Changeset 4971


Ignore:
Timestamp:
Jun 22, 2021 5:22:02 PM (4 months ago)
Author:
vondreele
Message:
 
Location:
trunk/help
Files:
28 added
21 deleted
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/help/gsasII-phase.html

    r4969 r4971  
    2424 <o:DocumentProperties>
    2525  <o:Author>Von Dreele</o:Author>
    26   <o:LastAuthor>Toby, Brian H.</o:LastAuthor>
    27   <o:Revision>25</o:Revision>
    28   <o:TotalTime>5122</o:TotalTime>
     26  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
     27  <o:Revision>31</o:Revision>
     28  <o:TotalTime>5325</o:TotalTime>
    2929  <o:Created>2021-06-20T02:30:00Z</o:Created>
    30   <o:LastSaved>2021-06-22T16:05:00Z</o:LastSaved>
    31   <o:Pages>22</o:Pages>
    32   <o:Words>8277</o:Words>
    33   <o:Characters>47182</o:Characters>
     30  <o:LastSaved>2021-06-22T22:15:00Z</o:LastSaved>
     31  <o:Pages>1</o:Pages>
     32  <o:Words>8400</o:Words>
     33  <o:Characters>47880</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
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     35  <o:Lines>399</o:Lines>
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     37  <o:CharactersWithSpaces>56168</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
    4242 </o:OfficeDocumentSettings>
    4343</xml><![endif]-->
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    45 target="gsasII-phase_files/props055.xml">
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    1681         margin-left:2.5in;
    1682         text-indent:-.25in;
    1683         font-family:Symbol;}
     1639        {mso-level-number-format:alpha-lower;
     1640        mso-level-tab-stop:2.0in;
     1641        mso-level-number-position:left;
     1642        text-indent:-.25in;}
    16841643@list l5:level5
    1685         {mso-level-number-format:bullet;
    1686         mso-level-text:o;
    1687         mso-level-tab-stop:none;
    1688         mso-level-number-position:left;
    1689         margin-left:3.0in;
    1690         text-indent:-.25in;
    1691         font-family:"Courier New";}
     1644        {mso-level-tab-stop:2.5in;
     1645        mso-level-number-position:left;
     1646        text-indent:-.25in;}
    16921647@list l5:level6
    1693         {mso-level-number-format:bullet;
    1694         mso-level-text:;
    1695         mso-level-tab-stop:none;
    1696         mso-level-number-position:left;
    1697         margin-left:3.5in;
    1698         text-indent:-.25in;
    1699         font-family:Wingdings;}
     1648        {mso-level-tab-stop:3.0in;
     1649        mso-level-number-position:left;
     1650        text-indent:-.25in;}
    17001651@list l5:level7
    1701         {mso-level-number-format:bullet;
    1702         mso-level-text:;
    1703         mso-level-tab-stop:none;
    1704         mso-level-number-position:left;
    1705         margin-left:4.0in;
    1706         text-indent:-.25in;
    1707         font-family:Symbol;}
     1652        {mso-level-tab-stop:3.5in;
     1653        mso-level-number-position:left;
     1654        text-indent:-.25in;}
    17081655@list l5:level8
    1709         {mso-level-number-format:bullet;
    1710         mso-level-text:o;
    1711         mso-level-tab-stop:none;
    1712         mso-level-number-position:left;
    1713         margin-left:4.5in;
    1714         text-indent:-.25in;
    1715         font-family:"Courier New";}
     1656        {mso-level-tab-stop:4.0in;
     1657        mso-level-number-position:left;
     1658        text-indent:-.25in;}
    17161659@list l5:level9
    1717         {mso-level-number-format:bullet;
    1718         mso-level-text:;
    1719         mso-level-tab-stop:none;
    1720         mso-level-number-position:left;
    1721         margin-left:5.0in;
    1722         text-indent:-.25in;
    1723         font-family:Wingdings;}
     1660        {mso-level-tab-stop:4.5in;
     1661        mso-level-number-position:left;
     1662        text-indent:-.25in;}
    17241663@list l6
    1725         {mso-list-id:617220658;
    1726         mso-list-type:hybrid;
    1727         mso-list-template-ids:1177170962 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
     1664        {mso-list-id:1005204035;
     1665        mso-list-template-ids:-445226636;}
    17281666@list l6:level1
    17291667        {mso-level-tab-stop:none;
    17301668        mso-level-number-position:left;
     1669        margin-left:63.8pt;
    17311670        text-indent:-.25in;}
    17321671@list l6:level2
    1733         {mso-level-tab-stop:1.0in;
    1734         mso-level-number-position:left;
    1735         text-indent:-.25in;}
    1736 @list l6:level3
    1737         {mso-level-tab-stop:1.5in;
    1738         mso-level-number-position:left;
    1739         text-indent:-.25in;}
    1740 @list l6:level4
    1741         {mso-level-tab-stop:2.0in;
    1742         mso-level-number-position:left;
    1743         text-indent:-.25in;}
    1744 @list l6:level5
    1745         {mso-level-tab-stop:2.5in;
    1746         mso-level-number-position:left;
    1747         text-indent:-.25in;}
    1748 @list l6:level6
    1749         {mso-level-tab-stop:3.0in;
    1750         mso-level-number-position:left;
    1751         text-indent:-.25in;}
    1752 @list l6:level7
    1753         {mso-level-tab-stop:3.5in;
    1754         mso-level-number-position:left;
    1755         text-indent:-.25in;}
    1756 @list l6:level8
    1757         {mso-level-tab-stop:4.0in;
    1758         mso-level-number-position:left;
    1759         text-indent:-.25in;}
    1760 @list l6:level9
    1761         {mso-level-tab-stop:4.5in;
    1762         mso-level-number-position:left;
    1763         text-indent:-.25in;}
    1764 @list l7
    1765         {mso-list-id:885795814;
    1766         mso-list-type:hybrid;
    1767         mso-list-template-ids:-1253415012 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
    1768 @list l7:level1
    1769         {mso-level-number-format:bullet;
    1770         mso-level-text:;
    1771         mso-level-tab-stop:none;
    1772         mso-level-number-position:left;
    1773         margin-left:.25in;
    1774         text-indent:-.25in;
    1775         font-family:Symbol;}
    1776 @list l7:level2
    1777         {mso-level-number-format:bullet;
    1778         mso-level-text:o;
    1779         mso-level-tab-stop:none;
    1780         mso-level-number-position:left;
    1781         margin-left:.75in;
    1782         text-indent:-.25in;
    1783         font-family:"Courier New";}
    1784 @list l7:level3
    1785         {mso-level-number-format:bullet;
    1786         mso-level-text:;
    1787         mso-level-tab-stop:none;
    1788         mso-level-number-position:left;
    1789         margin-left:1.25in;
    1790         text-indent:-.25in;
    1791         font-family:Wingdings;}
    1792 @list l7:level4
    1793         {mso-level-number-format:bullet;
    1794         mso-level-text:;
    1795         mso-level-tab-stop:none;
    1796         mso-level-number-position:left;
    1797         margin-left:1.75in;
    1798         text-indent:-.25in;
    1799         font-family:Symbol;}
    1800 @list l7:level5
    1801         {mso-level-number-format:bullet;
    1802         mso-level-text:o;
    1803         mso-level-tab-stop:none;
    1804         mso-level-number-position:left;
    1805         margin-left:2.25in;
    1806         text-indent:-.25in;
    1807         font-family:"Courier New";}
    1808 @list l7:level6
    1809         {mso-level-number-format:bullet;
    1810         mso-level-text:;
    1811         mso-level-tab-stop:none;
    1812         mso-level-number-position:left;
    1813         margin-left:2.75in;
    1814         text-indent:-.25in;
    1815         font-family:Wingdings;}
    1816 @list l7:level7
    1817         {mso-level-number-format:bullet;
    1818         mso-level-text:;
    1819         mso-level-tab-stop:none;
    1820         mso-level-number-position:left;
    1821         margin-left:3.25in;
    1822         text-indent:-.25in;
    1823         font-family:Symbol;}
    1824 @list l7:level8
    1825         {mso-level-number-format:bullet;
    1826         mso-level-text:o;
    1827         mso-level-tab-stop:none;
    1828         mso-level-number-position:left;
    1829         margin-left:3.75in;
    1830         text-indent:-.25in;
    1831         font-family:"Courier New";}
    1832 @list l7:level9
    1833         {mso-level-number-format:bullet;
    1834         mso-level-text:;
    1835         mso-level-tab-stop:none;
    1836         mso-level-number-position:left;
    1837         margin-left:4.25in;
    1838         text-indent:-.25in;
    1839         font-family:Wingdings;}
    1840 @list l8
    1841         {mso-list-id:919948450;
    1842         mso-list-template-ids:-445226636;}
    1843 @list l8:level1
    1844         {mso-level-tab-stop:none;
    1845         mso-level-number-position:left;
    1846         text-indent:-.25in;}
    1847 @list l8:level2
    1848         {mso-level-number-format:alpha-lower;
    1849         mso-level-tab-stop:1.0in;
    1850         mso-level-number-position:left;
    1851         text-indent:-.25in;}
    1852 @list l8:level3
    1853         {mso-level-tab-stop:1.5in;
    1854         mso-level-number-position:left;
    1855         text-indent:-.25in;}
    1856 @list l8:level4
    1857         {mso-level-number-format:alpha-lower;
    1858         mso-level-tab-stop:2.0in;
    1859         mso-level-number-position:left;
    1860         text-indent:-.25in;}
    1861 @list l8:level5
    1862         {mso-level-tab-stop:2.5in;
    1863         mso-level-number-position:left;
    1864         text-indent:-.25in;}
    1865 @list l8:level6
    1866         {mso-level-tab-stop:3.0in;
    1867         mso-level-number-position:left;
    1868         text-indent:-.25in;}
    1869 @list l8:level7
    1870         {mso-level-tab-stop:3.5in;
    1871         mso-level-number-position:left;
    1872         text-indent:-.25in;}
    1873 @list l8:level8
    1874         {mso-level-tab-stop:4.0in;
    1875         mso-level-number-position:left;
    1876         text-indent:-.25in;}
    1877 @list l8:level9
    1878         {mso-level-tab-stop:4.5in;
    1879         mso-level-number-position:left;
    1880         text-indent:-.25in;}
    1881 @list l9
    1882         {mso-list-id:1005204035;
    1883         mso-list-template-ids:-445226636;}
    1884 @list l9:level1
    1885         {mso-level-tab-stop:none;
    1886         mso-level-number-position:left;
    1887         margin-left:63.8pt;
    1888         text-indent:-.25in;}
    1889 @list l9:level2
    18901672        {mso-level-number-format:alpha-lower;
    18911673        mso-level-tab-stop:99.8pt;
     
