computed rather than use the analytical derivatives that are
    3855 coded directly into GSAS-II. This will be slower than the analytical
    3856 derivatives and will is often less accurate which results in slower
    3857 convergence. <i>It is typically used for code development to check the accuracy
    3858 of the analytical derivative formulations. </i><o:p></o:p></span></p>
     4188This also uses the <span class=SpellE>numpy</span> <span class=SpellE><i>leastsq</i></span>
     4189<span class=GramE>minimizer, and</span> is also not applicable for larger
     4190problems. Unlike, the &quot;analytic Jacobian&quot;, numerical derivatives are
     4191computed rather than use the analytical derivatives that are coded directly
     4192into GSAS-II. This will be slower than the analytical derivatives and will is
     4193often less accurate which results in slower convergence. <i>It is typically
     4194used for code development to check the accuracy of the analytical derivative
     4195formulations. </i><o:p></o:p></span></p>
    38594196
    38604197<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3861 margin-left:1.0in;text-indent:-.25in;mso-list:l9 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
     4198margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span
    38624199style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    38634200mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
     
    38714208<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    38724209"Times New Roman"'>Note that the Jacobian refinement tools are the Fortran
    3873 MINPACK <i>lmdif</i> and <i>lmder</i> algorithms wrapped in python as provided
    3874 in the Scipy package. The Hessian routines were developed for GSAS-II based on
    3875 routines in numpy and scipy and using the material in Numerical Recipes (Press,
    3876 Flannery, Teulosky &amp; Vetterling) for the Levenberg-Marquardt. The purpose
    3877 is to minimize the sum of the squares of M nonlinear functions in N variables
    3878 by a modification of the Levenberg-Marquardt algorithm. The lmdif and lmder
    3879 routines were written by Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More
    3880 (Argonne National Laboratory, 1980). <o:p></o:p></span></p>
     4210MINPACK <span class=SpellE><i>lmdif</i></span> and <span class=SpellE><i>lmder</i></span>
     4211algorithms wrapped in python as provided in the <span class=SpellE>Scipy</span>
     4212package. The Hessian routines were developed for GSAS-II based on routines in <span
     4213class=SpellE>numpy</span> and <span class=SpellE>scipy</span> and using the
     4214material in Numerical Recipes (Press, Flannery, <span class=SpellE>Teulosky</span>
     4215&amp; <span class=SpellE>Vetterling</span>) for the Levenberg-Marquardt. The
     4216purpose is to minimize the sum of the squares of M nonlinear functions in N
     4217variables by a modification of the Levenberg-Marquardt algorithm. The <span
     4218class=SpellE>lmdif</span> and <span class=SpellE>lmder</span> routines were
     4219written by Burton S. <span class=SpellE>Garbow</span>, Kenneth E. <span
     4220class=SpellE>Hillstrom</span>, Jorge J. More (Argonne National Laboratory,
     42211980). <o:p></o:p></span></p>
    38814222
    38824223<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
    3883 "Times New Roman"'>Min delta-M/M</span></b><span style='mso-fareast-font-family:
    3884 "Times New Roman"'> <o:p></o:p></span></p>
     4224"Times New Roman"'>Min <span class=GramE>delta-M</span>/M</span></b><span
     4225style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    38854226
    38864227<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    38874228"Times New Roman"'>A refinement will stop when the change in the minimization
    3888 function (M=Σ[w(Io-Ic)<sup>2</sup>]) is less than this value. The allowed range
    3889 is 10<sup>-9</sup> to 1.0, with a default of 0.001. A value of 1.0 stops the
    3890 refinement after a single cycle. Values less than 10<sup>-4</sup> cause
    3891 refinements to continue even if there is no meaningful improvement. <o:p></o:p></span></p>
     4229function (M=Σ[w(Io-<span class=SpellE>Ic</span>)<sup>2</sup>]) is less than
     4230this value. The allowed range is 10<sup>-9</sup> to 1.0, with a default of
     42310.001. A value of 1.0 stops the refinement after a single cycle. Values less
     4232than 10<sup>-4</sup> cause refinements to continue even if there is no
     4233meaningful improvement. <o:p></o:p></span></p>
    38924234
    38934235<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    39084250weight of 1+λ is applied to the diagonal elements of the Hessian. When λ is
    39094251large, this down-weights the significance of the off-diagonal terms in the
    3910 Hessian. Thus, when λ is large, the refinement is effectively one of
    3911 steepest-descents, where correlation between variables is ignored. Note that
    3912 steepest-descents minimization is typically slow and may not always find the
    3913 local minimum. This is only used when with the &quot;analytical Hessian&quot;
    3914 minimizer is selected. <o:p></o:p></span></p>
     4252Hessian. Thus, when λ is large, the refinement is effectively one of <span
     4253class=GramE>steepest-descents</span>, where correlation between variables is
     4254ignored. Note that steepest-descents minimization is typically slow and may not
     4255always find the local minimum. This is only used when with the &quot;analytical
     4256Hessian&quot; minimizer is selected. <o:p></o:p></span></p>
    39154257
    39164258<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    39384280
    39394281<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
    3940 "Times New Roman"'>Min obs/sig</span></b><span style='mso-fareast-font-family:
    3941 "Times New Roman"'> <o:p></o:p></span></p>
     4282"Times New Roman"'>Min <span class=SpellE>obs</span>/sig</span></b><span
     4283style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    39424284
    39434285<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    39594301<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    39604302"Times New Roman"'>Removes reflections that are very poorly fit. Should be used
    3961 only with extreme care, since poorly-fit reflections could be an indication
    3962 that the structure is wrong. <o:p></o:p></span></p>
     4303only with extreme care, since <span class=GramE>poorly-fit</span> reflections
     4304could be an indication that the structure is wrong. <o:p></o:p></span></p>
    39634305
    39644306<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    39834325performed. If no datasets are selected here, then all histograms linked to
    39844326phases in the project and that are flagged as &quot;used&quot; are included in
    3985 one potentially large (combined) refinement. However, if any number of histograms
    3986 are selected here, then a sequential refinement is performed, where a fit is
    3987 made to the structural model(s) fitting each selected histogram in turn. Only
    3988 the first item below is shown in &quot;normal&quot; mode. </i></p>
     4327one potentially large (combined) refinement. However, if any number of
     4328histograms are selected here, then a sequential refinement is performed, where
     4329a fit is made to the structural model(s) fitting each selected histogram in
     4330turn. Only the first item below is shown in &quot;normal&quot; mode. </i></p>
    39894331
    39904332<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    40054347
    40064348<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4007 "Times New Roman"'>Normally, in a sequential histograms are fit in the order
    4008 they are in the data tree (which can be reordered by dragging tree items), but
    4009 when this option is selected, the sequential fit is performed with the last
    4010 tree entry first. <o:p></o:p></span></p>
     4349"Times New Roman"'>Normally, in <span class=GramE>a sequential histograms</span>
     4350are fit in the order they are in the data tree (which can be reordered by
     4351dragging tree items), but when this option is selected, the sequential fit is
     4352performed with the last tree entry first. <o:p></o:p></span></p>
    40114353
    40124354<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    40194361for each refinement will be the results from fitting the previous. This works
    40204362well for parametric experiments where parameters such as the lattice parameters
    4021 change gradually over the course of successive measurements. This option is
    4022 usually used only for the initial refinement after a sequential fit is started
    4023 and the setting is reset once that refinement is completed. For subsequent
    4024 refinements, it is usually better to start with the results from the previous
    4025 fit. <o:p></o:p></span></p>
     4363change gradually over the course of successive measurements. This option is usually
     4364used only for the initial refinement after a sequential fit is started and the
     4365setting is reset once that refinement is completed. For subsequent refinements,
     4366it is usually better to start with the results from the previous fit. <o:p></o:p></span></p>
    40264367
    40274368<p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family:
     
    40684409
    40694410<p style='margin-left:1.0in'>Move the mouse cursor across the plot. If on a
    4070 diagonal cell, the parameter name, value and esd is shown both as a tool tip
    4071 and in the right-hand portion of the status bar. If the cursor is off the
    4072 diagonal, the two parameter names and their covariance are shown in the tool
    4073 tip and the status bar. </p>
     4411diagonal cell, the parameter name, value and <span class=SpellE>esd</span> is
     4412shown both as a tool tip and in the right-hand portion of the status bar. If
     4413the cursor is off the diagonal, the two parameter names and their covariance
     4414are shown in the tool tip and the status bar. </p>
    40744415
    40754416<p style='margin-left:1.0in'>Use the Zoom and Pan buttons to focus on some
     
    40784419<p style='margin-left:1.0in'>Press ‘s’ – A color scheme selection dialog is
    40794420shown. Select a color scheme and press OK, the new color scheme will be
    4080 plotted. The default is ‘RdYlGn’. </p>
     4421plotted. The default is ‘<span class=SpellE>RdYlGn</span>’. </p>
    40814422
    40824423<p style='margin-left:1.0in'>Press ‘p’ – Saves the covariance values in a text
     
    40884429<span style='mso-bookmark:Constraints'></span>
    40894430
    4090 <p class=MsoNormal style='margin-left:.5in'>This window shows the constraints
    4091 to be used in a refinement. Constraints are divided with a tab for each type:
    4092 Phase, Histogram/Phase, Histogram, Global and Sym-Generated. Note that the
    4093 standard parameters in GSAS-II are divided into three classes and appear
    4094 respectively on the Phase, Histogram and Histogram/Phase tabs: </p>
     4431<p class=MsoNormal style='margin-left:.5in'>This window shows the constraints to
     4432be used in a refinement. Constraints are divided with a tab for each type:
     4433Phase, Histogram/Phase, Histogram, Global and <span class=SpellE>Sym</span>-Generated.
     4434Note that the standard parameters in GSAS-II are divided into three classes and
     4435appear respectively on the Phase, Histogram and Histogram/Phase tabs: </p>
    40954436
    40964437<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4097 margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
     4438margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
    40984439style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    40994440mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    41004441style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41014442</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those
    4102 pertaining to quantities in each phase (naming pattern &quot;</span><tt><i><span
    4103 style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>::<i>name</i></span></tt><span
    4104 style='mso-fareast-font-family:"Times New Roman"'>&quot;); examples include
    4105 atom coordinates, thermal motion and site fraction parameters; <o:p></o:p></span></p>
     4443pertaining to quantities in each phase (naming pattern &quot;</span><span
     4444class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span
     4445style='font-size:10.0pt'>::</span></tt></span><tt><i><span style='font-size:
     444610.0pt'>name</span></i></tt><span style='mso-fareast-font-family:"Times New Roman"'>&quot;);
     4447examples include atom coordinates, thermal motion and site fraction parameters;
     4448<o:p></o:p></span></p>
    41064449
    41074450<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4108 margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
     4451margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
    41094452style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    41104453mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    41114454style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41124455</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those
    4113 pertaining to quantities in each histogram (naming pattern &quot;:</span><tt><i><span
    4114 style='font-size:10.0pt'>h</span></i></tt><tt><span style='font-size:10.0pt'>:<i>name</i></span></tt><span
    4115 style='mso-fareast-font-family:"Times New Roman"'>&quot;); such parameters are
    4116 those that depend only on the data set the scale factor and profile
    4117 coefficients (e.g. U, V, W, X and Y); <o:p></o:p></span></p>
     4456pertaining to quantities in each histogram (naming pattern &quot;:</span><span
     4457class=SpellE><tt><i><span style='font-size:10.0pt'>h</span></i></tt><tt><span
     4458style='font-size:10.0pt'>:<i>name</i></span></tt></span><span style='mso-fareast-font-family:
     4459"Times New Roman"'>&quot;); such parameters are those that depend only on the
     4460data set the scale factor and profile coefficients (<span class=GramE>e.g.</span>
     4461U, V, W, X and Y); <o:p></o:p></span></p>
    41184462
    41194463<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4120 margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
     4464margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span
    41214465style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    41224466mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    41234467style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    41244468</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>and
    4125 those pertaining to quanitities defined for each histogram in each phase
    4126 (naming pattern &quot;</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span
    4127 style='font-size:10.0pt'>:<i>h</i>:<i>name</i></span></tt><span
     4469those pertaining to <span class=SpellE>quanitities</span> defined for each
     4470histogram in each phase (naming pattern &quot;</span><tt><i><span
     4471style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>:<i>h</i>:<i>name</i></span></tt><span
    41284472style='mso-fareast-font-family:"Times New Roman"'>&quot;); these parameters are
    41294473quantities that can be dependent on both the phase properties and the sample or
    41304474dataset used for the measurement. Examples include phase fractions and
    4131 sample-broadening coefficients such as microstrain and crystallite size. <o:p></o:p></span></p>
     4475sample-broadening coefficients such as <span class=SpellE>microstrain</span>
     4476and crystallite size. <o:p></o:p></span></p>
    41324477
    41334478<p class=MsoNormal style='margin-left:.5in'>The following types of constraints
     