    18931675        margin-left:99.8pt;
    18941676        text-indent:-.25in;}
    1895 @list l9:level3
     1677@list l6:level3
    18961678        {mso-level-tab-stop:135.8pt;
    18971679        mso-level-number-position:left;
    18981680        margin-left:135.8pt;
    18991681        text-indent:-.25in;}
    1900 @list l9:level4
     1682@list l6:level4
    19011683        {mso-level-number-format:alpha-lower;
    19021684        mso-level-tab-stop:171.8pt;
     
    19041686        margin-left:171.8pt;
    19051687        text-indent:-.25in;}
    1906 @list l9:level5
     1688@list l6:level5
    19071689        {mso-level-tab-stop:207.8pt;
    19081690        mso-level-number-position:left;
    19091691        margin-left:207.8pt;
    19101692        text-indent:-.25in;}
    1911 @list l9:level6
     1693@list l6:level6
    19121694        {mso-level-tab-stop:243.8pt;
    19131695        mso-level-number-position:left;
    19141696        margin-left:243.8pt;
    19151697        text-indent:-.25in;}
    1916 @list l9:level7
     1698@list l6:level7
    19171699        {mso-level-tab-stop:279.8pt;
    19181700        mso-level-number-position:left;
    19191701        margin-left:279.8pt;
    19201702        text-indent:-.25in;}
    1921 @list l9:level8
     1703@list l6:level8
    19221704        {mso-level-tab-stop:315.8pt;
    19231705        mso-level-number-position:left;
    19241706        margin-left:315.8pt;
    19251707        text-indent:-.25in;}
    1926 @list l9:level9
     1708@list l6:level9
    19271709        {mso-level-tab-stop:351.8pt;
    19281710        mso-level-number-position:left;
    19291711        margin-left:351.8pt;
    19301712        text-indent:-.25in;}
    1931 @list l10
     1713@list l7
    19321714        {mso-list-id:1074664733;
    19331715        mso-list-type:hybrid;
    19341716        mso-list-template-ids:-861403150 1141245230 67698713 67698703 67698703 67698713 67698715 67698703 67698713 67698715;}
    1935 @list l10:level1
     1717@list l7:level1
    19361718        {mso-level-number-format:alpha-lower;
    19371719        mso-level-tab-stop:none;
     
    19401722        text-indent:-.25in;
    19411723        mso-ansi-font-weight:normal;}
    1942 @list l10:level2
     1724@list l7:level2
    19431725        {mso-level-number-format:alpha-lower;
    19441726        mso-level-tab-stop:none;
    19451727        mso-level-number-position:left;
    19461728        text-indent:-.25in;}
    1947 @list l10:level3
     1729@list l7:level3
    19481730        {mso-level-tab-stop:1.5in;
    19491731        mso-level-number-position:left;
    19501732        text-indent:-.25in;}
    1951 @list l10:level4
     1733@list l7:level4
    19521734        {mso-level-tab-stop:2.0in;
    19531735        mso-level-number-position:left;
    19541736        text-indent:-.25in;}
    1955 @list l10:level5
     1737@list l7:level5
    19561738        {mso-level-tab-stop:2.5in;
    19571739        mso-level-number-position:left;
    19581740        text-indent:-.25in;}
    1959 @list l10:level6
     1741@list l7:level6
    19601742        {mso-level-tab-stop:3.0in;
    19611743        mso-level-number-position:left;
    19621744        text-indent:-.25in;}
    1963 @list l10:level7
     1745@list l7:level7
    19641746        {mso-level-tab-stop:3.5in;
    19651747        mso-level-number-position:left;
    19661748        text-indent:-.25in;}
    1967 @list l10:level8
     1749@list l7:level8
    19681750        {mso-level-tab-stop:4.0in;
    19691751        mso-level-number-position:left;
    19701752        text-indent:-.25in;}
    1971 @list l10:level9
     1753@list l7:level9
    19721754        {mso-level-tab-stop:4.5in;
    19731755        mso-level-number-position:left;
    19741756        text-indent:-.25in;}
    1975 @list l11
     1757@list l8
    19761758        {mso-list-id:1323200535;
    19771759        mso-list-type:hybrid;
    19781760        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1979 @list l11:level1
     1761@list l8:level1
    19801762        {mso-level-number-format:alpha-lower;
    19811763        mso-level-tab-stop:none;
     
    19831765        margin-left:1.0in;
    19841766        text-indent:-.25in;}
    1985 @list l11:level2
     1767@list l8:level2
    19861768        {mso-level-tab-stop:1.0in;
    19871769        mso-level-number-position:left;
    19881770        text-indent:-.25in;}
    1989 @list l11:level3
     1771@list l8:level3
    19901772        {mso-level-tab-stop:1.5in;
    19911773        mso-level-number-position:left;
    19921774        text-indent:-.25in;}
    1993 @list l11:level4
     1775@list l8:level4
    19941776        {mso-level-tab-stop:2.0in;
    19951777        mso-level-number-position:left;
    19961778        text-indent:-.25in;}
    1997 @list l11:level5
     1779@list l8:level5
    19981780        {mso-level-tab-stop:2.5in;
    19991781        mso-level-number-position:left;
    20001782        text-indent:-.25in;}
    2001 @list l11:level6
     1783@list l8:level6
    20021784        {mso-level-tab-stop:3.0in;
    20031785        mso-level-number-position:left;
    20041786        text-indent:-.25in;}
    2005 @list l11:level7
     1787@list l8:level7
    20061788        {mso-level-tab-stop:3.5in;
    20071789        mso-level-number-position:left;
    20081790        text-indent:-.25in;}
    2009 @list l11:level8
     1791@list l8:level8
    20101792        {mso-level-tab-stop:4.0in;
    20111793        mso-level-number-position:left;
    20121794        text-indent:-.25in;}
    2013 @list l11:level9
     1795@list l8:level9
    20141796        {mso-level-tab-stop:4.5in;
    20151797        mso-level-number-position:left;
    20161798        text-indent:-.25in;}
    2017 @list l12
     1799@list l9
    20181800        {mso-list-id:1902254926;
    20191801        mso-list-template-ids:1270895724;}
    2020 @list l12:level1
     1802@list l9:level1
    20211803        {mso-level-tab-stop:.5in;
    20221804        mso-level-number-position:left;
    20231805        text-indent:-.25in;}
    2024 @list l12:level2
     1806@list l9:level2
    20251807        {mso-level-tab-stop:1.0in;
    20261808        mso-level-number-position:left;
    20271809        text-indent:-.25in;}
    2028 @list l12:level3
     1810@list l9:level3
    20291811        {mso-level-tab-stop:1.5in;
    20301812        mso-level-number-position:left;
    20311813        text-indent:-.25in;}
    2032 @list l12:level4
     1814@list l9:level4
    20331815        {mso-level-tab-stop:2.0in;
    20341816        mso-level-number-position:left;
    20351817        text-indent:-.25in;}
    2036 @list l12:level5
     1818@list l9:level5
    20371819        {mso-level-tab-stop:2.5in;
    20381820        mso-level-number-position:left;
    20391821        text-indent:-.25in;}
    2040 @list l12:level6
     1822@list l9:level6
    20411823        {mso-level-tab-stop:3.0in;
    20421824        mso-level-number-position:left;
    20431825        text-indent:-.25in;}
    2044 @list l12:level7
     1826@list l9:level7
    20451827        {mso-level-tab-stop:3.5in;
    20461828        mso-level-number-position:left;
    20471829        text-indent:-.25in;}
    2048 @list l12:level8
     1830@list l9:level8
    20491831        {mso-level-tab-stop:4.0in;
    20501832        mso-level-number-position:left;
    20511833        text-indent:-.25in;}
    2052 @list l12:level9
     1834@list l9:level9
    20531835        {mso-level-tab-stop:4.5in;
    20541836        mso-level-number-position:left;
    20551837        text-indent:-.25in;}
    2056 @list l13
     1838@list l10
    20571839        {mso-list-id:2114591880;
    20581840        mso-list-template-ids:-445226636;}
    2059 @list l13:level1
     1841@list l10:level1
    20601842        {mso-level-tab-stop:none;
    20611843        mso-level-number-position:left;
    20621844        text-indent:-.25in;}
    2063 @list l13:level2
     1845@list l10:level2
    20641846        {mso-level-number-format:alpha-lower;
    20651847        mso-level-tab-stop:1.0in;
    20661848        mso-level-number-position:left;
    20671849        text-indent:-.25in;}
    2068 @list l13:level3
     1850@list l10:level3
    20691851        {mso-level-tab-stop:1.5in;
    20701852        mso-level-number-position:left;
    20711853        text-indent:-.25in;}
    2072 @list l13:level4
     1854@list l10:level4
    20731855        {mso-level-number-format:alpha-lower;
    20741856        mso-level-tab-stop:2.0in;
    20751857        mso-level-number-position:left;
    20761858        text-indent:-.25in;}
    2077 @list l13:level5
     1859@list l10:level5
    20781860        {mso-level-tab-stop:2.5in;
    20791861        mso-level-number-position:left;
    20801862        text-indent:-.25in;}
    2081 @list l13:level6
     1863@list l10:level6
    20821864        {mso-level-tab-stop:3.0in;
    20831865        mso-level-number-position:left;
    20841866        text-indent:-.25in;}
    2085 @list l13:level7
     1867@list l10:level7
    20861868        {mso-level-tab-stop:3.5in;
    20871869        mso-level-number-position:left;
    20881870        text-indent:-.25in;}
    2089 @list l13:level8
     1871@list l10:level8
    20901872        {mso-level-tab-stop:4.0in;
    20911873        mso-level-number-position:left;
    20921874        text-indent:-.25in;}
    2093 @list l13:level9
     1875@list l10:level9
    20941876        {mso-level-tab-stop:4.5in;
    20951877        mso-level-number-position:left;
     
    21651947 <v:imagedata src="gsas2logo.png"/>
    21661948 <w:wrap type="square" anchory="line"/>
    2167 </v:shape><![endif]--><![if !vml]><img width=96 height=96 src=gsas2logo.png
     1949</v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
    21681950align=right alt="Description: GSAS-II logo" v:shapes="Picture_x0020_2"><![endif]><span
    21691951style='mso-fareast-font-family:"Times New Roman"'>Help for GSAS-II – Phase Tree
     
    21711953
    21721954<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2173 is where to find help on the Phase Tree items in GSAS-II. Note that the window
    2174 displayed for this page has multiple tabs. The help information is broken down
    2175 by tab section. <o:p></o:p></span></p>
     1955is where to find help on the Phase Tree items in GSAS-II. Note that the window displayed
     1956for this page has multiple tabs. The help information is broken down by tab
     1957section. <o:p></o:p></span></p>
    21761958
    21771959<h2 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
     
    22081990text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    22091991style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2210 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2211 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b
    2212 style='mso-bidi-font-weight:normal'>Compute’</b> – The compute menu shows
    2213 computations that are possible for this phase. </span></p>
    2214 
    2215 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;text-indent:
     1992style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     1993style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
     1994normal'>Compute’</b> – The compute menu shows computations that are possible
     1995for this phase. </span></p>
     1996
     1997<p class=MsoNormal style='margin-left:121.5pt;mso-add-space:auto;text-indent:
    22161998-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    22171999style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2218 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2219 dir=LTR></span><b><span style='mso-fareast-font-family:"Times New Roman"'>Fourier
    2220 maps</span></b><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2221 
    2222 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2000style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2001style='mso-fareast-font-family:"Times New Roman"'>Fourier map - </span></b><span
    22232002style='mso-fareast-font-family:"Times New Roman"'>compute Fourier maps
    22242003according to the controls set at bottom of General page.<o:p></o:p></span></p>
    22252004
    2226 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2227 style='mso-fareast-font-family:"Times New Roman"'>Search maps</span></b><span
    2228 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2229 
    2230 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2005<p class=MsoListParagraphCxSpFirst style='margin-left:121.5pt;mso-add-space:
     2006auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2007style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2008style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2009style='mso-fareast-font-family:"Times New Roman"'>Search map - </span></b><span
    22312010style='mso-fareast-font-family:"Times New Roman"'>search the computed Fourier
    22322011map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this
     
    22342013href="#Phase-Map_peaks">Map peaks</a>’ page. This page will immediately be <span
    22352014class=GramE>shown</span> and the peaks will be shown on the structure drawing
    2236 for this phase as white 3-D crosses.<o:p></o:p></span></p>
    2237 
    2238 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2239 style='mso-fareast-font-family:"Times New Roman"'>Charge flipping </span></b><span
    2240 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2241 
    2242 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2015for this phase as white 3-D crosses.<b><o:p></o:p></b></span></p>
     2016
     2017<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2018auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2019style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     2020style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2021style='mso-fareast-font-family:"Times New Roman"'>Charge flipping - </span></b><span
    22432022style='mso-fareast-font-family:"Times New Roman"'>This performs a charge
    22442023flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure solution
     
    22532032doesn’t necessarily fall continuously), press the <b style='mso-bidi-font-weight:
    22542033normal'>Cancel</b> button to stop the charge flipping. The resulting map will
    2255 be positioned to properly place symmetry operators (NB: depends on the quality
    2256 of the resulting phases), searched for peaks and the display shifts to <b
    2257 style='mso-bidi-font-weight:normal'>Map peaks</b> to show them.<o:p></o:p></span></p>
    2258 
    2259 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2260 style='mso-fareast-font-family:"Times New Roman"'>Clear map </span></b><span
    2261 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2262 
    2263 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2264 style='mso-fareast-font-family:"Times New Roman"'>This clears any
     2034be positioned to properly place symmetry operators (<span class=GramE>NB:</span>
     2035depends on the quality of the resulting phases), searched for peaks and the
     2036display shifts to <b style='mso-bidi-font-weight:normal'>Map peaks</b> to show
     2037them.<b><o:p></o:p></b></span></p>
     2038
     2039<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2040auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 137.4pt 183.2pt 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
     2041style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     2042style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2043style='mso-fareast-font-family:"Times New Roman"'>4D Charge flipping – </span></b><span
     2044style='mso-fareast-font-family:"Times New Roman"'>Charge flipping is done for a
     2045modulated structure.<o:p></o:p></span></p>
     2046
     2047<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2048auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 99.0pt 1.5in 137.4pt 183.2pt 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
     2049style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     2050style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2051style='mso-fareast-font-family:"Times New Roman"'>Clear map -</span></b><span
     2052style='mso-fareast-font-family:"Times New Roman"'> This clears any
    22652053Fourier/charge flip map from memory; the Fourier map controls are also cleared.<o:p></o:p></span></p>
    22662054
    2267 <p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2268 style='mso-fareast-font-family:"Times New Roman"'>Transform</span></b><span
    2269 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2270 
    2271 <p class=MsoNormal style='margin-left:.5in;mso-add-space:auto;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2272 style='mso-fareast-font-family:"Times New Roman"'>This allows for a change in
     2055<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2056auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2057style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     2058style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2059</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA</span></b><span
     2060style='mso-fareast-font-family:"Times New Roman"'> – Perform Monte
     2061Carlo/Simulated Annealing structure solution using the model as set up in the
     2062MC/SA tab.<o:p></o:p></span></p>
     2063
     2064<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2065auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2066style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     2067style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2068style='mso-fareast-font-family:"Times New Roman"'>Multi MC/SA</span></b><span
     2069style='mso-fareast-font-family:"Times New Roman"'> – Perform multiple Monte
     2070Carlo/Simulated Annealing structure solutions, accumulating the best ones as
     2071set up in the MC/SA tab.<o:p></o:p></span></p>
     2072
     2073<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2074auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2075style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
     2076style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2077style='mso-fareast-font-family:"Times New Roman"'>Transform </span></b><span
     2078style='mso-fareast-font-family:"Times New Roman"'>- This allows for a change in
    22732079axes, symmetry or unit cell. It is also used to create a magnetic phase from a
    22742080chemical (nuclear) phase. One important transformation that can be done here is
    2275 for Origin 1 settings to Origin 2 (<a href="#_Origin_1_-&gt;">described below</a>)
    2276 <o:p></o:p></span></p>
     2081for Origin 1 settings to Origin 2 (<a href="#_Origin_1_-&gt;">described below</a>).<b><o:p></o:p></b></span></p>
     2082
     2083<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2084auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2085style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
     2086style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2087</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Compare
     2088– </span></b><span style='mso-fareast-font-family:"Times New Roman"'>Compares
     2089idealized <span class=SpellE>polyhedra</span> (tetrahedron &amp; octahedron) to
     2090those obtained from a Reverse Monte Carlo run.<b><o:p></o:p></b></span></p>
     2091
     2092<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2093auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2094style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
     2095style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2096</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Select
     2097magnetic/subgroup phase – </span></b><span style='mso-fareast-font-family:"Times New Roman"'>allows
     2098selection of the results from a magnetic subgroup analysis done in the
     2099Phase/Unit cells list tab. This will generate a new magnetic phase. Can also be
     2100used to select from possible subgroups of a nonmagnetic super group for
     2101possible symmetry reduction. See <a href="gsasII-pwdr.html#PWDR_Unit_Cells_List">Unit
     2102cells list</a> for further information.<b><o:p></o:p></b></span></p>
     2103
     2104<p class=MsoListParagraphCxSpLast style='margin-left:121.5pt;mso-add-space:
     2105auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:.5in 45.8pt 91.6pt 1.5in 137.4pt 183.2pt 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
     2106style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span
     2107style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
     2108style='mso-fareast-font-family:"Times New Roman"'>Protein quality</span></b><span
     2109style='mso-fareast-font-family:"Times New Roman"'> – evaluate protein quality
     2110by python versions of <span class=SpellE>errat</span> &amp; errat2 codes by <span
     2111class=SpellE>Colovos</span>, C. &amp; <span class=SpellE>Yeates</span>, T.O. Protein
     2112Science 2, 1511-1519 (1991).<b><o:p></o:p></b></span></p>
    22772113
    22782114<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
     