    41414486"Times New Roman"'>Use this to prevent a parameter from being refined. Most
    41424487valuable when refinement of a parameter is selected in a group for refinement
    4143 (such as x, y &amp; z for an atom or unit cell parameters). For example of the
    4144 use of this, if the space group for a phase has a polar axis (e.g. the <i>b</i>-axis
    4145 in P2<sub>1</sub>), then origin with respect to <i>b</i> is arbitrary and it is
    4146 not possible to refine the y coordinates for all atoms. Place a Hold on any one
    4147 y coordinate to keep the structure from drifting up or down the y-axis during
    4148 refinement. <o:p></o:p></span></p>
     4488(such as x, y &amp; z for an atom or unit cell parameters). For <span
     4489class=GramE>example</span> of the use of this, if the space group for a phase
     4490has a polar axis (e.g. the <i>b</i>-axis in P2<sub>1</sub>), then origin with
     4491respect to <i>b</i> is arbitrary and it is not possible to refine the y
     4492coordinates for all atoms. Place a Hold on any one y coordinate to keep the
     4493structure from drifting up or down the y-axis during refinement. <o:p></o:p></span></p>
    41494494
    41504495<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    41564501a specified ratio (except for atom coordinates, where the ratios are specified
    41574502for the applied shifts, not the actual coordinate values) Examples for typical
    4158 use are sets of atoms that should be constrained to have the same displacement
    4159 paramaters (aka thermal motion,Uiso, etc.) or sets of profile coefficients
     4503use are sets of atoms that should be constrained to have the same displacement <span
     4504class=SpellE>paramaters</span> (aka thermal <span class=SpellE><span
     4505class=GramE>motion,Uiso</span></span>, etc.) or sets of profile coefficients
    41604506U,V,W across multiple data sets. Note that the first selected parameter is
    4161 treated as independent and the remainder are &quot;slaved&quot; to that
    4162 parameter as &quot;dependent parameters.&quot; All parameters in an equivalence
    4163 must be varied. If any parameter is not varied or is given a &quot;hold,&quot;
    4164 a warning is displayed and none of the parameters are refined. <o:p></o:p></span></p>
     4507treated as <span class=GramE>independent</span> and the remainder are
     4508&quot;slaved&quot; to that parameter as &quot;dependent parameters.&quot; All
     4509parameters in an equivalence must be varied. If any parameter is not varied or
     4510is given a &quot;hold,&quot; a warning is displayed and none of the parameters
     4511are refined. <o:p></o:p></span></p>
    41654512
    41664513<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    41734520for this is to specify the sum of occupancies for atoms sharing a site have a
    41744521sum fixed to unity or so that the sum of occupancies for an atom type that is
    4175 occurs on several sites is fixed to match a compsition-determined value. Note
    4176 that all parameters in the equation are considered as &quot;dependent
    4177 parameters.&quot; If a parameter in a constraint equation is held or is not
    4178 varied, that parameter is removed from the equation (the sum value is modified
    4179 accordingly). If no parameters remain the equation is ignored. <o:p></o:p></span></p>
     4522occurs on several sites is fixed to match a <span class=SpellE>compsition</span>-determined
     4523value. Note that all parameters in the equation are considered as
     4524&quot;dependent parameters.&quot; If a parameter in a constraint equation is
     4525held or is not varied, that parameter is removed from the equation (the sum
     4526value is modified accordingly). If no parameters remain the equation is
     4527ignored. <o:p></o:p></span></p>
    41804528
    41814529<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    41844532
    41854533<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    4186 "Times New Roman"'>appear similar to constraint equations in that they define a
    4187 set of parameters and multipliers, but rather than specifying a value for the
    4188 expression, a new parameter is assigned to that sum and these constraints have
    4189 a very different function. This replaces a degree of freedom from the original
    4190 variables with a new one that modifies the parameters where the shift is
    4191 applied according to the ratio specified in the expression. This can be used to
    4192 create new parameters that redefine the relationships between items such as
    4193 coordinates or magnetic moments. The new parameter may optionally be named by
    4194 the user. The new var expression creates a new global parameter, where that new
    4195 parameter is independent, while all the parameters in the expression are considered
    4196 as dependent. The settings of the refine flags for the dependent parameters is
    4197 not used. Only if the new var parameter is marked as refine then it will be
    4198 refined. However, if any dependent variable is set as &quot;hold,&quot; the new
    4199 var parameter will not be refined. <o:p></o:p></span></p>
     4534"Times New Roman"'>appear <span class=GramE>similar to</span> constraint
     4535equations in that they define a set of parameters and multipliers, but rather
     4536than specifying a value for the expression, a new parameter is assigned to that
     4537sum and these constraints have a very different function. This replaces a
     4538degree of freedom from the original variables with a new one that modifies the
     4539parameters where the shift is applied according to the ratio specified in the
     4540expression. This can be used to create new parameters that redefine the
     4541relationships between items such as coordinates or magnetic moments. The new
     4542parameter may optionally be named by the user. The new var expression creates a
     4543new global parameter, where that new parameter is independent, while all the
     4544parameters in the expression are considered as dependent. The settings of the
     4545refine flags for the dependent parameters is not used. Only if the new var
     4546parameter is marked as refine then it will be refined. However, if any
     4547dependent variable is set as &quot;hold,&quot; the new var parameter will not
     4548be refined. <o:p></o:p></span></p>
    42004549
    42014550<p class=MsoNormal style='margin-left:.5in'>Note that when new var and
    42024551constraint equation constraints are defined, they create new global parameters.
    4203 Constraints on these will be rare, but can be managed on the Globals tab.
    4204 Finally, some constraints are defined automatically based on restrictions
    4205 determined by space group symmetry. These constraints can be seen, but not
    4206 changed, using the Sym-Generated tab. Other constraints (holds) will be created
    4207 when rigid bodies are specified. </p>
     4552Constraints on these will be rare, but can be managed on the <span
     4553class=SpellE>Globals</span> tab. Finally, some constraints are defined
     4554automatically based on restrictions determined by space group symmetry. These
     4555constraints can be seen, but not changed, using the <span class=SpellE>Sym</span>-Generated
     4556tab. Other constraints (holds) will be created when rigid bodies are specified.
     4557</p>
    42084558
    42094559<h5 style='margin-left:.5in'>What can I do here?</h5>
    42104560
    42114561<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4212 margin-left:1.25in;text-indent:-.25in;mso-list:l6 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
     4562margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
    42134563style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    42144564style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    42174567
    42184568<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4219 margin-left:1.25in;text-indent:-.25in;mso-list:l6 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
     4569margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span
    42204570style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    42214571style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    42244574
    42254575<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4226 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4576margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42274577style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42284578mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    42364586
    42374587<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4238 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4588margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42394589style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42404590mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    42464596OK. Cancel in either dialog will cancel the operation. The equivalenced
    42474597parameters 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;
    4248 usually M1=1.0 and M2=-1.0, but can be changed via the ‘Edit’ button. The
    4249 equation(s) are shown in the window tagged by ‘EQUIV’ to mark it as an
    4250 equivalence assignment. <o:p></o:p></span></p>
     4598usually M1=1.0 and M2=-<span class=GramE>1.0, but</span> can be changed via the
     4599‘Edit’ button. The equation(s) are shown in the window tagged by ‘EQUIV’ to
     4600mark it as an equivalence assignment. <o:p></o:p></span></p>
    42514601
    42524602<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4253 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4603margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42544604style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42554605mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    42674617
    42684618<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4269 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4619margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42704620style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42714621mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    42804630
    42814631<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4282 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4632margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42834633style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42844634mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    42864636style='mso-fareast-font-family:"Times New Roman"'>Make atoms equivalent</span></b><span
    42874637style='mso-fareast-font-family:"Times New Roman"'>: This provides a shortcut
    4288 for establishing constraints when two share a single site. Coordinates and Uiso
    4289 values are constrained to be the same and site fractions are constrained to add
    4290 to 1. <o:p></o:p></span></p>
     4638for establishing constraints when two share a single site. Coordinates and <span
     4639class=SpellE>Uiso</span> values are constrained to be the same and site
     4640fractions are constrained to add to 1. <o:p></o:p></span></p>
    42914641
    42924642<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4293 margin-left:1.75in;text-indent:-.25in;mso-list:l6 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
     4643margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span
    42944644style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    42954645mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    43044654
    43054655<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4306 margin-left:1.5in;text-indent:-.25in;mso-list:l0 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
     4656margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
    43074657style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    43084658mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    43094659style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43104660</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4311 Errors </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    4312 this button will be active if serious errors -- that would prevent a refinement
    4313 from being performed -- are encountered processing the constraints. <o:p></o:p></span></p>
     4661<span class=GramE>Errors <span style='font-weight:normal'>:</span></span></span></b><span
     4662style='mso-fareast-font-family:"Times New Roman"'> this button will be active
     4663if serious errors -- that would prevent a refinement from being performed --
     4664are encountered processing the constraints. <o:p></o:p></span></p>
    43144665
    43154666<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4316 margin-left:1.5in;text-indent:-.25in;mso-list:l0 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
     4667margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
    43174668style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    43184669mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    43194670style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43204671</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4321 Warnings </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    4322 this button will be active if correctable problems are encountered in
    4323 processing the constraints, such as a constraint being rejected because a
    4324 parameter is not varied. These warning may indicate that the choice of which
    4325 parameters will be refined is not what was planned. <o:p></o:p></span></p>
     4672<span class=GramE>Warnings <span style='font-weight:normal'>:</span></span></span></b><span
     4673style='mso-fareast-font-family:"Times New Roman"'> this button will be active
     4674if correctable problems are encountered in processing the constraints, such as
     4675a constraint being rejected because a parameter is not varied. These warning
     4676may indicate that the choice of which parameters will be refined is not what
     4677was planned. <o:p></o:p></span></p>
    43264678
    43274679<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4328 margin-left:1.5in;text-indent:-.25in;mso-list:l0 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
     4680margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
    43294681style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    43304682mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    43314683style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43324684</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show
    4333 Generated Constraints </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    4334 After constraints have been processed, a series of relationships are developed
    4335 to determine new variables from the current parameters and &quot;inverse&quot;
    4336 equations that determine dependent parameters from the new variables and
    4337 independent parameters. This shows the resulting relationships, as well as any
    4338 &quot;Hold&quot; variables. <o:p></o:p></span></p>
     4685Generated <span class=GramE>Constraints <span style='font-weight:normal'>:</span></span></span></b><span
     4686style='mso-fareast-font-family:"Times New Roman"'> After constraints have been
     4687processed, a series of relationships are developed to determine new variables
     4688from the current parameters and &quot;inverse&quot; equations that determine
     4689dependent parameters from the new variables and independent parameters. This
     4690shows the resulting relationships, as well as any &quot;Hold&quot; variables. <o:p></o:p></span></p>
    43394691
    43404692<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    4341 margin-left:1.5in;text-indent:-.25in;mso-list:l0 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
     4693margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span
    43424694style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    43434695mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    43444696style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    43454697</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Delete
    4346 Selected </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    4347 This button will cause all the selected constraints on the current tab to be
    4348 deleted. <o:p></o:p></span></p>
     4698<span class=GramE>Selected <span style='font-weight:normal'>:</span></span></span></b><span
     4699style='mso-fareast-font-family:"Times New Roman"'> This button will cause all
     4700the selected constraints on the current tab to be deleted. <o:p></o:p></span></p>
    43494701
    43504702<h5 style='margin-left:.5in'><a name=Constraints-SeqRef>Sequential Refinement
     
    43544706on constraints <a href="#Constraints">(above)</a> applies to sequential
    43554707refinements, the sequential refinement is performed by fitting each histogram
    4356 individually and this affects how constraints are defined and processed for parameters
    4357 keyed to a particular constraint number. When sequential refinement is selected
    4358 (via the <a href="#Controls">Controls tree item</a>), it becomes possible to
    4359 define constraints of form &quot;<tt><i><span style='font-size:10.0pt'>p</span></i></tt>:*:<tt><i><span
     4708individually and this affects how constraints are defined and processed for
     4709parameters keyed to a particular constraint number. When sequential refinement
     4710is selected (via the <a href="#Controls">Controls tree item</a>), it becomes
     4711possible to define constraints of form &quot;<span class=GramE><tt><i><span
     4712style='font-size:10.0pt'>p</span></i></tt>:*</span>:<tt><i><span
    43604713style='font-size:10.0pt'>name</span></i></tt>&quot; and &quot;:*:<tt><i><span
    43614714style='font-size:10.0pt'>name</span></i></tt>&quot; (where &quot;<tt><i><span
    43624715style='font-size:10.0pt'>p</span></i></tt>&quot; is a phase number and <tt><i><span
    43634716style='font-size:10.0pt'>name</span></i></tt> is a parameter name). The
    4364 &quot;*&quot; here is called a wildcard and in a constraint or equivalence will
    4365 cause that to be used for every histogram in turn. </p>
     4717&quot;*&quot; here is called a wildcard <span class=GramE>and in a constraint</span>
     4718or equivalence will cause that to be used for every histogram in turn. </p>
    43664719
    43674720<p class=MsoNormal style='margin-left:.75in'>&nbsp; </p>
     
    43924745histogram number will be ignored and constraints with a &quot;*&quot; where for
    43934746a histogram number will be used. Note that constraints on phase parameters (of
    4394 form &quot;</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span
    4395 style='mso-fareast-font-family:"Times New Roman"'>::</span><tt><i><span
     4747form &quot;</span><span class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span
     4748style='mso-fareast-font-family:"Times New Roman"'>::</span></span><tt><i><span
    43964749style='font-size:10.0pt'>name</span></i></tt><span style='mso-fareast-font-family:
    43974750"Times New Roman"'>&quot; -- without a histogram number specified) will be used
     
    44134766unsatisfiable conflict. <o:p></o:p></span></p>
    44144767
    4415 <p class=MsoNormal style='margin-left:.75in'>Also included when a sequential
    4416 refinements is selected is a menu button labeled <b>&quot;Selected
     4768<p class=MsoNormal style='margin-left:.75in'>Also included when a <span
     4769class=GramE>sequential refinements</span> is selected is a menu button labeled <b>&quot;Selected
    44174770histogram.&quot;</b> With this it is possible to look at constraint problems
    44184771when processing a specific histogram. </p>
     