    22802116text-underline:none'><o:p>&nbsp;</o:p></span></span></p>
    22812117
    2282 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    2283 text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2118<p class=MsoListParagraphCxSpFirst style='margin-left:73.2pt;mso-add-space:
     2119auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    22842120class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    22852121color:windowtext;text-decoration:none;text-underline:none'><span
    2286 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2287 </span></span></span></span><![endif]><span dir=LTR></span><span
    2288 style='mso-fareast-font-family:"Times New Roman"'>The items in the upper part
    2289 of the General page that can be changed are Phase name, Phase type, Space
    2290 group, unit cell parameters &amp; refine flag. These are described in turn:<span
    2291 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2292 
    2293 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2122style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2123</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     2124"Times New Roman"'>The items in the upper part of the General page that can be
     2125changed are Phase name, Phase type, Space group, unit cell parameters &amp;
     2126refine flag. These are described in turn:<span class=MsoHyperlink><span
     2127style='color:windowtext'><o:p></o:p></span></span></span></p>
     2128
     2129<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    22942130auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    22952131class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    22962132color:windowtext;text-decoration:none;text-underline:none'><span
    2297 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2298 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2299 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
     2133style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2134</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2135style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
    23002136style='mso-fareast-font-family:"Times New Roman"'> – this is the name assigned
    2301 to this phase. It should only be changed when the phase is initialized or
    2302 imported.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2303 
    2304 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2137to this phase. It can be changed at any time.<span class=MsoHyperlink><span
     2138style='color:windowtext'><o:p></o:p></span></span></span></p>
     2139
     2140<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    23052141auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    23062142class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    23072143color:windowtext;text-decoration:none;text-underline:none'><span
    2308 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2309 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2310 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
     2144style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2145</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2146style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
    23112147style='mso-fareast-font-family:"Times New Roman"'>this can only be set when
    23122148there are no atoms in the Atoms page for this phase. Select it when the phase
    23132149is initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    23142150
    2315 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2151<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    23162152auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    23172153class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    23182154color:windowtext;text-decoration:none;text-underline:none'><span
    2319 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2320 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2321 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
     2155style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2156</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2157style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
    23222158style='mso-fareast-font-family:"Times New Roman"'> – this should be set when
    23232159the phase is initialized; it can be changed later. Be careful about the impact
    23242160on Atom site symmetry and multiplicity if you do. GSAS-II will recognize any
    23252161legal space group symbol using the short Hermann-<span class=SpellE>Mauguin</span>
    2326 forms; put a space between the axial fields (<span class=GramE>e.g.</span> ‘F d
    2327 3 m’ not ‘Fd3m’). For space groups with a choice of origin (<span class=GramE>e.g.</span>
    2328 F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where the center of
    2329 inversion is located at the origin. The choice of space group will set the available
    2330 unit cell parameters.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2331 
    2332 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2162forms; put a space between the axial fields (e.g. ‘F d 3 m’ not ‘Fd3m’; ‘F d 3
     2163m’ is understood as well as ‘F d -3 m’). For space groups with a choice of
     2164origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where the
     2165center of inversion is located at the origin. The choice of space group will
     2166set the available unit cell parameters.<span class=MsoHyperlink><span
     2167style='color:windowtext'><o:p></o:p></span></span></span></p>
     2168
     2169<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    23332170auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    23342171style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2335 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2336 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    2337 "Times New Roman"'>Refine unit cell</span></b><span style='mso-fareast-font-family:
    2338 "Times New Roman"'> – set this flag to refine the unit cell parameters in a
    2339 Rietveld or Pawley refinement. The actual parameters refined are the symmetry
    2340 allowed terms (A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i
    2341 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif;
    2342 mso-fareast-font-family:"Times New Roman"'><br>
    2343 </span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
     2172style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2173style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
     2174unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     2175set this flag to refine the unit cell parameters in a Rietveld or Pawley
     2176refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>)
     2177in the expression</span><i style='mso-bidi-font-style:normal'><span
     2178style='font-family:"Cambria Math",serif;mso-fareast-font-family:"Times New Roman"'><br>
     2179</span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMathParaPr><m:jc m:val="left"/></m:oMathParaPr><m:oMath><m:sSup><m:sSupPr><span
    23442180    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    23452181    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    24262262  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif;
    24272263  mso-fareast-font-family:"Times New Roman"'><m:r>kl</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
    2428 style='font-size:12.0pt;font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2429 minor-latin;mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
    2430 minor-fareast;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Arial;
    2431 mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
    2432 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    2433  type="#_x0000_t75" style='width:252pt;height:14pt'>
    2434  <v:imagedata src="gsasII-phase_files/image001.emz" o:title="" chromakey="white"/>
    2435 </v:shape><![endif]--><![if !vml]><img width=252 height=14
    2436 src="gsasII-phase_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    2437 
    2438 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2264style='font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
     2265mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2266mso-fareast-theme-font:minor-fareast;mso-hansi-theme-font:minor-latin;
     2267mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
     2268mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     2269 id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'>
     2270 <v:imagedata src="gsasII-phase_files/image001.png" o:title="" chromakey="white"/>
     2271</v:shape><![endif]--><![if !vml]><img width=335 height=19
     2272src="gsasII-phase_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>
     2273<span style='font-family:"Cambria Math",serif;mso-fareast-font-family:"Times New Roman";
     2274mso-bidi-font-style:italic'>A0-A5 correspond to the reciprocal metric tensor
     2275elements G<sub>11</sub>, G<sub>22</sub>, G<sub>33</sub>, 2*G<sub>12</sub>, 2*G<sub>13</sub>
     2276&amp; 2*G<sub>23</sub>.</span></p>
     2277
     2278<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    24392279auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    24402280class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24412281color:windowtext;text-decoration:none;text-underline:none'><span
    2442 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2443 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2444 normal'><span style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha,
    2445 beta, gamma</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2446 – lattice parameters; only those permitted by the space group are shown. The <span
    2447 class=GramE>volume<span style='mso-spacerun:yes'>  </span>is</span> computed
    2448 from the values entered.</span><span class=MsoHyperlink><span style='color:
    2449 windowtext'><o:p></o:p></span></span></p>
    2450 
    2451 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2282style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2283</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2284style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha, beta, gamma</span></b><span
     2285style='mso-fareast-font-family:"Times New Roman"'> – lattice parameters; only
     2286those permitted by the space group are shown. The volume is computed from the
     2287values entered.</span><span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></p>
     2288
     2289<p class=MsoListParagraphCxSpMiddle style='margin-left:73.2pt;mso-add-space:
    24522290auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    24532291class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24542292color:windowtext;text-decoration:none;text-underline:none'><span
    2455 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2456 </span></span></span></span><![endif]><span dir=LTR></span><span
    2457 style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
    2458 Atoms <span class=GramE>page</span> then the Elements table is shown next on
    2459 the General page; you may select the isotope (only relevant for neutron
    2460 diffraction experiments). The density (just above the Elements) is computed
    2461 depending on this choice, the unit cell volume and the atom fractions/site
    2462 multiplicities in the entries on the Atoms page.<span class=MsoHyperlink><span
    2463 style='color:windowtext'><o:p></o:p></span></span></span></p>
    2464 
    2465 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2293style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2294</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     2295"Times New Roman"'>If there are entries in the Atoms <span class=GramE>page</span>
     2296then the Elements table is shown next on the General page; you may select the
     2297isotope (only relevant for neutron diffraction experiments). The density (just
     2298above the Elements) is computed depending on this choice, the unit cell volume
     2299and the atom fractions/site multiplicities in the entries on the Atoms page.<span
     2300class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2301
     2302<p class=MsoListParagraphCxSpMiddle style='margin-left:73.2pt;mso-add-space:
    24662303auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    24672304class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24682305color:windowtext;text-decoration:none;text-underline:none'><span
    2469 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2470 </span></span></span></span><![endif]><span dir=LTR></span><span
    2471 style='mso-fareast-font-family:"Times New Roman"'>Next are the Pawley controls.<span
    2472 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2473 
    2474 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2306style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2307</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     2308"Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span
     2309style='color:windowtext'><o:p></o:p></span></span></span></p>
     2310
     2311<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    24752312auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    24762313class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24772314color:windowtext;text-decoration:none;text-underline:none'><span
    2478 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2479 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2480 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Do Pawley
    2481 refinement?</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2482 – This must be chosen to perform a Pawley refinement as opposed to a Rietveld
    2483 refinement for this phase. <b style='mso-bidi-font-weight:normal'>NB:</b> you
    2484 probably should clear the <b style='mso-bidi-font-weight:normal'>Histogram
    2485 scale factor</b> refinement flag (found in <b style='mso-bidi-font-weight:normal'>Sample
    2486 parameters</b> for the powder data set) as it cannot be refined simultaneously
    2487 with the Pawley reflection intensities.<span class=MsoHyperlink><span
    2488 style='color:windowtext'><o:p></o:p></span></span></span></p>
    2489 
    2490 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2315style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2316</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2317style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span
     2318style='mso-fareast-font-family:"Times New Roman"'> – This must be chosen to
     2319perform a Pawley refinement as opposed to a Rietveld refinement for this phase.
     2320<b style='mso-bidi-font-weight:normal'>NB:</b> you probably should clear the <b
     2321style='mso-bidi-font-weight:normal'>Histogram scale factor</b> refinement flag
     2322(found in <b style='mso-bidi-font-weight:normal'>Sample parameters</b> for the
     2323powder data set) as it cannot be refined simultaneously with the Pawley
     2324reflection intensities.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2325
     2326<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    24912327auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    24922328class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24932329color:windowtext;text-decoration:none;text-underline:none'><span
    2494 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2495 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2496 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley <span
    2497 class=SpellE>dmin</span></span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2498 – This is the minimum d-spacing to be used in a Pawley refinement. <b
    2499 style='mso-bidi-font-weight:normal'>NB:</b> be sure to set this to match the
    2500 minimum d-spacing indicated by the powder pattern limits (see <b
    2501 style='mso-bidi-font-weight:normal'>Limits</b> for the powder data set).<span
    2502 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2503 
    2504 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2330style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2331</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2332style='mso-fareast-font-family:"Times New Roman"'>Pawley <span class=SpellE>dmin</span></span></b><span
     2333style='mso-fareast-font-family:"Times New Roman"'> – This is the minimum
     2334d-spacing to be used in a Pawley refinement. <b style='mso-bidi-font-weight:
     2335normal'>NB:</b> be sure to set this to match the minimum d-spacing indicated by
     2336the powder pattern limits (see <b style='mso-bidi-font-weight:normal'>Limits</b>
     2337for the powder data set).<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2338
     2339<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25052340auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25062341class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25072342color:windowtext;text-decoration:none;text-underline:none'><span
    2508 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2509 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2510 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
     2343style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2344</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2345style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
    25112346style='mso-fareast-font-family:"Times New Roman"'> – This is the weight for a
    25122347penalty function applied during a Pawley refinement on resulting negative
    2513 intensities. Use with caution; initially try very small values (<span
    2514 class=GramE>e.g.</span> .01). A value of zero means no penalty is applied.<span
    2515 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    2516 text-underline:none'><o:p></o:p></span></span></span></p>
    2517 
    2518 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2348intensities. Use with caution; initially try very small values (e.g. .01). A
     2349value of zero means no penalty is applied.<span class=MsoHyperlink><span
     2350style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     2351
     2352<p class=MsoListParagraphCxSpMiddle style='margin-left:73.2pt;mso-add-space:
    25192353auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25202354class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25212355color:windowtext;text-decoration:none;text-underline:none'><span
    2522 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2523 </span></span></span></span><![endif]><span dir=LTR></span><span
    2524 style='mso-fareast-font-family:"Times New Roman"'>Fourier map controls are
    2525 shown next on the General page. A completed Rietveld or Pawley refinement is
    2526 required before a Fourier map can be computed. Select the desired type of map,
    2527 the source of the reflection set and the map resolution desired. The peak
    2528 cutoff is defined as a percentage of the maximum and defines the lowest level
    2529 considered in the peak search.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    2530 
    2531 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2356style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2357</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     2358"Times New Roman"'>Fourier map controls are shown next on the General page.
     2359Single crystal data or a completed Rietveld or Pawley refinement is required
     2360before a Fourier map can be computed. Select the desired type of map, the
     2361source of the reflection set and the map resolution desired. The peak cutoff is
     2362defined as a percentage of the maximum and defines the lowest level considered
     2363in the peak search.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2364
     2365<p class=MsoListParagraphCxSpMiddle style='margin-left:73.2pt;mso-add-space:
    25322366auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25332367class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25342368color:windowtext;text-decoration:none;text-underline:none'><span
    2535 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2536 </span></span></span></span><![endif]><span dir=LTR></span><span
    2537 style='mso-fareast-font-family:"Times New Roman"'>Charge flip controls are
    2538 below the Fourier map controls.<span class=MsoHyperlink><span style='color:
    2539 windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    2540 
    2541 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2369style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2370</span></span></span></span><![endif]><span style='mso-fareast-font-family:
     2371"Times New Roman"'>Charge flip controls are below the Fourier map controls.<span
     2372class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     2373text-underline:none'><o:p></o:p></span></span></span></p>
     2374
     2375<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25422376auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25432377class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25442378color:windowtext;text-decoration:none;text-underline:none'><span
    2545 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2546 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2547 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection set
    2548 from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – This
    2549 is the source of structure factors to be used in a charge flip calculation.
    2550 These may be either a single crystal data set, or structure factors extracted
    2551 from a powder pattern via a Pawley refinement or a Rietveld refinement.<span
    2552 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    2553 text-underline:none'><o:p></o:p></span></span></span></p>
    2554 
    2555 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2379style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2380</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2381style='mso-fareast-font-family:"Times New Roman"'>Reflection sets </span></b><span
     2382style='mso-fareast-font-family:"Times New Roman"'>– This is the source of
     2383structure factors to be used in a charge flip calculation. These may be either
     2384a single crystal data set, or structure factors extracted from a powder pattern
     2385via a Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span
     2386style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     2387
     2388<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25562389auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25572390class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25582391color:windowtext;text-decoration:none;text-underline:none'><span
    2559 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2560 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2561 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Normalizing
    2562 element </span></b><span style='mso-fareast-font-family:"Times New Roman"'>–
    2563 This is an element form factor chosen to normalize the structure factors before
    2564 charge flipping. <b style='mso-bidi-font-weight:normal'>None</b> (the default)
    2565 can be selected from the lower right of the Periodic Table display shown when
    2566 this is selected.<span class=MsoHyperlink><span style='color:windowtext;
    2567 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    2568 
    2569 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2392style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2393</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2394style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span
     2395style='mso-fareast-font-family:"Times New Roman"'>– This is an element form
     2396factor chosen to normalize the structure factors before charge flipping. <b
     2397style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from
     2398the lower right of the Periodic Table display shown when this is selected.<span
     2399class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     2400text-underline:none'><o:p></o:p></span></span></span></p>
     2401
     2402<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25702403auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25712404class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    25722405color:windowtext;text-decoration:none;text-underline:none'><span
    2573 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2574 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2575 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span
    2576 style='mso-fareast-font-family:"Times New Roman"'>– This is the resolution of
    2577 the charge flip map; default is 0.5A. The set of reflections is expanded to a
    2578 full sphere and zero filled to this resolution limit; this suite of reflections
    2579 is then used for charge flipping.<span class=MsoHyperlink><span
    2580 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    2581 
    2582 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2406style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2407</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2408style='mso-fareast-font-family:"Times New Roman"'>Map grid step </span></b><span
     2409style='mso-fareast-font-family:"Times New Roman"'>– This is the step size of the
     2410charge flip map; default is 0.25A. The set of reflections is expanded to a full
     2411sphere and zero filled to this 2X this value; this suite of reflections is then
     2412used for charge flipping.<span class=MsoHyperlink><span style='color:windowtext;
     2413text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     2414
     2415<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25832416auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25842417style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2585 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2586 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    2587 "Times New Roman"'>k-Factor</span></b><span style='mso-fareast-font-family:
    2588 "Times New Roman"'> – This is the threshold on the density map, all densities
    2589 below this are charge flipped.</span></p>
    2590 
    2591 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2418style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2419style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Factor</span></b><span
     2420style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on
     2421the density map, all densities below this are charge flipped.</span></p>
     2422
     2423<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    25922424auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    25932425style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2594 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2595 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    2596 "Times New Roman"'>k-Max</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2597 – This is an upper threshold on the density may; all densities above this are
    2598 charge flipped. In this way the “uranium solution” problem is avoided. Use
    2599 k-Max = 10-12 for equal atom problems and larger for heavy atom ones.<o:p></o:p></span></p>
    2600 
    2601 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2426style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2427style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Max</span></b><span
     2428style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold
     2429on the density map; all densities above this are charge flipped. In this way
     2430the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom
     2431problems and larger for heavy atom ones (2X largest atom number).<o:p></o:p></span></p>
     2432
     2433<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2434auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2435style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     2436style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2437</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2438style='mso-fareast-font-family:"Times New Roman"'>Test HKLs</span></b><span
     2439style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'> –
     2440plot of phases for selected <span class=SpellE>hkls</span> are shown at end of
     2441charge flipping run.</span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2442
     2443<p class=MsoListParagraphCxSpMiddle style='margin-left:73.2pt;mso-add-space:
    26022444auto;text-indent:-.25in;mso-list:l0 level1 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    26032445style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    2604 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2605 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Monte
    2606 Carlo/Simulated Annealing controls are at the bottom of the window. (Future
    2607 capability &amp; under development).<o:p></o:p></span></p>
    2608 
    2609 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2446style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2447style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated
     2448Annealing controls are at the bottom of the window. <o:p></o:p></span></p>
     2449
     2450<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    26102451auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    26112452style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2612 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2613 dir=LTR></span><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    2614 "Times New Roman"'>Reflection set from</span></b><span style='mso-fareast-font-family:
    2615 "Times New Roman"'> – This is the source of structure factors to be used in a
    2616 charge flip calculation. These may be either a single crystal data set, or
    2617 structure factors extracted from a powder pattern via a Pawley refinement or a
    2618 Rietveld refinement.<o:p></o:p></span></p>
    2619 
    2620 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2453style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2454style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
     2455set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
     2456This is the source of structure factors to be used in a charge flip
     2457calculation. These may be either a single crystal data set, or structure
     2458factors extracted from a powder pattern via a Pawley refinement or a Rietveld
     2459refinement.<o:p></o:p></span></p>
     2460
     2461<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2462auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2463style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2464style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2465style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min
     2466</span></b><span style='mso-fareast-font-family:"Times New Roman"'>- This
     2467restricts the set of reflections to be used in the MC/SA run. Suggest no lower
     2468than 2.0.</span></p>
     2469
     2470<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
     2471auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2472style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     2473style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2474style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA
     2475runs</span></b><span style='mso-fareast-font-family:"Times New Roman";
     2476mso-bidi-font-weight:bold'> – pulldown with selection of number of trials to be
     2477done.</span></p>
     2478
     2479<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    26212480auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    26222481class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26232482color:windowtext;text-decoration:none;text-underline:none'><span
    2624 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2625 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    2626 normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min </span></b><span
    2627 style='mso-fareast-font-family:"Times New Roman"'>- This restricts the set of
    2628 reflections to be used in the MC/SA run.</span><span class=MsoHyperlink><span
    2629 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p>
    2630 
    2631 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2483style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2484</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2485style='mso-fareast-font-family:"Times New Roman"'>MC/SA Refine</span></b><span
     2486style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'> –
     2487requires a refinement of parameters over range about each test position.</span><span
     2488class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     2489text-underline:none'><o:p></o:p></span></span></p>
     2490
     2491<p class=MsoListParagraphCxSpMiddle style='margin-left:121.5pt;mso-add-space:
    26322492auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2633 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2634 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2635 dir=LTR></span><span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     2493style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     2494style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2495class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    26362496style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    2637 none;text-underline:none'>MC/SA algorithm</span></b></span><span
     2497none;text-underline:none'>MC/SA schedule</span></b></span><span
    26382498class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26392499color:windowtext;text-decoration:none;text-underline:none'> – This selects the
    2640 type of jump to be used for each MC/SA trial.</span></span></p>
    2641 
    2642 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2500schedule for the “temperature” to be used during MC/SA run. For ‘fast’ and
     2501‘log’, coefficients control details of schedule; a plot shows the scheduled
     2502temperatures for the set of steps.</span></span></p>
     2503
     2504<p class=MsoListParagraphCxSpLast style='margin-left:121.5pt;mso-add-space:
    26432505auto;text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    26442506class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26452507color:windowtext;text-decoration:none;text-underline:none'><span
    2646 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2647 </span></span></span></span><![endif]><span dir=LTR></span><span
    2648 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    2649 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    2650 none;text-underline:none'>Annealing schedule</span></b></span><span
     2508style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2509</span></span></span></span><![endif]><span class=MsoHyperlink><b
     2510style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
     2511color:windowtext;text-decoration:none;text-underline:none'>Annealing schedule</span></b></span><span
    26512512class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26522513color:windowtext;text-decoration:none;text-underline:none'> – This selects the
    2653 beginning MC/SA “temperature”, final “temperature”, slope and number of trials
    2654 at each step.<o:p></o:p></span></span></p>
    2655 
    2656 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    2657 text-indent:-.25in;mso-list:l0 level2 lfo2;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2658 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    2659 color:windowtext;text-decoration:none;text-underline:none'><span
    2660 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2661 </span></span></span></span><![endif]><span dir=LTR></span><span
    2662 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    2663 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    2664 none;text-underline:none'>A-jump &amp; B-jump</span></b></span><span
    2665 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    2666 color:windowtext;text-decoration:none;text-underline:none'> – If the “<span
    2667 class=SpellE>Tremayne</span>” algorithm is chosen these determine the jump
    2668 components for each trial.<o:p></o:p></span></span></p>
     2514beginning MC/SA “temperature”, final “temperature”, and number of trials at
     2515each step.<o:p></o:p></span></span></p>
    26692516
    26702517<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
     
    26802527point in the structure does not contain a center of symmetry. Origin 1 places
    26812528the origin at the highest symmetry setting while Origin 2 places the origin at
    2682 a center of symmetry (creating a -<span class=GramE>x,-</span>y,-z symmetry
    2683 operator, which means that reflection phases can only be 0 or π.) GSAS-II
    2684 requires use of the Origin 2 settings because computations are much faster and
    2685 simpler without complex structure factors. Alas, the literature contains <span
    2686 class=GramE>a number of</span> structures reported in Origin 1, where the
    2687 origin choice may not be clearly communicated. (The CIF standard does not
    2688 require that origin choice be indicated.) When a structure is imported that
    2689 uses any of the space groups where an origin choice is possible, a message is
    2690 shown in GSAS-II notifying the user that they must confirm that the origin
    2691 choice is correct. <o:p></o:p></span></p>
     2529a center of symmetry (creating a -x,-y,-z symmetry operator, which means that
     2530reflection phases can only be 0 or π.) GSAS-II requires use of the Origin 2
     2531settings because computations are much faster and simpler without complex
     2532structure factors. Alas, the literature contains a number of structures
     2533reported in Origin 1, where the origin choice may not be clearly communicated.
     2534(The CIF standard does not require that origin choice be indicated.) When a
     2535structure is imported that uses any of the space groups where an origin choice
     2536is possible, a message is shown in GSAS-II notifying the user that they must
     2537confirm that the origin choice is correct. <o:p></o:p></span></p>
    26922538
    26932539<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'><b><span
    26942540style='mso-fareast-font-family:"Times New Roman"'>Example:</span></b><span
    2695 style='mso-fareast-font-family:"Times New Roman"'> An example of what can go
    2696 wrong is illustrated with the structure of anatase. The space group is <i>I</i>
    2697 4<sub>1</sub>/<i>a m d</i>. In Origin 1 the coordinates are: <o:p></o:p></span></p>
     2541style='mso-fareast-font-family:"Times New Roman"'> An example of what can go wrong
     2542is illustrated with the structure of anatase. The space group is <i>I</i> 4<sub>1</sub>/<i>a
     2543m d</i>. In Origin 1 the coordinates are: <o:p></o:p></span></p>
    26982544
    26992545<table class=MsoNormalTable border=0 cellpadding=0 style='mso-cellspacing:1.5pt;
     