    44324785
    44334786<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    4434 text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4787text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44354788style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    44364789style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44404793
    44414794<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4442 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4795auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44434796style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    44444797style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44494802
    44504803<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4451 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4804auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44524805style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    44534806style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44564809
    44574810<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4458 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4811auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44594812style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    44604813style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44634816
    44644817<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4465 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4818auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44664819style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    44674820style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    44684821style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
    44694822restraints and change individual values; grayed out regions cannot be changed.
    4470 The ‘calc’ values are determined from the atom positions in your structure,
    4471 ‘obs’ values are the target values for the restraint and ‘esd’ is the
    4472 uncertainty used to weight the restraint in the refinement (multiplied by the
    4473 weight factor).<o:p></o:p></span></p>
     4823The ‘calc’ values are determined from the atom positions in your structure, ‘<span
     4824class=SpellE>obs</span>’ values are the target values for the restraint and ‘<span
     4825class=SpellE>esd</span>’ is the uncertainty used to weight the restraint in the
     4826refinement (multiplied by the weight factor).<o:p></o:p></span></p>
    44744827
    44754828<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4476 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     4829auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
    44774830style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    44784831style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    44824835
    44834836<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4484 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4837auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    44854838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    44864839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    44924845
    44934846<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4494 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4847auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    44954848style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    44964849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    44994852this takes you through a sequence of dialog boxes which ask for the identities
    45004853of the atoms involved in the restraint and the value to be assigned to the
    4501 restraint. The esd is given a default value which can be changed after the
    4502 restraints are created.<o:p></o:p></span></p>
     4854restraint. The <span class=SpellE>esd</span> is given a default value which can
     4855be changed after the restraints are created.<o:p></o:p></span></p>
    45034856
    45044857<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4505 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4858auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    45064859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    45074860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    45104863– if the phase is a ‘macromolecule’ then develop the restraints from a selected
    45114864‘macro’ file based on those used in GSAS for this purpose. A file dialog box is
    4512 shown directed to /GSASIImacros; be sure to select the correct file.<o:p></o:p></span></p>
     4865shown directed to /<span class=SpellE>GSASIImacros</span>; be sure to select
     4866the correct file.<o:p></o:p></span></p>
    45134867
    45144868<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4515 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4869auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    45164870style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    45174871style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    45254879case a dialog box will appear asking for the residue types or specific torsion
    45264880angles to plot. Each plot will show the observed distribution (blue) obtained
    4527 from a wide variety of high resolution protein structures and those found (red
    4528 dots) for your structure. The restraints are based on a pseudopotential (red
    4529 curve or contours – favorable values at the peaks) which has been developed
    4530 from the observed distributions for each residue type.<o:p></o:p></span></p>
     4881from a wide variety of <span class=GramE>high resolution</span> protein
     4882structures and those found (red dots) for your structure. The restraints are
     4883based on a pseudopotential (red curve or contours – favorable values at the
     4884peaks) which has been developed from the observed distributions for each
     4885residue type.<o:p></o:p></span></p>
    45314886
    45324887<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4533 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4888auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    45344889style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    45354890style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    45364891style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    45374892value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this
    4538 changes the ‘obsd’ value for selected restraints; a dialog box will appear
    4539 asking for the new value. <o:p></o:p></span></p>
     4893changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a dialog
     4894box will appear asking for the new value. <o:p></o:p></span></p>
    45404895
    45414896<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4542 auto;text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4897auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    45434898style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    45444899style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    45454900</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    4546 style='mso-fareast-font-family:"Times New Roman"'>Change esd</span></b><span
    4547 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘esd’
    4548 value for selected restraints; a dialog box will appear asking for the new
    4549 value.<o:p></o:p></span></p>
     4901style='mso-fareast-font-family:"Times New Roman"'>Change <span class=SpellE>esd</span></span></b><span
     4902style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘<span
     4903class=SpellE>esd</span>’ value for selected restraints; a dialog box will
     4904appear asking for the new value.<o:p></o:p></span></p>
    45504905
    45514906<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    4552 text-indent:-.25in;mso-list:l5 level2 lfo6'><![if !supportLists]><span
     4907text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span
    45534908style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    45544909style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    45734928
    45744929<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    4575 text-indent:-.25in;mso-list:l12 level1 lfo7'><![if !supportLists]><span
     4930text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
    45764931style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    45774932style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    45824937
    45834938<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4584 auto;text-indent:-.25in;mso-list:l12 level1 lfo7'><![if !supportLists]><span
     4939auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
    45854940style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    45864941style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    45904945
    45914946<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4592 auto;text-indent:-.25in;mso-list:l12 level2 lfo7'><![if !supportLists]><b
     4947auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><b
    45934948style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
    45944949style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     
    46034958
    46044959<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4605 auto;text-indent:-.25in;mso-list:l12 level2 lfo7'><![if !supportLists]><span
     4960auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
    46064961style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    46074962style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    46094964XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    46104965(Residue rigid bodies) this reads a text file containing a set of Cartesian
    4611 coordinates describing a rigid body model. Each line has atom type (e.g. C, Na,
    4612 etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>
     4966coordinates describing a rigid body model. Each line has atom type (<span
     4967class=GramE>e.g.</span> C, Na, etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>
    46134968
    46144969<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4615 auto;text-indent:-.25in;mso-list:l12 level2 lfo7'><![if !supportLists]><span
     4970auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
    46164971style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    46174972style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    46254980
    46264981<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    4627 auto;text-indent:-.25in;mso-list:l12 level2 lfo7'><![if !supportLists]><span
     4982auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span
    46284983style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    46294984style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     
    46314986residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    46324987(Residue rigid bodies) this reads a predetermined macro file that contains
    4633 standard (Engh &amp; Huber) coordinates for the amino acids found in natural
    4634 proteins along with predetermined variable torsion angle definitions.<o:p></o:p></span></p>
     4988standard (<span class=SpellE>Engh</span> &amp; Huber) coordinates for the amino
     4989acids found in natural proteins along with predetermined variable torsion angle
     4990definitions.<o:p></o:p></span></p>
    46354991
    46364992<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    4637 auto;text-indent:-.25in;mso-list:l12 level1 lfo7'><![if !supportLists]><span
     4993auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
    46384994style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    46394995style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    46404996style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined
    4641 you can plot it, change its name or manipulate any torsion angle to see the
    4642 effect on the plot.<o:p></o:p></span></p>
     4997you can plot it, change its <span class=GramE>name</span> or manipulate any
     4998torsion angle to see the effect on the plot.<o:p></o:p></span></p>
    46434999
    46445000<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    4645 text-indent:-.25in;mso-list:l12 level1 lfo7'><![if !supportLists]><span
     5001text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span
    46465002style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    46475003style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    46575013use the Calculate/Sequential refine menu command to run the refinement.) When
    46585014this is selected, the window tabulates the sequential refinement results. The
    4659 columns are the parameter names; the naming convention is ‘p:h:name:n’ where
    4660 ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the parameter
    4661 name, and ‘n’ (if needed) is the item number (e.g. atom number). The rows are
    4662 the data sets used in the sequential refinement.</p>
     5015columns are the parameter names; the naming convention is ‘<span class=SpellE>p:h:<span
     5016class=GramE>name:n</span></span>’ where ‘p’ is the phase number,’ h’ is the
     5017histogram number, ‘name’ is the parameter name, and ‘n’ (if needed) is the item
     5018number (e.g. atom number). The rows are the data sets used in the sequential
     5019refinement.</p>
    46635020
    46645021<h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What
    46655022can I do here?<o:p></o:p></span></h5>
    46665023
    4667 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l11 level1 lfo8'><![if !supportLists]><span
     5024<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
    46685025style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    46695026normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
     
    46745031matrix for the refinement with that data set.<o:p></o:p></span></h5>
    46755032
    4676 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l11 level1 lfo8'><![if !supportLists]><span
     5033<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
    46775034style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    46785035normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span
     
    46845041also shown.<o:p></o:p></span></h5>
    46855042
    4686 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l11 level1 lfo8'><![if !supportLists]><span
     5043<h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span
    46875044style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    46885045normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span
     
    46945051normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5>
    46955052
    4696 <h5 style='margin-left:1.75in;text-indent:-.25in;mso-list:l11 level2 lfo8'><![if !supportLists]><span
     5053<h5 style='margin-left:1.75in;text-indent:-.25in;mso-list:l14 level2 lfo8'><![if !supportLists]><span
    46975054style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    46985055normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span
     
    47015058style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    47025059normal;mso-bidi-font-weight:bold'> – this will create a text file of selected
    4703 columns with values and corresponding esds. A file dialog box will appear; give
    4704 a suitable file name; you may change directory if desired.<o:p></o:p></span></h5>
     5060columns with values and corresponding <span class=SpellE>esds</span>. A file
     5061dialog box will appear; give a suitable file name; you may change directory if
     5062desired.<o:p></o:p></span></h5>
    47055063
    47065064<div class=MsoNormal align=center style='text-align:center'><span
     
    47525110
    47535111<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
    4754 style='mso-fareast-font-family:"Times New Roman"'>This window shows the reflections
    4755 for this single crystal data set. <o:p></o:p></span></p>
     5112style='mso-fareast-font-family:"Times New Roman"'>This window shows the
     5113reflections for this single crystal data set. <o:p></o:p></span></p>
    47565114
    47575115<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
     
    47615119<p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'><span
    47625120style='mso-fareast-font-family:"Times New Roman"'>By default, the plot will
    4763 show a l=0 layer of reflections on a square grid as rings proportional to F<sub>o</sub>
    4764 (blue), F<sub>c</sub> (green) and a central dot (green or red) proportional to
    4765 F<sub>o</sub>-F<sub>c</sub>.<o:p></o:p></span></span></p>
     5121show a l=0 layer of reflections on a square grid as rings proportional to <span
     5122class=SpellE>F<sub>o</sub></span> (blue), F<sub>c</sub> (green) and a central
     5123dot (green or red) proportional to <span class=SpellE>F<sub>o</sub></span>-F<sub>c</sub>.<o:p></o:p></span></span></p>
    47665124
    47675125<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
     
    47985156
    47995157<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
    4800 Optimize PDF button can be used to refine the values of the &quot;Flat
    4801 Bkg&quot;, &quot;Background ratio&quot; and &quot;Ruland width&quot; parameters
    4802 to best agree with the -4*pi*r line that is plotted for r &lt; Rmin. Rmin
    4803 should be set to a distance below the shortest expected interatomic distance
    4804 for the material. </p>
     5158Optimize PDF button can be used to refine the values of the &quot;Flat <span
     5159class=SpellE>Bkg</span>&quot;, &quot;Background ratio&quot; and &quot;Ruland
     5160width&quot; parameters to best agree with the -4*pi*r line that is plotted for
     5161r &lt; <span class=SpellE>Rmin</span>. <span class=SpellE>Rmin</span> should be
     5162set to a distance below the shortest expected interatomic distance for the
     5163material. </p>
    48055164
    48065165<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
     
    48085167
    48095168<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
    4810 PDF parameters can be changed, triggering recomputation of the <a
    4811 href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a href="#PDF_F_Q">F(Q)</a>
    4812 and <a href="#PDF_G_R">G(R) functions</a>. Available menu commands are: </p>
     5169PDF parameters can be changed, triggering <span class=SpellE>recomputation</span>
     5170of the <a href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a
     5171href="#PDF_F_Q">F(Q)</a> and <a href="#PDF_G_R">G(R) functions</a>. Available
     5172menu commands are: </p>
    48135173
    48145174<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
     
    48245184
    48255185<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
    4826 style='mso-fareast-font-family:"Times New Roman"'>Removes a previously-entered
     5186style='mso-fareast-font-family:"Times New Roman"'>Removes a <span class=GramE>previously-entered</span>
    48275187element from the chemical formula. <o:p></o:p></span></p>
    48285188
     
    48315191
    48325192<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
    4833 style='mso-fareast-font-family:"Times New Roman"'>Copies the current PDF
    4834 control values to other PDF data entries <o:p></o:p></span></p>
     5193style='mso-fareast-font-family:"Times New Roman"'>Copies the current PDF control
     5194values to other PDF data entries <o:p></o:p></span></p>
    48355195
    48365196<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
     
    48385198
    48395199<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
    4840 style='mso-fareast-font-family:"Times New Roman"'>Replaces the current PDF control
    4841 values with values read from a file (see Save controls). <o:p></o:p></span></p>
     5200style='mso-fareast-font-family:"Times New Roman"'>Replaces the current PDF
     5201control values with values read from a file (see Save controls). <o:p></o:p></span></p>
    48425202
    48435203<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
     
    48545214style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDF for the
    48555215current entry. This is usually done automatically when values are changed, but
    4856 if not this can be forced with this menu item. <o:p></o:p></span></p>
     5216if <span class=GramE>not</span> this can be forced with this menu item. <o:p></o:p></span></p>
    48575217
    48585218<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
     
    48615221<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
    48625222style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDFs for all
    4863 selected PDF entries. This is usually done after Copy Controls is used. By
    4864 default PDFs are optimized to reduce the low G(r) region, but this can be
    4865 turned off. <o:p></o:p></span></p>
     5223selected PDF entries. This is usually done after Copy Controls is used. By <span
     5224class=GramE>default</span> PDFs are optimized to reduce the low G(r) region,
     5225but this can be turned off. <o:p></o:p></span></p>
    48665226
    48675227<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
     
    49165276
    49175277<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
    4918 style='mso-fareast-font-family:"Times New Roman"'>Allows only some PDFs to be
    4919 plotted, rather than all. <o:p></o:p></span></p>
     5278style='mso-fareast-font-family:"Times New Roman"'>Allows only some PDFs to be plotted,
     5279rather than all. <o:p></o:p></span></p>
    49205280
    49215281<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
     
    49445304
    49455305<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
    4946 style='mso-fareast-font-family:"Times New Roman"'>for a waterfall plot of multiple
    4947 powder profiles, increase the offset so that later plots are shifted more to
    4948 the left relative to previous plots. <o:p></o:p></span></p>
     5306style='mso-fareast-font-family:"Times New Roman"'>for a waterfall plot of
     5307multiple powder profiles, increase the offset so that later plots are shifted
     5308more to the left relative to previous plots. <o:p></o:p></span></p>
    49495309
    49505310<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
     
    49855345
    49865346<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'>This
    4987 shows the I(Q) function. See the <a href="#PDF_Controls">PDF Controls</a> for
    4988 information on menu commands and plot options, </p>
     5347shows the I(Q) function. See the <a href="#PDF_Controls">PDF Controls</a> for information
     5348on menu commands and plot options, </p>
    49895349
    49905350<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
     
    50195379window shows whatever comment lines found in a “metadata” file when the image
    50205380data file was read by GSAS-II. If you are lucky, there will be useful
    5021 information here (e.g. sample name, date collected, wavelength used, etc.). If
    5022 not, this window will be blank. The text is read-only.</p>
     5381information here (<span class=GramE>e.g.</span> sample name, date collected,
     5382wavelength used, etc.). If not, this window will be blank. The text is
     5383read-only.</p>
    50235384
    50245385<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'>Image
     
    50265387
    50275388<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
    5028 style='mso-fareast-font-family:"Times New Roman"'>This window displays calibration
    5029 values needed to convert pixel locations to two-theta and azimuth. Also shown
    5030 are controls that determine how integration is performed. <o:p></o:p></span></p>
     5389style='mso-fareast-font-family:"Times New Roman"'>This window displays
     5390calibration values needed to convert pixel locations to two-theta and azimuth.
     5391Also shown are controls that determine how integration is performed. <o:p></o:p></span></p>
    50315392
    50325393<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'>Menu
    5033 command for this window are used to perform calibration (fitting the
    5034 calibration values from a diffraction pattern image taken with a calibrant) and
    5035 for integration. Other menu commands allow the values on the window to be saved
    5036 to a file, read from a file or copied to other images. The &quot;Xfer
    5037 Angles&quot; menu command scales the current integration range for other images
    5038 located at different detector distances. <span class=MsoHyperlink><span
    5039 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p>
     5394command for this window <span class=GramE>are</span> used to perform
     5395calibration (fitting the calibration values from a diffraction pattern image
     5396taken with a calibrant) and for integration. Other menu commands allow the
     5397values on the window to be saved to a file, read from a <span class=GramE>file</span>
     5398or copied to other images. The &quot;Xfer Angles&quot; menu command scales the
     5399current integration range for other images located at different detector
     5400distances. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     5401none;text-underline:none'><o:p></o:p></span></span></p>
    50405402
    50415403<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
     
    50445406<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
    50455407style='mso-fareast-font-family:"Times New Roman"'>Image masks are used
    5046 designate areas of an image that should not be included in the integration,
    5047 typically used due to detector irregularities, shadows of the beamstop,
     5408designate areas of an image that should not be included in the integration, typically
     5409used due to detector irregularities, shadows of the <span class=SpellE>beamstop</span>,
    50485410single-crystal peaks from a mounting, etc. Masks can be created with a menu
    50495411command or with keyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p>
    50505412
    50515413<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5052 margin-left:1.0in;text-indent:-.25in;mso-list:l13 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
     5414margin-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
    50535415style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    50545416style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    50575419
    50585420<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5059 margin-left:1.0in;text-indent:-.25in;mso-list:l13 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
     5421margin-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
    50605422style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    50615423style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    50655427
    50665428<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5067 margin-left:1.0in;text-indent:-.25in;mso-list:l13 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
     5429margin-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
    50685430style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    50695431style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    50705432style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occlude a section
    5071 of a Bragg reflection, similar to a ring mask, except that in addition to the
    5072 location and thickness of the ring, the mask has a starting and ending
    5073 azimuthal angle. <o:p></o:p></span></p>
     5433of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except
     5434that in addition to the location and thickness of the ring, the mask has a
     5435starting and ending azimuthal angle. <o:p></o:p></span></p>
    50745436
    50755437<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5076 margin-left:1.0in;text-indent:-.25in;mso-list:l13 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
     5438margin-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
    50775439style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    50785440style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5079 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an
    5080 arbitary region created by line segments joining a series of points specified
    5081 in image coordinates (mm). Pixels inside the polygon mask are not used for
    5082 integration. <o:p></o:p></span></p>
     5441style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an <span
     5442class=SpellE>arbitary</span> region created by line segments joining a series
     5443of points specified in image coordinates (mm). Pixels inside the polygon mask
     5444are not used for integration. <o:p></o:p></span></p>
    50835445
    50845446<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5085 margin-left:1.0in;text-indent:-.25in;mso-list:l13 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
     5447margin-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
    50865448style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    50875449style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5088 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an
    5089 arbitary region created by line segments joining a series of points specified
    5090 in image coordinates (mm). Typically a point is placed near each corner of the
    5091 image. Only pixels inside the frame mask are used for integration. Only one
    5092 frame mask can be defined. <o:p></o:p></span></p>
     5450style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an <span
     5451class=SpellE>arbitary</span> region created by line segments joining a series
     5452of points specified in image coordinates (mm). <span class=GramE>Typically</span>
     5453a point is placed near each corner of the image. Only pixels inside the frame
     5454mask are used for integration. Only one frame mask can be defined. <o:p></o:p></span></p>
    50935455
    50945456<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
     
    51155477
    51165478<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5117 margin-left:1.5in;text-indent:-.25in;mso-list:l10 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
     5479margin-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
    51185480style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    51195481style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    51215483
    51225484<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
    5123 Spot masks</b> after a menu command by clicking on the location on the image
    5124 that should be masked. There are also two ways to create spot masks with the
     5485Spot masks</b> after a menu command by clicking on the location on the image that
     5486should be masked. There are also two ways to create spot masks with the
    51255487keyboard: </p>
    51265488
    51275489<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5128 margin-left:2.2in;text-indent:-.25in;mso-list:l10 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
     5490margin-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
    51295491style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    51305492mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
    51315493style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5132 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then
    5133 left-click successively on multiple locations for spot masks. Press the 's' key
    5134 again or <a href="#Mac_rightclick">right-click*</a> to stop adding spot masks. <o:p></o:p></span></p>
     5494style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then <span
     5495class=GramE>left-click</span> successively on multiple locations for spot
     5496masks. Press the 's' key again or <a href="#Mac_rightclick">right-click*</a> to
     5497stop adding spot masks. <o:p></o:p></span></p>
    51355498
    51365499<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5137 margin-left:2.2in;text-indent:-.25in;mso-list:l10 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
     5500margin-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
    51385501style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New";
    51395502mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span
     
    51445507
    51455508<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
    5146 default size for newly-created spot masks is determined by the <tt><span
    5147 style='font-size:10.0pt'>Spot_mask_diameter</span></tt> <a href="#Preferences">configuration
    5148 variable</a> or 1.0 mm, if not specified. </p>
     5509default size for <span class=GramE>newly-created</span> spot masks is
     5510determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Spot_mask_diameter</span></tt></span>
     5511<a href="#Preferences">configuration variable</a> or 1.0 mm, if not specified. </p>
    51495512
    51505513<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
    5151 Spot mask location</b> by left-clicking inside or on the edge the of the mask
    5152 and then drag the spot mask to a new location. </p>
     5514Spot mask location</b> by <span class=GramE>left-clicking</span> inside or on
     5515the edge the of the mask and then drag the spot mask to a new location. </p>
    51535516
    51545517<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
     
    51575520
    51585521<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5159 margin-left:1.5in;text-indent:-.25in;mso-list:l10 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
     5522margin-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
    51605523style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    51615524style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    51635526
    51645527<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
    5165 Ring masks</b> with a menu command and then by left-clicking on the mask
    5166 center; Or, by pressing the 'r' key and then left-clicking. (<a
    5167 href="#Mac_rightclick">Right-click*</a> to cancel.) </p>
     5528Ring masks</b> with a menu command and then by left-clicking on the mask center;
     5529Or, by pressing the 'r' key and then left-clicking. (<a href="#Mac_rightclick">Right-click*</a>
     5530to cancel.) </p>
    51685531
    51695532<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
    5170 default thickness for newly-created ring masks is determined by the <tt><span
    5171 style='font-size:10.0pt'>Ring_mask_thickness</span></tt> <a href="#Preferences">configuration
    5172 variable</a> or 0.1 degrees (2theta) if not specified. </p>
     5533default thickness for <span class=GramE>newly-created</span> ring masks is
     5534determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span>
     5535<a href="#Preferences">configuration variable</a> or 0.1 degrees (2theta) if
     5536not specified. </p>
    51735537
    51745538<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
    5175 Ring mask location</b> by left-clicking on either the inner or outer circle and
    5176 drag the circle to the new radius. </p>
     5539Ring mask location</b> by <span class=GramE>left-clicking</span> on either the
     5540inner or outer circle and drag the circle to the new radius. </p>
    51775541
    51785542<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
    51795543Ring mask thickness</b> by <a href="#Mac_rightclick">right-clicking*</a> either
    5180 on the inner or outer circle and drag the the circle change spacing between the
    5181 inner and outer circle. </p>
     5544on the inner or outer circle and drag the <span class=SpellE>the</span> circle
     5545change spacing between the inner and outer circle. </p>
    51825546
    51835547<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5184 margin-left:1.5in;text-indent:-.25in;mso-list:l10 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
     5548margin-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
    51855549style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    51865550style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    51875551style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occludes a section
    5188 of a Bragg reflection, similar to a ring mask, except that in addition to the
    5189 location and thickness of the ring, the mask has a starting and ending
    5190 azimuthal angle. <o:p></o:p></span></p>
     5552of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except that
     5553in addition to the location and thickness of the ring, the mask has a starting
     5554and ending azimuthal angle. <o:p></o:p></span></p>
    51915555
    51925556<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
     
    51965560
    51975561<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
    5198 default size for newly-created ring masks is determined by <a
    5199 href="#Preferences">configuration variables</a><br>
    5200 thickness: <tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt>
     5562default size for <span class=GramE>newly-created</span> ring masks is
     5563determined by <a href="#Preferences">configuration variables</a><br>
     5564thickness: <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span>
    52015565(0.1 degrees 2theta if not specified) and <br>
    5202 azimuthal range: <tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt>
     5566azimuthal range: <span class=SpellE><tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt></span>
    52035567(10.0 degrees if not specified.) </p>
    52045568
    52055569<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
    5206 Arc mask location</b> by left-clicking on either the inner or outer circle and
    5207 drag the circle to the new radius. Alternately, left-click on the upper or
    5208 lower arc limit (the straight lines) and drag them to rotate the center of the
    5209 arc azimuthal range to a new position. </p>
     5570Arc mask location</b> by <span class=GramE>left-clicking</span> on either the
     5571inner or outer circle and drag the circle to the new radius. Alternately, <span
     5572class=GramE>left-click</span> on the upper or lower arc limit (the straight
     5573lines) and drag them to rotate the center of the arc azimuthal range to a new
     5574position. </p>
    52105575
    52115576<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
    52125577Arc mask thickness or range</b> by <a href="#Mac_rightclick">right-clicking*</a>
    5213 either on the inner or outer circle and drag the the circle change spacing
    5214 between the inner and outer circle. Alternately, <a href="#Mac_rightclick">right-click*</a>
    5215 on the upper or lower arc limit (the straight lines) and drag them to change
    5216 the arc azimuthal range. </p>
     5578either on the inner or outer circle and drag the <span class=SpellE>the</span>
     5579circle change spacing between the inner and outer circle. Alternately, <a
     5580href="#Mac_rightclick">right-click*</a> on the upper or lower arc limit (the
     5581straight lines) and drag them to change the arc azimuthal range. </p>
    52175582
    52185583<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5219 margin-left:1.5in;text-indent:-.25in;mso-list:l10 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
     5584margin-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
    52205585style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    52215586style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5222 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an
    5223 arbitary region created by line segments joining a series of points specified
    5224 in image coordinates (mm). Pixels inside the polygon mask are not used for
    5225 integration. <o:p></o:p></span></p>
     5587style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an <span
     5588class=SpellE>arbitary</span> region created by line segments joining a series
     5589of points specified in image coordinates (mm). Pixels inside the polygon mask
     5590are not used for integration. <o:p></o:p></span></p>
    52265591
    52275592<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
    5228 Polygon masks</b> with a menu command and then by left-clicking successively on
    5229 the vertices of the polygon shape surrounding pixels to be excluded. After the
    5230 last point is defined, <a href="#Mac_rightclick">right-click*</a> anywhere to
    5231 close the mask. Alternately, press the 'p' key and then left-click, as before, to
    5232 define the mask and <a href="#Mac_rightclick">right-click*</a> anywhere to
    5233 close the mask. </p>
     5593Polygon masks</b> with a menu command and then by <span class=GramE>left-clicking</span>
     5594successively on the vertices of the polygon shape surrounding pixels to be
     5595excluded. After the last point is defined, <a href="#Mac_rightclick">right-click*</a>
     5596anywhere to close the mask. Alternately, press the 'p' key and then left-click,
     5597as before, to define the mask and <a href="#Mac_rightclick">right-click*</a>
     5598anywhere to close the mask. </p>
    52345599
    52355600<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
    5236 Polygon mask</b> by left-clicking on any point at a vertex in the polygon mask
    5237 and drag that point to a new position. If the vertex is dragged to the same
    5238 position as any other vertex in the mask the dragged point is deleted. </p>
     5601Polygon mask</b> by <span class=GramE>left-clicking</span> on any point at a
     5602vertex in the polygon mask and drag that point to a new position. If the vertex
     5603is dragged to the same position as any other vertex in the mask the dragged
     5604point is deleted. </p>
    52395605
    52405606<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
     