    28182664 <v:imagedata src="gsasII_files/wrong.png"/>
    28192665 <w:wrap type="square" anchory="line"/>
    2820 </v:shape><![endif]--><![if !vml]><img width=241 height=143
     2666</v:shape><![endif]--><![if !vml]><img width=322 height=190
    28212667src="gsasII_files/wrong.png" align=right v:shapes="Picture_x0020_3"><![endif]><span
    2822 style='mso-fareast-font-family:"Times New Roman"'>Since GSAS-II always the
    2823 symmetry operators for Origin 2, if structure is input incorrectly with the coordinates
    2824 set for Origin 1, there are several <span class=GramE>fairly obvious</span>
    2825 signs of problems: (1) the site symmetries and multiplicities are wrong, often
    2826 giving an incorrect chemical formula, (2) the interatomic distances are
    2827 incorrect, and (3) a plot of the structure is improbable. In this case
    2828 incorrect multiplicities gives rise to a density of 7.9 g/cc, double the
    2829 correct value. Impossible interatomic distances of 1.88Å for <span
    2830 class=SpellE><span class=GramE>Ti-Ti</span></span>, and 1.39Å for <span
     2668style='mso-fareast-font-family:"Times New Roman"'>Since GSAS-II always the symmetry
     2669operators for Origin 2, if structure is input incorrectly with the coordinates
     2670set for Origin 1, there are several fairly obvious signs of problems: (1) the
     2671site symmetries and multiplicities are wrong, often giving an incorrect
     2672chemical formula, (2) the interatomic distances are incorrect, and (3) a plot
     2673of the structure is improbable. In this case incorrect multiplicities gives
     2674rise to a density of 7.9 g/cc, double the correct value. Impossible interatomic
     2675distances of 1.88Å for <span class=SpellE>Ti-Ti</span>, and 1.39Å for <span
    28312676class=SpellE>Ti</span>-O are seen. The unit cell contents with the wrong space
    2832 group operators <span class=GramE>is</span> shown to the right. <o:p></o:p></span></p>
     2677group operators is shown to the right. <o:p></o:p></span></p>
    28332678
    28342679<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
     
    28522697 <v:imagedata src="gsasII_files/xform.png"/>
    28532698 <w:wrap type="square" anchory="line"/>
    2854 </v:shape><![endif]--><![if !vml]><img width=273 height=340
     2699</v:shape><![endif]--><![if !vml]><img width=364 height=453
    28552700src="gsasII_files/xform.png" align=right v:shapes="Picture_x0020_4"><![endif]><b><span
    28562701style='mso-fareast-font-family:"Times New Roman"'>Transform Origin:</span></b><span
    28572702style='mso-fareast-font-family:"Times New Roman"'> To transform a space group
    2858 setting from Origin setting 1 to 2, use the Transform option in the Compute
    2859 menu and then select the last option in the &quot;Common transformations&quot;
     2703setting from Origin setting 1 to 2, use the Transform option in the Compute menu
     2704and then select the last option in the &quot;Common transformations&quot;
    28602705pulldown menu, which will be setting 1-&gt;2 for space groups where both
    28612706origins are available, as shown to the right. The transformation matrix will be
     
    28712716name=Phase-Data></a><a name="_Data"></a><u>Data</u></h4>
    28722717
    2873 <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
    2874 style='mso-fareast-font-family:"Times New Roman"'>Depending on the setting for
    2875 preference variable </span><span class=SpellE><span style='font-family:"Calibri",sans-serif;
    2876 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2877 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SeparateHistPhaseTreeItem</span></span><span
    2878 style='mso-fareast-font-family:"Times New Roman"'>, these items may be
    2879 displayed connected to data tree item “Hist/Phase” or may appear in the Data
    2880 tab for each phase.<o:p></o:p></span></p>
    2881 
    2882 <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
    2883 style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    2884 
    2885 <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
    2886 style='mso-fareast-font-family:"Times New Roman"'>Note that GSAS-II has four
    2887 types of controls/parameters: <o:p></o:p></span></p>
    2888 
    2889 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    2890 text-indent:-.25in;mso-list:l2 level1 lfo23;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2891 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    2892 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2893 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    2894 "Times New Roman"'>Global: affects overall program function</span></p>
    2895 
    2896 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2897 auto;text-indent:-.25in;mso-list:l2 level1 lfo23;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2898 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    2899 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2900 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    2901 "Times New Roman"'>Phase: includes atoms, lattice parameters, texture… </span></p>
    2902 
    2903 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2904 auto;text-indent:-.25in;mso-list:l2 level1 lfo23;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2905 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    2906 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2907 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    2908 "Times New Roman"'>Histogram: includes instrument &amp; sample parameters, data
    2909 limits</span></p>
    2910 
    2911 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2912 auto;text-indent:-.25in;mso-list:l2 level1 lfo23;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    2913 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    2914 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2915 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    2916 "Times New Roman"'>Histogram/Phase. This controls which histograms are
    2917 connected to each phase as well as specifies phase fractions, for powders:
    2918 crystallite size, <span class=SpellE>microstrain</span>, preferred orientation,
    2919 etc. If there are N used phases and M used histograms, there are N*M sets of Histogram/Phase
    2920 controls/parameters.</span></p>
    2921 
    2922 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    2923 tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><o:p>&nbsp;</o:p></p>
    2924 
    29252718<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
    2926 GUI section serves several purposes. It is used to link histograms to the
    2927 selected <span class=GramE>phase</span> and it allows the values and refinement
    2928 flags to be set for the parameters that are defined for each histogram-phase
    2929 pair, including: the phase fraction; the sample contribution to peak
    2930 broadening: <span class=SpellE>microstrain</span> and crystallite size; a <span
    2931 class=SpellE>LeBail</span> intensity extraction flag; hydrostatic/elastic
    2932 strain shifts to lattice parameters; corrections to peak intensities due to
    2933 experimental effects (preferred orientation, extinction and disordered
    2934 solvents). It can also be used to show a graphical representation of an HAP
    2935 parameter set.</p>
    2936 
    2937 <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'><o:p>&nbsp;</o:p></p>
     2719tab serves several purposes. It is used to link histograms to the selected <span
     2720class=GramE>phase</span> and it allows the values and refinement flags to be
     2721set for the parameters that are defined for each histogram-phase pair, labeled
     2722as HAP parameters. [Note that some GSAS-II parameters are defined for each
     2723phase (atomic positions, for example), other parameters are defined for each
     2724histogram (scale factors and instrumental constants, for example) but the HAP
     2725parameters have values for each histogram in each phase.] It can also be used
     2726to show a graphical representation of an HAP parameter set.</p>
     2727
     2728<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
     2729HAP parameters include: the phase fraction; the sample contribution to peak
     2730broadening: <span class=SpellE>microstrain</span> and crystallite size; a
     2731LeBail intensity extraction flag; hydrostatic/elastic strain shifts to lattice
     2732parameters; corrections to peak intensities due to experimental effects
     2733(preferred orientation, extinction and disordered solvents).</p>
    29382734
    29392735<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'>For
    29402736single crystal data, the only parameters are scale, extinction and disordered
    2941 solvent; there is no Sample Parameters histogram scale factor.</p>
    2942 
    2943 <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'><o:p>&nbsp;</o:p></p>
     2737solvent. There is no Sample Parameters histogram scale factor.</p>
    29442738
    29452739<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'><b><span
     
    29502744style='mso-fareast-font-family:"Times New Roman"'>When the Use flag is
    29512745selected, the currently selected phase is used to compute intensities as a
    2952 contribution to the selected histogram (single-crystal histograms can be
    2953 associated with only one phase; powder histograms can be linked to any number
    2954 of phases). When not set, the phase is not present in the selected histogram. It
    2955 is also possible to remove the reference to a histogram from a phase with the “Remove
    2956 Histogram” item in the “Edit Phase” menu. <o:p></o:p></span></p>
    2957 
    2958 <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
    2959 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LeBail</span></b></span><b><span
    2960 style='mso-fareast-font-family:"Times New Roman"'> extraction </span></b><span
     2746contribution to the selected histogram (single-crystal histograms can have only
     2747one phase; powder histograms can have any number of associated phases). When
     2748not set, the phase is not present in the selected histogram. <o:p></o:p></span></p>
     2749
     2750<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'><b><span
     2751style='mso-fareast-font-family:"Times New Roman"'>LeBail extraction </span></b><span
    29612752style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    29622753
     
    29642755style='mso-fareast-font-family:"Times New Roman"'>When this is selected,
    29652756intensities are set to values that are <span class=GramE>best-fit</span> using
    2966 the <span class=SpellE>LeBail</span> intensity determination method, rather
    2967 than are computed from the atomic information for the phase. Cycling this
    2968 setting will reset <span class=SpellE>LeBail</span> extracted intensities to
    2969 their default (F<sup>2</sup> = 100).<o:p></o:p></span></p>
     2757the LeBail intensity determination method rather than are computed from the
     2758atomic information for the phase. Cycling this setting will reset LeBail
     2759extracted intensities to their default (F<sup>2</sup> = 100).<o:p></o:p></span></p>
    29702760
    29712761<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'><b><span
     
    29742764
    29752765<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
    2976 style='mso-fareast-font-family:"Times New Roman"'>Used in powder histograms: a
     2766style='mso-fareast-font-family:"Times New Roman"'>used in powder histograms: a
    29772767multiplier that determines the relative amount of the selected phase to a
    29782768histogram. Note that when the histogram scale factor is varied, these values
     
    29862776
    29872777<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
    2988 style='mso-fareast-font-family:"Times New Roman"'>Used for single crystal data
    2989 only: relates F<sup>2</sup><sub>obs</sub> to F<sup>2</sup><sub>calc</sub>.<o:p></o:p></span></p>
     2778style='mso-fareast-font-family:"Times New Roman"'>used for single crystal <span
     2779class=GramE>data:</span> relates F<sup>2</sup><sub>obs</sub> to F<sup>2</sup><sub>calc</sub>.<o:p></o:p></span></p>
    29902780
    29912781<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'><b><span
     