    52445610
    52455611<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5246 margin-left:1.5in;text-indent:-.25in;mso-list:l10 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
     5612margin-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
    52475613style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    52485614style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    52495615style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an
    52505616arbitrary region created by line segments joining a series of points specified
    5251 in image coordinates (mm). Typically a point is placed near each corner of the
    5252 image. Only pixels inside the frame mask are used for integration. Only one
    5253 frame mask can be defined. <o:p></o:p></span></p>
     5617in image coordinates (mm). <span class=GramE>Typically</span> a point is placed
     5618near each corner of the image. Only pixels inside the frame mask are used for
     5619integration. Only one frame mask can be defined. <o:p></o:p></span></p>
    52545620
    52555621<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
    5256 a Frame mask</b> with a menu command and then by left-clicking successively on
    5257 the vertices of a polygon. After the last point is defined, <a
    5258 href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask.
    5259 Alternately, press the 'f' key and then left-click, as before, to define the
    5260 mask and <a href="#Mac_rightclick">right-click*</a> anywhere to close the mask.
    5261 Note that if a Frame mask already exists, using the 'f' key or the &quot;Create
     5622a Frame mask</b> with a menu command and then by <span class=GramE>left-clicking</span>
     5623successively on the vertices of a polygon. After the last point is defined, <a
     5624href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask. Alternately,
     5625press the 'f' key and then left-click, as before, to define the mask and <a
     5626href="#Mac_rightclick">right-click*</a> anywhere to close the mask. Note that
     5627if a Frame mask already exists, using the 'f' key or the &quot;Create
    52625628Frame&quot; menu item causes the existing frame mask to be deleted. </p>
    52635629
    52645630<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
    5265 the Frame mask</b> by left-clicking on any point at a vertex in the frame mask
    5266 and drag that point to a new position. If the vertex is dragged to the same position
    5267 as any other vertex in the mask the dragged point is deleted. </p>
     5631the Frame mask</b> by <span class=GramE>left-clicking</span> on any point at a
     5632vertex in the frame mask and drag that point to a new position. If the vertex
     5633is dragged to the same position as any other vertex in the mask the dragged
     5634point is deleted. </p>
    52685635
    52695636<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
     
    53095676
    53105677<p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment
    5311 lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If you
    5312 are lucky, there will be useful information here (e.g. sample name, date
    5313 collected, wavelength used, etc.). If not, this window will be blank. The text
    5314 is read-only.</p>
     5678lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If
     5679you are lucky, there will be useful information here (<span class=GramE>e.g.</span>
     5680sample name, date collected, wavelength used, etc.). If not, this window will
     5681be blank. The text is read-only.</p>
    53155682
    53165683<h4><a name="PKS_Limits">Limits</a></h4>
     
    53225689fitting. Units are 2<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
    53235690mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:
    5324 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>.<o:p></o:p></p>
     5691Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>.</p>
    53255692
    53265693<h5 style='margin-left:.25in'><span style='mso-fareast-font-family:"Times New Roman"'>What
    53275694can I do here?<o:p></o:p></span></h5>
    53285695
    5329 <p style='margin-left:.5in'>You can change the &quot;new&quot; values for Tmin
    5330 and Tmax as needed. Change the upper and lower Tmin values by clicking on the
     5696<p style='margin-left:.5in'>You can change the &quot;new&quot; values for <span
     5697class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change
     5698the upper and lower <span class=SpellE>Tmin</span> values by clicking on the
    53315699appropriate vertical line and dragging it to the right or left or by typing
    5332 values into the data window. <o:p></o:p></p>
    5333 
    5334 <p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ <o:p></o:p></p>
     5700values into the data window. </p>
     5701
     5702<p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ </p>
    53355703
    53365704<p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family:
     
    53475715
    53485716<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:PKS_Instrument_Parameters'>This
    5349 window shows the relevant instrument parameters for a peaks list; namely a wavelength
    5350 and zero needed to relate d-spacing to 2Q. Neither are refinable.</span></p>
     5717window shows the relevant instrument parameters for a peaks list; namely a
     5718wavelength and zero needed to relate d-spacing to 2</span><span
     5719style='mso-bookmark:PKS_Instrument_Parameters'><span style='font-family:Symbol;
     5720mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
     5721mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
     5722symbol;mso-symbol-font-family:Symbol'>Q</span></span>. Neither are refinable.</span></p>
    53515723
    53525724<h5 style='margin-left:.25in'><span style='mso-bookmark:PKS_Instrument_Parameters'><span
     
    53565728
    53575729<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
    5358 text-indent:-.25in;mso-list:l4 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
     5730text-indent:-.25in;mso-list:l5 level1 lfo11'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    53595731class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    53605732color:windowtext;text-decoration:none;text-underline:none'><span
     
    53625734</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    53635735"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
    5364 – (many are irrelevant &amp; will probably be removed at some point; only useful
    5365 ones will be mentioned below). <span class=MsoHyperlink><span style='color:
    5366 windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     5736– (many are irrelevant &amp; will probably be removed at some point; only
     5737useful ones will be mentioned below). <span class=MsoHyperlink><span
     5738style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
    53675739
    53685740<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5369 auto;text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list .75in 1.0in'><span
     5741auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
    53705742style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    53715743class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     
    53815753
    53825754<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5383 auto;text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list .75in 1.0in'><span
     5755auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
    53845756style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    53855757class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     
    53895761style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b></span><span
    53905762style='mso-bookmark:PKS_Instrument_Parameters'><span style='mso-fareast-font-family:
    5391 "Times New Roman"'>- loads a GSAS-II instrument parameter file (name.instprm),
    5392 replacing the existing instrument parameter values. All refinement flags are
    5393 unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     5763"Times New Roman"'>- loads a GSAS-II instrument parameter file (<span
     5764class=SpellE><span class=GramE>name.instprm</span></span>), replacing the
     5765existing instrument parameter values. All refinement flags are unset.<span
     5766class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    53945767style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></span></p>
    53955768
    53965769<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5397 auto;text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list .75in 1.0in'><span
     5770auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
    53985771style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    53995772style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     
    54025775profile… - </span></b></span><span style='mso-bookmark:PKS_Instrument_Parameters'><span
    54035776style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument
    5404 parameter values in a simple text file (name.instprm); you will be prompted for
    5405 the file name – do not change the extension. This file may be edited but heed
    5406 the warning to not change the parameter names, the order of the parameter
    5407 records or add new parameter records as this will invalidate the file. You may
    5408 only change the numeric values if necessary. You can change or add comment
    5409 records (begin with ‘#’).</span><o:p></o:p></span></p>
     5777parameter values in a simple text file (<span class=SpellE><span class=GramE>name.instprm</span></span>);
     5778you will be prompted for the file name – do not change the extension. This file
     5779may be edited but heed the warning to not change the parameter names, the order
     5780of the parameter records or add new parameter records as this will invalidate
     5781the file. You may only change the numeric values if necessary. You can change
     5782or add comment records (begin with ‘#’).</span></span></p>
    54105783
    54115784<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
    5412 auto;text-indent:-.25in;mso-list:l7 level2 lfo13;tab-stops:list .75in 1.0in'><span
     5785auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span
    54135786style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    54145787style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     
    54235796
    54245797<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
    5425 text-indent:-.25in;mso-list:l7 level1 lfo13'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
     5798text-indent:-.25in;mso-list:l9 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span
    54265799class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    54275800color:windowtext;text-decoration:none;text-underline:none'><span
    54285801style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    54295802</span></span></span></span><![endif]><span style='mso-fareast-font-family:
    5430 "Times New Roman"'>You can change any of the instrument coefficients<span
     5803"Times New Roman"'>You can change any of the instrument coefficients</span><span
    54315804class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    5432 text-underline:none'><o:p></o:p></span></span></span></span></p>
     5805text-underline:none'><o:p></o:p></span></span></span></p>
    54335806
    54345807<span style='mso-bookmark:PKS_Instrument_Parameters'></span>
     
    54455818PKS_Index_Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>).
    54465819It was filled when the import of the peaks list was done. It shows 2Q position
    5447 as input or calculated from provided d-spacing and wavelength given in Instrument
    5448 Parameters. Note that peaks from a neutron TOF pattern could be entered here as
    5449 d-spacings in descending order and a suitable wavelength used in the Instrument
    5450 Parameters. When indexing is completed, this display will show the resulting
    5451 hkl values for every indexed reflection along with the calculated d-spacing (‘d-calc’)
    5452 for the selected unit cell in </span></span><a href="#Unit_Cells_List"><span
    5453 style='mso-bookmark:PKS_Index_Peak_List'><b><span style='mso-fareast-font-family:
    5454 "Times New Roman"'>Unit Cells List</span></b></span><span style='mso-bookmark:
    5455 PKS_Index_Peak_List'></span></a><span style='mso-bookmark:PKS_Index_Peak_List'><span
    5456 style='mso-fareast-font-family:"Times New Roman"'>.</span> </span><span
    5457 style='mso-bookmark:PKS_Index_Peak_List'><span style='mso-fareast-font-family:
    5458 "Times New Roman"'>.<span class=MsoHyperlink><span style='color:windowtext;
    5459 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     5820as input or calculated from provided d-spacing and wavelength given in
     5821Instrument Parameters. Note that peaks from a neutron TOF pattern could be
     5822entered here as d-spacings in descending order and a suitable wavelength used
     5823in the Instrument Parameters. When indexing is completed, this display will
     5824show the resulting <span class=SpellE>hkl</span> values for every indexed
     5825reflection along with the calculated d-spacing (‘d-calc’) for the selected unit
     5826cell in </span></span><a href="#Unit_Cells_List"><span style='mso-bookmark:
     5827PKS_Index_Peak_List'><b><span style='mso-fareast-font-family:"Times New Roman"'>Unit
     5828Cells List</span></b></span><span style='mso-bookmark:PKS_Index_Peak_List'></span></a><span
     5829style='mso-bookmark:PKS_Index_Peak_List'><span class=GramE><span
     5830style='mso-fareast-font-family:"Times New Roman"'>.</span> <span
     5831style='mso-fareast-font-family:"Times New Roman"'>.</span></span></span><span
     5832style='mso-bookmark:PKS_Index_Peak_List'><span class=MsoHyperlink><span
     5833style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     5834none;text-underline:none'><o:p></o:p></span></span></span></p>
    54605835
    54615836<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
     
    54655840
    54665841<p class=MsoListParagraph style='margin-left:.75in;mso-add-space:auto;
    5467 text-indent:-.25in;mso-list:l15 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
     5842text-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
    54685843style='mso-bookmark:PKS_Index_Peak_List'><![if !supportLists]><span
    54695844style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    54705845style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    54715846style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual
    5472 peaks from indexing by unchecking the corresponding ‘use’ box.<o:p></o:p></span></span></p>
     5847peaks from indexing by unchecking the corresponding ‘use’ box.</span></span></p>
    54735848
    54745849<span style='mso-bookmark:PKS_Index_Peak_List'></span>
     
    55045879style='mso-bidi-font-weight:normal'>X20</b> gives number of unindexed lines out
    55055880of the 1<sup>st</sup> 20 lines and <b>Nc</b> gives total number of reflections
    5506 generated for each solution. <o:p></o:p></span></p>
     5881generated for each solution. </span></p>
    55075882
    55085883<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
    55095884style='mso-bookmark:PKS_Unit_Cells_List'>The &quot;Copy Cell&quot; menu command
    55105885copies a selected solution to the Unit cell values; the Bravais lattice shown
    5511 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show hkl
    5512 positions</b> to generate the allowed reflection positions, which are visually
    5513 superimposed on the displayed powder pattern to visually confirm the indexing.
    5514 Pay particular attention to any unmatched peaks in the pattern. A <b
    5515 style='mso-bidi-font-weight:normal'>Space group</b> can be selected from the
    5516 pulldown box to remove reflections based on space group extinctions and
    5517 visually eliminate possibilities. <o:p></o:p></span></p>
     5886for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show <span
     5887class=SpellE>hkl</span> positions</b> to generate the allowed reflection
     5888positions, which are visually superimposed on the displayed powder pattern to
     5889visually confirm the indexing. Pay particular attention to any unmatched peaks
     5890in the pattern. A <b style='mso-bidi-font-weight:normal'>Space group</b> can be
     5891selected from the pulldown box to remove reflections based on space group
     5892extinctions and visually eliminate possibilities. </span></p>
    55185893
    55195894<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5520 margin-left:.95in;text-indent:-.25in;mso-list:l14 level1 lfo15;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
     5895margin-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
    55215896style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    55225897style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     
    55285903
    55295904<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5530 margin-left:.95in;text-indent:-.25in;mso-list:l14 level1 lfo15;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
     5905margin-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
    55315906style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    55325907style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     
    55365911
    55375912<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5538 margin-left:.95in;text-indent:-.25in;mso-list:l14 level1 lfo15;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
     5913margin-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
    55395914style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    55405915style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     
    55545929Phase&quot; menu command to read this information from a phase that has been
    55555930read into a project or from a file (such as a CIF) using the &quot;Cell
    5556 Index/Refine&quot;/&quot;Import Cell&quot; menu command. <o:p></o:p></span></p>
     5931Index/Refine&quot;/&quot;Import Cell&quot; menu command. </span></p>
    55575932
    55585933<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
     
    55635938symmetry cells or magnetic subgroups, respectively. Also note the
    55645939&quot;Transform Cell&quot; command in that menu that can perform many common
    5565 lattice transformations, apply a user-supplied cell transformation or create a
    5566 magnetic phase. <o:p></o:p></span></p>
     5940lattice transformations, apply a user-supplied cell <span class=GramE>transformation</span>
     5941or create a magnetic phase. </span></p>
    55675942
    55685943<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
     
    55725947style='mso-bookmark:PKS_Unit_Cells_List'>, use the &quot;Cell
    55735948Index/Refine&quot;/&quot;Refine Cell&quot; menu command. The results will be
    5574 placed in the <b>Indexing Result</b> table with ‘<b>use’</b> selected. <o:p></o:p></span></p>
     5949placed in the <b>Indexing Result</b> table with ‘<b>use’</b> selected. </span></p>
    55755950
    55765951<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
     
    55815956href="#General"><span style='mso-bookmark:PKS_Unit_Cells_List'>General </span><span
    55825957style='mso-bookmark:PKS_Unit_Cells_List'></span></a><span style='mso-bookmark:
    5583 PKS_Unit_Cells_List'>window for that phase. <o:p></o:p></span></p>
     5958PKS_Unit_Cells_List'>window for that phase. </span></p>
    55845959
    55855960<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
    55865961style='mso-bookmark:PKS_Unit_Cells_List'><a name="Laue_List"><b>GSAS-II Laue
    5587 classes</b> (note that some redundant entries are included for convenience.)<o:p></o:p></a></span></p>
     5962classes</b> (note that some redundant entries are included for convenience.)</a></span></p>
    55885963
    55895964<span style='mso-bookmark:Laue_List'></span>
    55905965
    55915966<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5592 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     5967margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    55935968style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    55945969style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    55995974
    56005975<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5601 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     5976margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56025977style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56035978style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56085983
    56095984<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5610 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     5985margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56115986style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56125987style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56175992
    56185993<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5619 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     5994margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56205995style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56215996style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56266001
    56276002<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5628 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     6003margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56296004style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56306005style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56326007style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    56336008</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Orthorhombic:
    5634 Fmmm, Immm, Ammm, Bmmm, Cmmm, Pmmm <o:p></o:p></span></span></p>
     6009<span class=SpellE>Fmmm</span>, <span class=SpellE>Immm</span>, <span
     6010class=SpellE>Ammm</span>, <span class=SpellE>Bmmm</span>, <span class=SpellE>Cmmm</span>,
     6011<span class=SpellE>Pmmm</span> <o:p></o:p></span></span></p>
    56356012
    56366013<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5637 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     6014margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56386015style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56396016style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56446021
    56456022<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5646 margin-left:1.0in;text-indent:-.25in;mso-list:l2 level1 lfo16;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
     6023margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;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
    56476024style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span
    56486025style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
     
    56636040<p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment
    56646041lines found above the QIE table when the small angle data file was read by
    5665 GSAS-II. If you are lucky, there will be useful information here (e.g. sample
    5666 name, date collected, wavelength used, etc.). If not, this window will be
    5667 blank. The text is read-only.</p>
     6042GSAS-II. If you are lucky, there will be useful information here (<span
     6043class=GramE>e.g.</span> sample name, date collected, wavelength used, etc.). If
     6044not, this window will be blank. The text is read-only.</p>
    56686045
    56696046<h4><a name="SASD_Limits">Limits</a></h4>
    56706047
     6048<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'>This
     6049window shows the limits in position to be used in any fitting for this small
     6050angle scattering data. The ‘original’ values are obtained from the minimum
     6051&amp; maximum values in the data. The ‘new’ values determine the range of data
     6052that will be used in fitting. Units are in Q (</span><span style='mso-bookmark:
     6053SASD_Limits'><span style='font-family:"Calibri",sans-serif'>Å</span><sup>-1</sup>).</span></p>
     6054
     6055<h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'><span
     6056style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
     6057
     6058<p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>You can
     6059change the &quot;new&quot; values for <span class=SpellE>Tmin</span> and <span
     6060class=SpellE>Tmax</span> as needed. Change the upper and lower <span
     6061class=SpellE>Tmin</span> values by clicking on the appropriate vertical line
     6062and dragging it to the right or left or by typing values into the data window. </span></p>
     6063
     6064<p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>Menu ‘<b>Edit
     6065Limits</b>’ </span></p>
     6066
     6067<p class=MsoNormal style='margin-left:.75in'><span style='mso-bookmark:SASD_Limits'><b><span
     6068style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
     6069style='mso-bookmark:SASD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p>
     6070
     6071<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'><span
     6072style='mso-fareast-font-family:"Times New Roman"'>this copies the limits shown
     6073to other selected small angle patterns. If used, a dialog box (Copy Parameters)
     6074will appear showing the list of available small angle patterns, you can copy
     6075the limits parameters to any or all of them; select ‘All’ to copy them to all
     6076patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. <o:p></o:p></span></span></p>
     6077
    56716078<span style='mso-bookmark:SASD_Limits'></span>
    56726079
    56736080<h4><a name="SASD_Instrument_Parameters">Instrument Parameters</a></h4>
    56746081
     6082<p class=MsoNormal style='margin-left:.25in'>This window shows the relevant
     6083instrument parameter for small angle data; namely a wavelength to relate Q to
     6084scattering angle (2<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     6085mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:
     6086Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>).
     6087It is not refinable.</p>
     6088
     6089<h5 style='margin-left:.25in'><span style='mso-fareast-font-family:"Times New Roman"'>What
     6090can I do here?</span><span class=MsoHyperlink><span style='color:#00B0F0;
     6091text-decoration:none;text-underline:none'><o:p></o:p></span></span></h5>
     6092
     6093<p class=MsoNormal style='text-indent:.25in'><span style='mso-fareast-font-family:
     6094"Times New Roman"'><span style='mso-tab-count:1'>      </span>1. Menu ‘<b
     6095style='mso-bidi-font-weight:normal'>Operations</b>’ – <span class=MsoHyperlink><span
     6096style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     6097
     6098<p class=MsoListParagraph style='margin-left:1.25in;mso-add-space:auto;
     6099text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span
     6100style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     6101style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     6102style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
     6103style='mso-fareast-font-family:"Times New Roman"'> – this copies the instrument
     6104parameter shown to other selected small angle data. If used, a dialog box (Copy
     6105parameters) will appear showing the list of available small angle data, you can
     6106copy the wavelength to any or all of them; select ‘All’ to copy them to all
     6107patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. </span></p>
     6108
     6109<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     6110"Times New Roman"'>2. You can change the wavelength.</span></p>
     6111
    56756112<h4><a name="SASD_Substances">Substances</a></h4>
    56766113
     6114<p class=MsoNormal><span style='mso-bookmark:SASD_Substances'>This window shows
     6115the substances that make up the small angle scattering sample. By default,
     6116“vacuum” and “unit scatterer” are included; others can be added as needed. The
     6117desired substances must be added to Sample Parameters (below) before their use
     6118in constructing scattering models for small angle data analysis.</span></p>
     6119
     6120<h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Substances'><span
     6121style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span></span><span
     6122style='mso-bookmark:SASD_Substances'><span class=MsoHyperlink><span
     6123style='color:#00B0F0;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h5>
     6124
     6125<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
     6126text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6127style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     6128style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     6129‘<b>Edit substance</b>’ –</span></p>
     6130
     6131<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6132auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6133style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6134style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     6135style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Load
     6136substance</b> – select from a suite of various substance predefined by GSAS-II
     6137as defined in <b>GSASII/Substances.py</b>. You may add to this list by adding a
     6138file, UserSubstances.py, by following the substance format as described in
     6139Substances.py. Place your UserSubstances.py in the GSAS-II directory.</span></p>
     6140
     6141<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6142auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6143style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6144style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     6145style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Reload
     6146substances</b> – this recomputes the scattering contrast data for the
     6147substances.</span></p>
     6148
     6149<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6150auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6151style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6152style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     6153style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Add
     6154substance</b> – this allows one to enter a new substance that is not among the
     6155previously defined ones. Give it a name, element composition and volume/density;
     6156GSAS-II will compute the scattering contrast data for it.</span></p>
     6157
     6158<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6159auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6160style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6161style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     6162style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Copy
     6163substances</b> – this allows one to copy these defined substances to other
     6164small angle data histograms.</span></p>
     6165
     6166<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6167auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6168style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6169style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     6170style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Delete
     6171substance</b> – this allows one to remove any substance but not vacuum or unit scatterer.</span></p>
     6172
     6173<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6174auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6175style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6176style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     6177style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6178</span></span></span><![endif]><b>Add elements</b> – this allows one to add new
     6179element types to a selected substance.</span></p>
     6180
     6181<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6182auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span
     6183style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6184style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     6185style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Delete
     6186elements</b> – this allows one to remove elements from a substance.</span></p>
     6187
     6188<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
     6189text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span
     6190style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     6191style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
     6192can edit the composition by changing the number of each kind of element and
     6193change the sum of atomic volumes or the material density.</span></p>
     6194
    56776195<span style='mso-bookmark:SASD_Substances'></span>
    56786196
     
    56816199<span style='mso-bookmark:SASD_Sample_Parameters'></span>
    56826200
    5683 <h4><a name="SASD_Models">Models</a></h4>
     6201<p class=MsoNormal style='margin-left:.25in'><a name="SASD_Models"><span
     6202style='mso-fareast-font-family:"Times New Roman"'>This window shows the various
     6203sample-dependent parameters for the selected small angle pattern. All values
     6204shown in this window can be edited. Note that the last three parameters (named </span></a><span
     6205class=SpellE><span style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:
     6206"Times New Roman"'>FreePrm<i>X</i></span></span></span><span style='mso-bookmark:
     6207SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, <i>X</i>=1,2,3)
     6208have labels that can be changed. If changed in one histogram, the same label is
     6209used for all histograms. When a label is changed, the Comments tree item for
     6210each SASD histogram is searched for a matching &quot;Label=value&quot; pair
     6211(differences in letter case between the two label strings is ignored). When
     6212found, the value is converted to a float and saved as the appropriate Sample
     6213Parameter. The last two items define the two components of a small angle
     6214scattering sample. One comprises the objects of interest while the other is the
     6215<span class=SpellE>marix</span> they are embedded in. The small angle pattern
     6216then results from the shape and scattering contrast between the two materials.</span></span></p>
     6217
     6218<h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I
     6219do here?</span></h5>
     6220
     6221<p style='margin-left:.75in'><span style='mso-bookmark:SASD_Models'><b>Command</b>
     6222Menu items</span></p>
     6223
     6224<p style='margin-left:.85in'><span style='mso-bookmark:SASD_Models'>In this
     6225window you can change parameters associated with a histogram. This histogram
     6226scale factor is ignored for SASD. Remaining parameters are of use for
     6227parametric studies and may be changed with the menu commands described here. </span></p>
     6228
     6229<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6230style='mso-fareast-font-family:"Times New Roman"'>Set scale<o:p></o:p></span></b></span></p>
     6231
     6232<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6233style='mso-fareast-font-family:"Times New Roman"'>Rescales a pattern by
     6234multiplying by the current scale factor. Scale factor is then set = 1.0. Useful
     6235for stitching together partial SASD scans<o:p></o:p></span></span></p>
     6236
     6237<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6238style='mso-fareast-font-family:"Times New Roman"'>Load<o:p></o:p></span></b></span></p>
     6239
     6240<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6241style='mso-fareast-font-family:"Times New Roman"'>This loads sample parameters
     6242from a previously <span class=GramE>saved .<span class=SpellE>samprm</span></span>
     6243file. <o:p></o:p></span></span></p>
     6244
     6245<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6246style='mso-fareast-font-family:"Times New Roman"'>Save<o:p></o:p></span></b></span></p>
     6247
     6248<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6249style='mso-fareast-font-family:"Times New Roman"'>This saves the sample
     6250parameters to a file with the <span class=GramE>extension ’</span>.<span
     6251class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name
     6252of the file to be written. <o:p></o:p></span></span></p>
     6253
     6254<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6255style='mso-fareast-font-family:"Times New Roman"'>Copy<o:p></o:p></span></b></span></p>
     6256
     6257<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6258style='mso-fareast-font-family:"Times New Roman"'>This copies the sample
     6259parameters shown to other selected SASD patterns. If used, a dialog box (Copy
     6260parameters) will appear showing the list of available SASD patterns, you can
     6261copy the sample parameters to any or all of them; select ‘All’ to copy them to
     6262all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the
     6263operation. <o:p></o:p></span></span></p>
     6264
     6265<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6266style='mso-fareast-font-family:"Times New Roman"'>Copy selected...<o:p></o:p></span></b></span></p>
     6267
     6268<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6269style='mso-fareast-font-family:"Times New Roman"'>This copies only the sample
     6270parameter that are selected to other selected SASD patterns but is otherwise <span
     6271class=GramE>similar to</span> &quot;Copy&quot;. <o:p></o:p></span></span></p>
     6272
     6273<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6274style='mso-fareast-font-family:"Times New Roman"'>Copy flags<o:p></o:p></span></b></span></p>
     6275
     6276<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6277style='mso-fareast-font-family:"Times New Roman"'>(Not valid for SASD). <o:p></o:p></span></span></p>
     6278
     6279<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6280style='mso-fareast-font-family:"Times New Roman"'>Set one value<o:p></o:p></span></b></span></p>
     6281
     6282<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6283style='mso-fareast-font-family:"Times New Roman"'>This is used to set a single
     6284selected sample parameter for a selected set of SASD histograms. The same value
     6285can be used for all <span class=GramE>histograms</span> or a dialog can be used
     6286to provide a table where you can set the values differently for each of
     6287selected histograms. <o:p></o:p></span></span></p>
     6288
     6289<p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span
     6290style='mso-fareast-font-family:"Times New Roman"'>Load all<o:p></o:p></span></b></span></p>
     6291
     6292<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span
     6293style='mso-fareast-font-family:"Times New Roman"'>Reads a file containing a
     6294table of sample parameters and copies them to matching SASD entries. The file
     6295will look something like the example here: <o:p></o:p></span></span></p>
     6296
     6297<pre style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><o:p>&nbsp;</o:p></span></pre><pre
     6298style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-<span
     6299class=GramE>me<span style='mso-spacerun:yes'>  </span>humidity</span></span></pre><pre
     6300style='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
     6301style='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>
     6302
     6303<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
     6304style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note
     6305that the first line(s) in the file can be a header, but each header line must start
     6306marked with a hash (#). A header is not required. &quot;Columns&quot; in the
     6307table are separated by one or more delimiters (which may be a comma, <span
     6308class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span
     6309class=GramE>as long as</span> each entry is spaced by at least one delimiter.
     6310The first column in the table is used to look up SASD entries where the initial
     6311space-delimited string after the SASD tag (&quot;<span class=SpellE>myfile</span>&quot;
     6312in &quot;SASD <span class=SpellE>myfile</span> AZM=180...&quot;) must match the
     6313table. Subsequent columns can then be mapped to sample parameters or can be
     6314ignored, using a dialog window. <o:p></o:p></span></span></p>
     6315
     6316<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
     6317style='mso-bookmark:SASD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Rescale
     6318all<o:p></o:p></span></b></span></p>
     6319
     6320<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
     6321style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Allows
     6322a series of selected SASD histograms to be put on a common scale by integrating
     6323them over a specific Q region and then scaling them so that the integration
     6324range will match the first pattern. (May not be valid for SASD)<o:p></o:p></span></span></p>
     6325
     6326<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'><span
     6327style='mso-bookmark:SASD_Models'>Models</span></h4>
     6328
     6329<p class=MsoNormal><span style='mso-bookmark:SASD_Models'>Small angle
     6330scattering models in GSAS-II have four different forms:</span></p>
     6331
     6332<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span
     6333style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     6334"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6335</span></span></span><![endif]><b>Size Dist.</b> – this represents the size
     6336distribution for particles of a selected shape (usually “spheroid”, but others
     6337possible) via maximum entropy or the Interior-Point Gradient (IPG) method. The
     6338result is a volume distribution of particle diameters in </span><span
     6339style='mso-bookmark:SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p>
     6340
     6341<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span
     6342style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     6343"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6344</span></span></span><![endif]><b>Particle Fit</b> – this gives the best fit of
     6345a suite of models for each component of the sample. Each model is chosen from a
     6346suite of possible descriptions, each with parameters that describe the shape,
     6347size (as a radius, </span><span style='mso-bookmark:SASD_Models'><span
     6348style='font-family:"Calibri",sans-serif'>Å)</span> and magnitude.</span></p>
     6349
     6350<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span
     6351style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     6352"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6353</span></span></span><![endif]><b>Pair Distance </b>– this is used as the
     6354preliminary step in creating a “beads” model for the shape of a protein and
     6355gives the distribution of all interatomic vectors within the protein.</span></p>
     6356
     6357<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span
     6358style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:
     6359"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6360</span></span></span><![endif]><b>Shapes </b>– after a Pairs Distance
     6361distribution has been obtained, this develops a bead model for the protein
     6362shape that best satisfies the pair distance distribution using the </span><a
     6363href="https://doi.org/10.1107/S1600576719009774"><span style='mso-bookmark:
     6364SASD_Models'>SHAPES</span><span style='mso-bookmark:SASD_Models'></span></a><span
     6365style='mso-bookmark:SASD_Models'> python algorithm developed by J. Badger.</span></p>
     6366
     6367<h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I
     6368do here?<o:p></o:p></span></h5>
     6369
     6370<p class=MsoListParagraphCxSpFirst><span style='mso-bookmark:SASD_Models'>Menu
     6371Models –</span></p>
     6372
     6373<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     6374auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:
     6375SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     6376style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6377</span></span></span><![endif]><b>Add</b> – this adds a distribution to a
     6378Particle Fit model</span></p>
     6379
     6380<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     6381auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:
     6382SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     6383style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6384</span></span></span><![endif]><b>Fit</b> – this does the fitting of the model
     6385to the small angle data or bead model to the Pair Distance distribution (Shapes
     6386only).</span></p>
     6387
     6388<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     6389auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:
     6390SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     6391style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6392</span></span></span><![endif]><b>Undo</b> – reverses the last fit operation.
     6393Can only be done once for a given fit result.</span></p>
     6394
     6395<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     6396auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:
     6397SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     6398style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6399</span></span></span><![endif]><b>Sequential Fit</b> – does the fit to a
     6400sequence of SAD data. All must have the same model description.</span></p>
     6401
     6402<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     6403auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:
     6404SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
     6405style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6406</span></span></span><![endif]><b>Copy</b> – this copies the current model
     6407description to other SASD histograms</span></p>
     6408
     6409<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     6410text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:SASD_Models'><![if !supportLists]><span
     6411style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     6412style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Copy
     6413flags</b> – this copies refinement flags from the current model to other SASD
     6414histograms with the same model.</span></p>
    56846415
    56856416<span style='mso-bookmark:SASD_Models'></span>
     