    29942784
    29952785<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
    2996 style='mso-fareast-font-family:"Times New Roman"'>Is computed from size
     2786style='mso-fareast-font-family:"Times New Roman"'>is computed from size
    29972787factor(s) in microns (10<sup>-6</sup> m), with the Scherrer constant assumed as
    29982788unity. Sizes can be computed in three ways: isotropic, uniaxial and
    2999 ellipsoidal. <o:p></o:p></span></p>
    3000 
    3001 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3002 text-indent:-.25in;mso-list:l4 level1 lfo24;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3003 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3004 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3005 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    3006 "Times New Roman"'>In isotropic broadening, crystallites are assumed to average
    3007 as uniform in all directions and a single size value is <span class=GramE>supplied;</span>
    3008 <o:p></o:p></span></p>
    3009 
    3010 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3011 auto;text-indent:-.25in;mso-list:l4 level1 lfo24;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3012 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3013 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3014 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    3015 "Times New Roman"'>With uniaxial broadening, a preferred direction (as a
    3016 crystallographic axis, such as 0,0,1 is supplied) -- note that for most crystal
    3017 systems only one axis makes sense -- and two size parameters are defined, one for
    3018 along the axis and one for in the perpendicular <span class=GramE>plane;</span>
    3019 <o:p></o:p></span></p>
    3020 
    3021 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3022 text-indent:-.25in;mso-list:l4 level1 lfo24;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3023 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3024 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3025 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3026 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>With
    3027 ellipsoidal, six terms are used to define a broadening tensor that has
    3028 arbitrary orientation -- this model may require constraints and is seldomly
    3029 needed.<b><o:p></o:p></b></span></p>
    3030 
    3031 <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
    3032 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LGmix</span></b></span><span
    3033 style='mso-fareast-font-family:"Times New Roman"'>: Note that size broadening
    3034 is usually Lorentzian, which corresponds to a <span class=SpellE>LGmix</span>
    3035 value of 1.0; if this value is between 0. and 1., both Gaussian and Lorentz
    3036 size broadening is modeled and a value of 0.0 is pure Gaussian. Values less
    3037 than 0. or greater than 1. make no physical sense. <o:p></o:p></span></p>
     2789ellipsoidal. In isotropic broadening, crystallites are assumed to average as
     2790uniform in all directions and a single size value is supplied; with uniaxial
     2791broadening, a preferred direction (as a crystallographic axis, such as 0,0,1 is
     2792supplied) -- note that for most crystal systems only one axis makes sense --
     2793and two size parameters are defined, one for along the axis and one for in the
     2794perpendicular plane; with ellipsoidal, six terms are used to define a
     2795broadening tensor that has arbitrary orientation -- this model may require
     2796constraints and is seldomly needed. Note that size broadening is usually
     2797Lorentzian, which corresponds to a <span class=SpellE>LGmix</span> value of
     27981.0; if this value is between 0. and 1., both Gaussian and Lorentz size
     2799broadening is modeled and a value of 0.0 is pure Gaussian. Values less than 0.
     2800or greater than 1. make no physical sense. <o:p></o:p></span></p>
    30382801
    30392802<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
     
    30462809fraction of <span class=SpellE>Δd</span>/d (or equivalently ΔQ/Q) times 10<sup>6</sup>.
    30472810<span class=SpellE>Microstrain</span> can be computed in three ways: isotropic,
    3048 uniaxial and generalized. <o:p></o:p></span></p>
    3049 
    3050 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3051 text-indent:-.25in;mso-list:l5 level1 lfo25;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3052 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3053 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3054 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    3055 "Times New Roman"'>In isotropic broadening, <span class=SpellE>microstrain</span>
     2811uniaxial and generalized. In isotropic broadening, <span class=SpellE>microstrain</span>
    30562812broadening assumed to be the same in all crystallographic directions and a
    3057 single value is <span class=GramE>supplied;</span> <o:p></o:p></span></p>
    3058 
    3059 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3060 auto;text-indent:-.25in;mso-list:l5 level1 lfo25;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3061 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3062 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3063 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    3064 "Times New Roman"'>With uniaxial broadening, a preferred direction (as a
     2813single value is supplied; with uniaxial broadening, a preferred direction (as a
    30652814crystallographic axis, such as 0,0,1) is supplied -- note that for most crystal
    30662815systems only one axis makes sense -- and two <span class=SpellE>microstrain</span>
    30672816parameters are defined, one for along the axis and one for in the perpendicular
    3068 <span class=GramE>plane;</span> <o:p></o:p></span></p>
    3069 
    3070 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    3071 text-indent:-.25in;mso-list:l5 level1 lfo25;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    3072 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3073 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3074 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    3075 "Times New Roman"'>With generalized, the Nicolae Popa/Peter Stephens
    3076 second-order expansion model is <span class=GramE>used</span> and the number of
    3077 terms will depend on the crystal system. It is typically possible to refine all
    3078 terms when significant anisotropic strain broadening is present. <o:p></o:p></span></p>
    3079 
    3080 <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
    3081 class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LGmix</span></b></span><span
    3082 style='mso-fareast-font-family:"Times New Roman"'>: Note that <span
    3083 class=SpellE>microstrain</span> broadening is usually Lorentzian, which
    3084 corresponds to a <span class=SpellE>LGmix</span> value of 1.0; if this value is
    3085 between 0. and 1., both Gaussian and Lorentz broadening is modeled and a value
    3086 of 0.0 is pure Gaussian. Values less than 0. or greater than 1. make no
    3087 physical sense. <o:p></o:p></span></p>
     2817plane; with generalized, the Nicole Popa/Peter Stephens second-order expansion
     2818model is used and the number of terms will depend on the crystal system. It is
     2819typically possible to refine all terms when significant anisotropic strain
     2820broadening is present. Note that <span class=SpellE>microstrain</span>
     2821broadening is usually Lorentzian, which corresponds to a <span class=SpellE>LGmix</span>
     2822value of 1.0; if this value is between 0. and 1., both Gaussian and Lorentz
     2823broadening is modeled and a value of 0.0 is pure Gaussian. Values less than 0.
     2824or greater than 1. make no physical sense. <o:p></o:p></span></p>
    30882825
    30892826<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'><b><span
     
    31072844
    31082845<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
    3109 style='mso-fareast-font-family:"Times New Roman"'>is treated in one of two ways.
    3110 Intensity corrections can be added to the model here or a full texture model is
    3111 possible with the &quot;<u><span style='color:blue'><a href="#Texture">Texture</a></span></u>&quot;
     2846style='mso-fareast-font-family:"Times New Roman"'>is treated in one of two
     2847ways. Intensity corrections can be added to the model here or a full texture
     2848model is possible with the &quot;<u><span style='color:blue'><a href="#Texture">Texture</a></span></u>&quot;
    31122849tab (which usually requires multiple histograms at different sample or detector
    31132850settings). The approaches available here are March-<span class=SpellE>Dollase</span>,
    31142851which requires a definition of a unique axis (in crystallographic coordinates)
    31152852and the relative amount of excess or depletion of crystallites in that
    3116 direction; or Spherical Harmonics, where the selection of an order determines the
    3117 shape of the probability surface (which is always constrained to match the
     2853direction; or Spherical Harmonics, where the selection of an order determines
     2854the shape of the probability surface (which is always constrained to match the
    31182855symmetry of the crystal system). <o:p></o:p></span></p>
    31192856
     
    31552892
    31562893<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3157 margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo4;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2894margin-left:.5in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    31582895style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3159 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3160 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>In this
    3161 tab, menu items allow copying values or refinement flags to histograms/phases
    3162 and selection of which histograms are used in the current phase. <o:p></o:p></span></p>
     2896style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2897style='mso-fareast-font-family:"Times New Roman"'>In this tab, menu items allow
     2898copying values or refinement flags to histograms/phases and selection of which
     2899histograms are used in the current phase. <o:p></o:p></span></p>
    31632900
    31642901<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3165 margin-left:.5in;text-indent:-.25in;mso-list:l12 level1 lfo4;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2902margin-left:.5in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    31662903style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3167 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3168 dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>The plot
    3169 selection items allow for three dimensional representations of the <span
    3170 class=SpellE>microstrain</span> or crystallite size distributions (which are
    3171 spheres for isotropic treatments); preferred orientation can be plotted as a
    3172 Psi scan (a plot of relative crystallite abundance for a particular reflection
    3173 as a function of azimuthal angle) or as an inverse pole figure (which shows in
    3174 a stereographic projection the probability distribution for different
    3175 reciprocal lattice directions for a particular sample orientation). <o:p></o:p></span></p>
     2904style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2905style='mso-fareast-font-family:"Times New Roman"'>The plot selection items
     2906allow for three dimensional representations of the <span class=SpellE>microstrain</span>
     2907or crystallite size distributions (which are spheres for isotropic treatments);
     2908preferred orientation can be plotted as a Psi scan (a plot of relative
     2909crystallite abundance for a particular reflection as a function of azimuthal
     2910angle) or as an inverse pole figure (which shows in a stereographic projection
     2911the probability distribution for different reciprocal lattice directions for a
     2912particular sample orientation). <o:p></o:p></span></p>
    31762913
    31772914<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
     
    31922929
    31932930<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3194 text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2931text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    31952932style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3196 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3197 dir=LTR></span>1. Atom selection from table - These are controlled by the mouse
    3198 and the Shift/Ctrl/Alt keys. Note that for most purposes (one exception is atom
    3199 reordering which requires an Alt-Left-click on the rows), selection of any cell
    3200 for an atom will work equivalently with selection of the entire row. Upon
    3201 selection the atoms will turn green in the structure drawing:</p>
    3202 
    3203 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3204 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2933style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Atom
     2934selection from table </b>- These are controlled by the mouse and the Shift/Ctrl/Alt
     2935keys. Note that for most purposes (one exception is atom reordering which
     2936requires an Alt-Left-click on the rows), selection of any cell for an atom will
     2937work equivalently with selection of the entire row. Upon selection the atoms
     2938will turn green in the structure drawing:</p>
     2939
     2940<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2941auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32052942class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32062943color:windowtext;text-decoration:none;text-underline:none'><span
    3207 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3208 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3209 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Left Mouse
    3210 Button (LMB)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3211 – on a row number selects the atom.<span class=MsoHyperlink><span
    3212 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    3213 
    3214 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3215 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2944style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2945</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2946style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span
     2947style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
     2948the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     2949none;text-underline:none'><o:p></o:p></span></span></span></p>
     2950
     2951<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2952auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32162953class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32172954color:windowtext;text-decoration:none;text-underline:none'><span
    3218 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3219 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3220 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
    3221 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects all
    3222 atoms from last selection to the selected row (or top is none previously
     2955style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2956</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2957style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
     2958style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
     2959all atoms from last selection to the selected row (or top is none previously
    32232960selected).<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    32242961none;text-underline:none'><o:p></o:p></span></span></span></p>
    32252962
    32262963<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3227 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2964auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32282965class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32292966color:windowtext;text-decoration:none;text-underline:none'><span
    3230 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3231 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3232 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
     2967style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2968</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2969style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
    32332970style='mso-fareast-font-family:"Times New Roman"'> – on a row number
    32342971selects/deselects the atom.<span class=MsoHyperlink><span style='color:windowtext;
     
    32362973
    32372974<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3238 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2975auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32392976class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32402977color:windowtext;text-decoration:none;text-underline:none'><span
    3241 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3242 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3243 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
     2978style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2979</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     2980style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
    32442981style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    3245 that atom for moving; the status line at bottom of window will show name of atom
    3246 selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
     2982that atom for moving; the status line at bottom of window will show name of
     2983atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
    32472984select a target row for this atom; insertion will be before this row and the
    32482985table will be updated to show the change. NB: <span class=GramE>the</span> <b
     