    56896420<a name=REFD>REFD</a><o:p></o:p></span></h2>
    56906421
    5691 <h4><span style='mso-fareast-font-family:"Times New Roman"'>Comments<o:p></o:p></span></h4>
    5692 
    5693 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment
    5694 lines found above the QIE table when the reflectometry data file was read by
    5695 GSAS-II. If you are lucky, there will be useful information here (e.g. sample
    5696 name, date collected, wavelength used, etc.). If not, this window will be
    5697 blank. The text is read-only.</p>
    5698 
    5699 <h4><a name="REFD_Limits">Limits</a></h4>
     6422<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'><span
     6423style='mso-fareast-font-family:"Times New Roman"'>Comments<o:p></o:p></span></h4>
     6424
     6425<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'>This
     6426window shows whatever comment lines found above the QIE table when the
     6427reflectometry data file was read by GSAS-II. If you are lucky, there will be
     6428useful information here (<span class=GramE>e.g.</span> sample name, date
     6429collected, wavelength used, etc.). If not, this window will be blank. The text
     6430is read-only.</p>
     6431
     6432<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
     6433name="REFD_Limits">Limits</a></h4>
     6434
     6435<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
     6436style='mso-bookmark:REFD_Limits'>This window shows the limits in position to be
     6437used in any fitting for this reflectivity pattern. The ‘original’ values are
     6438obtained from the minimum &amp; maximum values in the reflectivity pattern. The
     6439‘new’ values determine the range of data that will be used in fitting. Units
     6440are Q(</span><span style='mso-bookmark:REFD_Limits'><span style='font-family:
     6441"Calibri",sans-serif'>Å</span><sup>-1</sup>) for CW data.</span></p>
     6442
     6443<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
     6444style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>What
     6445can I do here?<o:p></o:p></span></span></h5>
     6446
     6447<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
     6448style='mso-bookmark:REFD_Limits'>You can change the &quot;new&quot; values for <span
     6449class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change
     6450the upper and lower <span class=SpellE>Tmin</span> values by clicking on the
     6451appropriate vertical line and dragging it to the right or left or by typing
     6452values into the data window. </span></p>
     6453
     6454<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
     6455style='mso-bookmark:REFD_Limits'>Menu ‘<b>Edit Limits</b>’ </span></p>
     6456
     6457<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
     6458style='mso-bookmark:REFD_Limits'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
     6459style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p>
     6460
     6461<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
     6462style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>this
     6463copies the limits shown to other selected powder patterns. If used, a dialog
     6464box (Copy Parameters) will appear showing the list of available powder
     6465patterns, you can copy the limits parameters to any or all of them; select
     6466‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’
     6467to cancel the operation. <o:p></o:p></span></span></p>
     6468
     6469<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'><span
     6470style='mso-bookmark:REFD_Limits'>Instrument Parameters</span></h4>
     6471
     6472<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
     6473style='mso-bookmark:REFD_Limits'>This window shows the relevant instrument
     6474parameter for reflectivity data; namely a wavelength needed to properly
     6475calculate resonant scattering factors for x-rays or neutrons for the substances
     6476used in the reflectometry sample. It is not refinable.</span></p>
     6477
     6478<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
     6479style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>What
     6480can I do here?</span></span><span style='mso-bookmark:REFD_Limits'><span
     6481class=MsoHyperlink><span style='color:#00B0F0;text-decoration:none;text-underline:
     6482none'><o:p></o:p></span></span></span></h5>
     6483
     6484<p class=MsoNormal style='text-indent:.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
     6485style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><span
     6486style='mso-tab-count:1'>         </span>1. Menu ‘<b style='mso-bidi-font-weight:
     6487normal'>Operations</b>’ – <span class=MsoHyperlink><span style='color:windowtext;
     6488text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
     6489
     6490<p class=MsoListParagraph style='margin-left:1.0in;mso-add-space:auto;
     6491text-indent:-.25in;mso-list:l6 level2 lfo17;tab-stops:list 1.0in'><span
     6492style='mso-bookmark:REFD_Limits'><![if !supportLists]><span style='mso-fareast-font-family:
     6493"Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6494</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     6495style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
     6496style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>
     6497– this copies the wavelength shown to other selected </span>reflectivity </span><span
     6498style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>data.
     6499If used, a dialog box (Copy parameters) will appear showing the list of
     6500available </span>reflectivity </span><span style='mso-bookmark:REFD_Limits'><span
     6501style='mso-fareast-font-family:"Times New Roman"'>data, you can copy the
     6502wavelength to any or all of them; select ‘All’ to copy them to all patterns.
     6503Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. </span></span></p>
     6504
     6505<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
     6506style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>2.
     6507You can change the wavelength.</span></span></p>
    57006508
    57016509<span style='mso-bookmark:REFD_Limits'></span>
    57026510
    5703 <h4><a name="REFD_Substances">Substances</a></h4>
     6511<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
     6512name="REFD_Substances">Substances</a></h4>
    57046513
    57056514<span style='mso-bookmark:REFD_Substances'></span>
    57066515
    5707 <h4><a name="REFD_Sample_Parameters">Sample Parameters</a></h4>
     6516<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'><a
     6517name="REFD_Sample_Parameters">This window shows the substances that make up the
     6518reflectometry sample. By default, “vacuum” and “unit scatterer” are included;
     6519others can be added as needed. The reflectometry model is then constructed from
     6520layers of these substances.</a></p>
     6521
     6522<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
     6523style='mso-bookmark:REFD_Sample_Parameters'><span style='mso-fareast-font-family:
     6524"Times New Roman"'>What can I do here?</span></span><span style='mso-bookmark:
     6525REFD_Sample_Parameters'><span class=MsoHyperlink><span style='color:#00B0F0;
     6526text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h5>
     6527
     6528<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
     6529text-indent:-.25in;mso-list:l19 level1 lfo18;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
     6530style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6531style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     6532style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu ‘<b>Edit
     6533substance</b>’ –</span></p>
     6534
     6535<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6536auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6537style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6538style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     6539style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Load
     6540substance</b> – select from a suite of various substance predefined by GSAS-II
     6541as defined in <b>GSASII/Substances.py</b>. You may add to this list by adding a
     6542file, UserSubstances.py, by following the substance format as described in
     6543Substances.py. Place your UserSubstances.py in the GSAS-II directory.</span></p>
     6544
     6545<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6546auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6547style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6548style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     6549style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Reload
     6550substances</b> – this recomputes the scattering contrast data for the
     6551substances.</span></p>
     6552
     6553<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6554auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6555style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6556style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     6557style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Add
     6558substance</b> – this allows one to enter a new substance that is not among the previously
     6559defined ones. Give it a name, element composition and volume/density; GSAS-II
     6560will compute the scattering contrast data for it.</span></p>
     6561
     6562<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6563auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6564style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6565style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     6566style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Copy
     6567substances</b> – this allows one to copy these defined substances to other
     6568small angle data histograms.</span></p>
     6569
     6570<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6571auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6572style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6573style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     6574style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Delete
     6575substance</b> – this allows one to remove any substance but not vacuum or unit
     6576scatterer.</span></p>
     6577
     6578<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6579auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6580style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6581style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     6582style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     6583</span></span></span><![endif]><b>Add elements</b> – this allows one to add new
     6584element types to a selected substance.</span></p>
     6585
     6586<p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space:
     6587auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span
     6588style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6589style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     6590style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Delete
     6591elements</b> – this allows one to remove elements from a substance.</span></p>
     6592
     6593<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
     6594text-indent:-.25in;mso-list:l19 level1 lfo18;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
     6595style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span
     6596style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     6597style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You can
     6598edit the composition by changing the number of each kind of element and change
     6599the sum of atomic volumes or the material density.</span></p>
     6600
     6601<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'><span
     6602style='mso-bookmark:REFD_Sample_Parameters'>Sample Parameters</span></h4>
    57086603
    57096604<span style='mso-bookmark:REFD_Sample_Parameters'></span>
    57106605
    5711 <h4><a name="REFD_Models">Models</a></h4>
     6606<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'><a
     6607name="REFD_Models"><span style='mso-fareast-font-family:"Times New Roman"'>This
     6608window shows the various sample-dependent parameters for the selected
     6609reflectometry pattern. All values shown in this window can be edited. Note that
     6610the last three parameters (named </span></a><span class=SpellE><span
     6611style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>FreePrm<i>X</i></span></span></span><span
     6612style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>,
     6613<i>X</i>=1,2,3) have labels that can be changed. If changed in one histogram,
     6614the same label is used for all histograms. When a label is changed, the
     6615Comments tree item for each REFD histogram is searched for a matching
     6616&quot;Label=value&quot; pair (differences in letter case between the two label
     6617strings is ignored). When found, the value is converted to a float and saved as
     6618the appropriate Sample Parameter. </span></span></p>
     6619
     6620<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
     6621style='mso-bookmark:REFD_Models'>What can I do here?</span></h5>
     6622
     6623<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'><span
     6624style='mso-bookmark:REFD_Models'><b>Command</b> Menu items</span></p>
     6625
     6626<p style='margin-left:.85in;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
     6627style='mso-bookmark:REFD_Models'>In this window you can change parameters
     6628associated with a histogram. This histogram scale factor is ignored for </span><span
     6629style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>REFD</span>.
     6630Remaining parameters are of use for parametric studies and may be changed with
     6631the menu commands described here. </span></p>
     6632
     6633<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
     6634style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Set
     6635scale<o:p></o:p></span></b></span></p>
     6636
     6637<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
     6638style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Rescales
     6639a pattern by multiplying by the current scale factor. Scale factor is then set
     6640= 1.0. Useful for stitching together partial REFD scans<o:p></o:p></span></span></p>
     6641
     6642<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
     6643style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Load<o:p></o:p></span></b></span></p>
     6644
     6645<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
     6646style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
     6647loads sample parameters from a previously <span class=GramE>saved .<span
     6648class=SpellE>samprm</span></span> file. <o:p></o:p></span></span></p>
     6649
     6650<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
     6651style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Save<o:p></o:p></span></b></span></p>
     6652
     6653<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
     6654style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
     6655saves the sample parameters to a file with the <span class=GramE>extension ’</span>.<span
     6656class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name
     6657of the file to be written. <o:p></o:p></span></span></p>
     6658
     6659<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
     6660style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy<o:p></o:p></span></b></span></p>
     6661
     6662<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
     6663style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
     6664copies the sample parameters shown to other selected REFD patterns. If used, a
     6665dialog box (Copy parameters) will appear showing the list of available powder
     6666patterns, you can copy the sample parameters to any or all of them; select
     6667‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’
     6668to cancel the operation. <o:p></o:p></span></span></p>
     6669
     6670<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
     6671style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     6672selected...<o:p></o:p></span></b></span></p>
     6673
     6674<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
     6675style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
     6676copies only the sample parameter that are selected to other selected REFD
     6677patterns but is otherwise <span class=GramE>similar to</span> &quot;Copy&quot;.
     6678<o:p></o:p></span></span></p>
     6679
     6680<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
     6681style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     6682flags<o:p></o:p></span></b></span></p>
     6683
     6684<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
     6685style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>(Not
     6686valid for REFD). <o:p></o:p></span></span></p>
     6687
     6688<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
     6689style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Set
     6690one value<o:p></o:p></span></b></span></p>
     6691
     6692<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
     6693style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This
     6694is used to set a single selected sample parameter for a selected set of REFD
     6695histograms. The same value can be used for all <span class=GramE>histograms</span>
     6696or a dialog can be used to provide a table where you can set the values
     6697differently for each of selected histograms. <o:p></o:p></span></span></p>
     6698
     6699<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
     6700style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Load
     6701all<o:p></o:p></span></b></span></p>
     6702
     6703<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
     6704style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Reads
     6705a file containing a table of sample parameters and copies them to matching REFD
     6706entries. The file will look something like the example here: <o:p></o:p></span></span></p>
     6707
     6708<pre style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'><o:p>&nbsp;</o:p></span></pre><pre
     6709style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'>       </span>temperature pressure ignore-<span
     6710class=GramE>me<span style='mso-spacerun:yes'>  </span>humidity</span></span></pre><pre
     6711style='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
     6712style='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>
     6713
     6714<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
     6715style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note
     6716that the first line(s) in the file can be a header, but each header line must
     6717start marked with a hash (#). A header is not required. &quot;Columns&quot; in
     6718the table are separated by one or more delimiters (which may be a comma, <span
     6719class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span
     6720class=GramE>as long as</span> each entry is spaced by at least one delimiter.
     6721The first column in the table is used to look up REFD entries where the initial
     6722space-delimited string after the REFD tag (&quot;<span class=SpellE>myfile</span>&quot;
     6723in &quot; REFD <span class=SpellE>myfile</span> AZM=180...&quot;) must match
     6724the table. Subsequent columns can then be mapped to sample parameters or can be
     6725ignored, using a dialog window. <o:p></o:p></span></span></p>
     6726
     6727<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
     6728style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Rescale
     6729all<o:p></o:p></span></b></span></p>
     6730
     6731<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
     6732style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Allows
     6733a series of selected REFD histograms to be put on a common scale by integrating
     6734them over a specific Q region and then scaling them so that the integration
     6735range will match the first pattern. (May not be valid for REFD)<o:p></o:p></span></span></p>
     6736
     6737<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'><span
     6738style='mso-bookmark:REFD_Models'>Models</span></h4>
     6739
     6740<p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>A
     6741reflectometry model is composed of a sequence of layers beginning with the
     6742medium (“<span class=SpellE>superphase</span>”) as the top layer in which the
     6743incident and scattered radiation paths are located (usually “vacuum” = air or
     6744other gasses) and ending with the bottom layer (“substrate”) upon which the
     6745sample layers have been deposited. The substrate <span class=GramE>is
     6746considered to be</span> “infinite” in thickness. The sample layers in between are
     6747each defined as a particular substance with a thickness and upper surface “roughness”.
     6748The surface roughness describes the possibility of an interlayer mixing with
     6749the previous layer. Their scattering density can also be scaled and could
     6750include polarized magnetic neutron scatterers. The layer sequence is defined so
     6751that complex or multiple layers can be defined.</span></p>
     6752
     6753<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
     6754style='mso-bookmark:REFD_Models'>What can I do here?</span></h5>
     6755
     6756<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'><span
     6757style='mso-bookmark:REFD_Models'><b>Command</b> Menu items –</span></p>
     6758
     6759<p style='margin-left:76.5pt;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
     6760style='mso-bookmark:REFD_Models'><b>Fit – </b>This<b> </b>attempts a refinement
     6761by one of 4 different methods of the reflectometry model to the data.<br>
     6762<b>Undo</b> – This reverses the result of a bad refinement; can only be done
     6763once.<br>
     6764<b>Sequential fit</b> – This attempts a fit for a sequence of REFD patterns;
     6765each has their own model description so one should ensure they are all similar.<br>
     6766<b>Copy</b> – Copy the present model to other REFD patterns.<br>
     6767<b>Plot</b> – Plot the scattering length density (SLD) with respect to the
     6768distance from the top surface in </span><span style='mso-bookmark:REFD_Models'><span
     6769style='font-family:"Calibri",sans-serif'>Å</span>. Results from multiple REFD
     6770fits can be superimposed</span></p>
    57126771
    57136772<span style='mso-bookmark:REFD_Models'></span>
     
    57546813<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
    57556814style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on
    5756 Windows, Linux and Macintosh/OS X computers, but the GUI follows the native
    5757 style of Mac OS X. On Windows and some versions of Linux, the menu bars appears
    5758 on top of the main window. On the Mac, the menu appears at the location that
    5759 has been configured for menus (usually at the top of the screen). GSAS-II
    5760 defines actions for both the left and right buttons on a two-button mouse, If a
    5761 two or three-button mouse is used with a Mac, these mouse buttons will work as
    5762 intended. If using a Mac touchpad or single-button mouse, clicking the touchpad
    5763 or mouse button will generate a &quot;left button&quot; click. Hold down the
    5764 control-key to generate a &quot;right button&quot; click. <o:p></o:p></span></p>
     6815Windows, <span class=GramE>Linux</span> and Macintosh/OS X computers, but the
     6816GUI follows the native style of Mac OS X. On Windows and some versions of
     6817Linux, the menu bars <span class=GramE>appears</span> on top of the main
     6818window. On the Mac, the menu appears at the location that has been configured
     6819for menus (usually at the top of the screen). GSAS-II defines actions for both
     6820the left and right buttons on a two-button mouse, If a two or three-button
     6821mouse is used with a Mac, these mouse buttons will work as intended. If using a
     6822Mac touchpad or single-button mouse, clicking the touchpad or mouse button will
     6823generate a &quot;left button&quot; click. Hold down the control-key to generate
     6824a &quot;right button&quot; click. <o:p></o:p></span></p>
    57656825
    57666826<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
     
    57686828
    57696829<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
    5770 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides a number of
    5771 configuration settings that can be changed via variables that can be set and
    5772 saved. These are controlled in the File/Preferences menu item (on Mac the
    5773 Preferences menu is found in the usual place on Macs, in the main application
    5774 menu). These settings are optionally saved from for subsequent runs in a file
    5775 named </span><tt><span style='font-size:10.0pt'>config.py</span></tt><span
    5776 style='mso-fareast-font-family:"Times New Roman"'>. More information about this
    5777 can be found in the <a
     6830style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides <span
     6831class=GramE>a number of</span> configuration settings that can be changed via
     6832variables that can be set and saved. These are controlled in the
     6833File/Preferences menu item (on Mac the Preferences menu is found in the usual
     6834place on Macs, in the main application menu). These settings are optionally
     6835saved from for subsequent runs in a file named </span><tt><span
     6836style='font-size:10.0pt'>config.py</span></tt><span style='mso-fareast-font-family:
     6837"Times New Roman"'>. More information about this can be found in the <a
    57786838href="https://gsas-ii.readthedocs.io/en/latest/GSASIIutil.html#module-config_example">appropriate
    57796839section of the Programmer's documentation</a>. <o:p></o:p></span></p>
     
    57916851
    57926852<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
    5793 name=fullrmc><strong>Access to fullrmc</strong></a></h3>
     6853name=fullrmc><strong>Access to </strong></a><span class=SpellE><span
     6854style='mso-bookmark:fullrmc'><strong>fullrmc</strong></span></span><span
     6855style='mso-bookmark:fullrmc'></span></h3>
    57946856
    57956857<span style='mso-bookmark:fullrmc'></span>
    57966858
    57976859<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
    5798 fullrmc program is a large-box pair distribution function modeling library
    5799 developed by Bachir Aoun [&quot;Fullrmc, a Rigid Body Reverse Monte Carlo
    5800 Modeling Package Enabled with Machine Learning and Artificial
    5801 Intelligence&quot;, B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 37,
    5802 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>].
    5803 Extensive information about fullrmc is found, including a number of explanatory
    5804 videos, along with the source code on GitHub: <a
    5805 href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>.
    5806 Use of fullrmc requires a set of Python packages that can be installed along
    5807 with the packages needed for GSAS-II, but Windows and MacOS users will likely
    5808 find it easier to install a pre-compiled version of fullrmc by downloading it <a
     6860<span class=SpellE>fullrmc</span> program is a large-box pair distribution
     6861function modeling library developed by Bachir Aoun [&quot;<span class=SpellE>Fullrmc</span>,
     6862a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning
     6863and Artificial Intelligence&quot;, B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>,
     686437, 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>].
     6865Extensive information about <span class=SpellE>fullrmc</span> is found,
     6866including <span class=GramE>a number of</span> explanatory videos, along with
     6867the source code on GitHub: <a href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>.
     6868Use of <span class=SpellE>fullrmc</span> requires a set of Python packages that
     6869can be installed along with the packages needed for GSAS-II, but Windows and
     6870MacOS users will likely find it easier to install a pre-compiled version of <span
     6871class=SpellE>fullrmc</span> by downloading it <a
    58096872href="https://drive.google.com/drive/folders/10hxmQviKoMaW9R4MxsaiDyPSretxr_P7">from
    5810 here</a>. To locate a version of Python containing fullrmc, the following
    5811 locations are checked (in the order specified): </p>
     6873here</a>. To locate a version of Python containing <span class=SpellE>fullrmc</span>,
     6874the following locations are checked (in the order specified): </p>
    58126875
    58136876<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5814 margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11;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
     6877margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;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
    58156878style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    58166879style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    58176880style='mso-fareast-font-family:"Times New Roman"'>The GSAS-II <a
    5818 href="#Preferences">configuration variable</a> </span><tt><span
    5819 style='font-size:10.0pt'>fullrmc_exec</span></tt><span style='mso-fareast-font-family:
     6881href="#Preferences">configuration variable</a> </span><span class=SpellE><tt><span
     6882style='font-size:10.0pt'>fullrmc_exec</span></tt></span><span style='mso-fareast-font-family:
    58206883"Times New Roman"'> can point to a Python image. <o:p></o:p></span></p>
    58216884
    58226885<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5823 margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11;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
     6886margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;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
    58246887style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    58256888style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5826 style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter
    5827 running GSAS-II is checked if fullrmc can be imported <o:p></o:p></span></p>
     6889style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter running
     6890GSAS-II is checked if <span class=SpellE>fullrmc</span> can be imported <o:p></o:p></span></p>
    58286891
    58296892<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5830 margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11;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
     6893margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;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
    58316894style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    58326895style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     
    58356898GSAS-II binaries are found, the current default location and all directories in
    58366899the system path are all checked for a file named </span><tt><span
    5837 style='font-size:10.0pt'>&quot;fullrmc*macOS*i386-64bit&quot;</span></tt><span
     6900style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*macOS*i386-64bit&quot;</span></tt><span
    58386901style='mso-fareast-font-family:"Times New Roman"'> (MacOS), </span><tt><span
    5839 style='font-size:10.0pt'>&quot;fullrmc*.exe&quot;</span></tt><span
     6902style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*.exe&quot;</span></tt><span
    58406903style='mso-fareast-font-family:"Times New Roman"'> (Windows) or </span><tt><span
    5841 style='font-size:10.0pt'>&quot;fullrmc*&quot;</span></tt><span
     6904style='font-size:10.0pt'>&quot;<span class=SpellE>fullrmc</span>*&quot;</span></tt><span
    58426905style='mso-fareast-font-family:"Times New Roman"'> (Linux). <o:p></o:p></span></p>
    58436906
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