    32522989
    32532990<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3254 auto;text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     2991auto;text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32552992class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32562993color:windowtext;text-decoration:none;text-underline:none'><span
    3257 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3258 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3259 normal'>Double left click a Type column heading</b>: a dialog box is shown that
    3260 allows you to select all atoms with that type. <span class=MsoHyperlink><span
    3261 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    3262 none;text-underline:none'><o:p></o:p></span></span></p>
     2994style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2995</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
     2996left <span class=GramE>click</span> a Type column heading</b>: a dialog box is
     2997shown that allows you to select all atoms with that type. <span
     2998class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
     2999color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p>
    32633000
    32643001<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3265 auto;text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3002auto;text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32663003class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32673004color:windowtext;text-decoration:none;text-underline:none'><span
    3268 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3269 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3270 normal'>Double click a refine or I/A column heading</b><span style='mso-fareast-font-family:
     3005style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3006</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
     3007click a refine or I/A column heading</b><span style='mso-fareast-font-family:
    32713008"Times New Roman"'>: a dialog box will be shown with choices to be applied to
    32723009every atom in the list.<span class=MsoHyperlink><span style='color:windowtext;
     
    32743011
    32753012<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3276 auto;text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3013auto;text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32773014class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32783015color:windowtext;text-decoration:none;text-underline:none'><span
    3279 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3280 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3281 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Atom data item
    3282 editing tools</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    3283 – These are controlled by the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b>
    3284 ignored, <b style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b
    3285 style='mso-bidi-font-weight:normal'>Ctrl</b> allow selection of multiple <span
    3286 class=GramE>cells</span> but no use is made of them). An individual data item
    3287 can be cut/pasted anywhere including from/to another document. Bad entries are
    3288 rejected. If any entry is changed, press <b style='mso-bidi-font-weight:normal'>Enter</b>
    3289 key or select another atom entry to apply the change.<span class=MsoHyperlink><span
     3016style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3017</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3018style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span
     3019style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by
     3020the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
     3021style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b style='mso-bidi-font-weight:
     3022normal'>Ctrl</b> allow selection of multiple <span class=GramE>cells</span> but
     3023no use is made of them). An individual data item can be cut/pasted anywhere
     3024including from/to another document. Bad entries are rejected. If any entry is
     3025changed, press <b style='mso-bidi-font-weight:normal'>Enter</b> key or select
     3026another atom entry to apply the change.<span class=MsoHyperlink><span
    32903027style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    32913028
    32923029<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3293 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3030auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    32943031class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32953032color:windowtext;text-decoration:none;text-underline:none'><span
    3296 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3297 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3298 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
     3033style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3034</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3035style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
    32993036style='mso-fareast-font-family:"Times New Roman"'> – can change to any text
    33003037string. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     
    33023039
    33033040<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3304 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3041auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33053042class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33063043color:windowtext;text-decoration:none;text-underline:none'><span
    3307 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3308 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3309 normal'><span style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
     3044style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3045</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3046style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
    33103047style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of
    33113048the Periodic Table of the elements; select the element/valence desired; the
     
    33143051
    33153052<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3316 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3053auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33173054class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33183055color:windowtext;text-decoration:none;text-underline:none'><span
    3319 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3320 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3321 normal'><span style='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span
     3056style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3057</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3058style='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span
    33223059style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of
    33233060allowed refinement flag choices to be shown; select one (top entry is blank for
     
    33263063
    33273064<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3328 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3065auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33293066class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33303067color:windowtext;text-decoration:none;text-underline:none'><span
    3331 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3332 </span></span></span></span><![endif]><span dir=LTR></span><span class=SpellE><span
    3333 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3334 "Times New Roman"'>x,y</span></b></span><b style='mso-bidi-font-weight:normal'><span
    3335 style='mso-fareast-font-family:"Times New Roman"'>,z</span></b></span><span
     3068style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3069</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
     3070style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x,y</span></b></span><b
     3071style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>,z</span></b></span><span
    33363072style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate.
    3337 Fractions (<span class=GramE>e.g.</span> 1/3, 1/4) are allowed.<span
    3338 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3339 text-underline:none'><o:p></o:p></span></span></span></p>
    3340 
    3341 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3342 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3073Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
     3074style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     3075
     3076<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3077auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33433078class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33443079color:windowtext;text-decoration:none;text-underline:none'><span
    3345 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    3346 </span></span></span></span><![endif]><span dir=LTR></span><span class=SpellE><span
    3347 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
    3348 "Times New Roman"'>frac,Uiso</span></b></span><b style='mso-bidi-font-weight:
    3349 normal'><span style='mso-fareast-font-family:"Times New Roman"'>,Uij</span></b></span><span
     3080style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3081</span></span></span></span><![endif]><span class=SpellE><span class=GramE><b
     3082style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso</span></b></span><b
     3083style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>,Uij</span></b></span><span
    33503084style='mso-fareast-font-family:"Times New Roman"'> – change these values;
    33513085fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
     
    33533087
    33543088<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3355 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3089auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33563090class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33573091color:windowtext;text-decoration:none;text-underline:none'><span
    3358 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3359 </span></span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    3360 normal'><span style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
     3092style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3093</span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
     3094style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
    33613095style='mso-fareast-font-family:"Times New Roman"'> – select one of <b
    33623096style='mso-bidi-font-weight:normal'>I</b>(<span class=SpellE>sotropic</span>)
     
    33683102
    33693103<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3370 auto;text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3104auto;text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33713105style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3372 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3373 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit Atoms’ - </b>The
    3374 edit menu shows operations that can be performed on your selected atoms. You
    3375 must select one or more atoms before using many of the menu items.</p>
    3376 
    3377 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3378 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3106style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     3107‘<b style='mso-bidi-font-weight:normal'>Edit Atoms’ - </b>The edit menu shows
     3108operations that can be performed on your selected atoms. You must select one or
     3109more atoms before using many of the menu items.</p>
     3110
     3111<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3112auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33793113style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3380 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3381 dir=LTR></span><b>On selected atoms …</b> - </p>
     3114style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>On
     3115selected atoms …</b> - </p>
    33823116
    33833117<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3384 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3118auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33853119style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3386 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3387 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Refine selected </b>– A
    3388 popup dialog box appears; select refinement flags to apply to all selected
    3389 atoms.</p>
     3120style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3121style='mso-bidi-font-weight:normal'>Refine selected </b>– A popup dialog box
     3122appears; select refinement flags to apply to all selected atoms.</p>
    33903123
    33913124<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3392 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3125auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    33933126style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3394 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3395 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Modify parameters</b> – A
    3396 popup dialog box appears with a list of atom parameter names; select one to
    3397 apply to all selected atoms. <b style='mso-bidi-font-weight:normal'>Name</b>
    3398 will rename selected atoms according to position in table (e.g. <span
    3399 class=GramE>Na(</span>1) for Na atom as 1<sup>st</sup> atom in list in row
    3400 ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will give periodic table
    3401 popup; selected element valence will be used for all selected atoms and atoms
    3402 names will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b> will give
    3403 popup with choices to be used for all selected atoms. <span class=SpellE><span
    3404 class=GramE><b style='mso-bidi-font-weight:normal'>x,y</b></span><b
    3405 style='mso-bidi-font-weight:normal'>,z</b></span> will give popup for shift to
    3406 be applied to the parameter for all selected atoms. <span class=SpellE><b
    3407 style='mso-bidi-font-weight:normal'>Uiso</b></span> and <b style='mso-bidi-font-weight:
    3408 normal'>frac</b> will give popup for new value to be used for all selected
    3409 atoms. </p>
     3127style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3128style='mso-bidi-font-weight:normal'>Modify parameters</b> – A popup dialog box
     3129appears with a list of atom parameter names; select one to apply to all
     3130selected atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected
     3131atoms according to position in table (e.g. <span class=GramE>Na(</span>1) for
     3132Na atom as 1<sup>st</sup> atom in list in row ‘0’). <b style='mso-bidi-font-weight:
     3133normal'>Type</b> will give periodic table popup; selected element valence will
     3134be used for all selected atoms and atoms names will be changed. <b
     3135style='mso-bidi-font-weight:normal'>I/A</b> will give popup with choices to be
     3136used for all selected atoms. <span class=SpellE><span class=GramE><b
     3137style='mso-bidi-font-weight:normal'>x,y</b></span><b style='mso-bidi-font-weight:
     3138normal'>,z</b></span> will give popup for shift to be applied to the parameter
     3139for all selected atoms. <span class=SpellE><b style='mso-bidi-font-weight:normal'>Uiso</b></span>
     3140and <b style='mso-bidi-font-weight:normal'>frac</b> will give popup for new
     3141value to be used for all selected atoms. </p>
    34103142
    34113143<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3412 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3144auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34133145style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3414 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3415 dir=LTR></span><b>Set viewpoint</b> – Set the viewpoint to be position of 1st
    3416 selected atom</p>
     3146style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b>Set
     3147viewpoint</b> – Set the viewpoint to be position of 1st selected atom</p>
    34173148
    34183149<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3419 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3150auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34203151style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3421 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3422 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Move atom to viewpoint </b>–
    3423 Move a single atom to viewpoint in plot.</p>
     3152style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3153style='mso-bidi-font-weight:normal'>Move atom to viewpoint </b>– Move a single
     3154atom to viewpoint in plot.</p>
    34243155
    34253156<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3426 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3157auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34273158style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3428 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3429 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert atom</b> – insert
    3430 an H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 before the selected
    3431 atom, it is also drawn as an H atom in the structure plot.</p>
     3159style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3160style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name= <span
     3161class=SpellE>Unk</span>) at 0,0,0 before the selected atom, it is also drawn as
     3162an H atom in the structure plot.</p>
    34323163
    34333164<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3434 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3165auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34353166style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3436 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3437 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert viewpoint</b> –
    3438 insert an H atom (name= <span class=SpellE>Unk</span>) before the selected atom
    3439 with coordinates matching the location of the viewpoint, it is also drawn as an
    3440 H atom in the structure plot.</p>
     3167style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3168style='mso-bidi-font-weight:normal'>Insert viewpoint</b> – insert an H atom
     3169(name= <span class=SpellE>Unk</span>) before the selected atom with coordinates
     3170matching the location of the viewpoint, it is also drawn as an H atom in the
     3171structure plot.</p>
    34413172
    34423173<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3443 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3174auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34443175style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    3445 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3446 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Calc H atoms </b>– insert
    3447 H-atoms in standard positions based on bonding patterns about selected atoms.</p>
     3176style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3177style='mso-bidi-font-weight:normal'>Calc H atoms </b>– insert H-atoms in
     3178standard positions based on bonding patterns about selected atoms.</p>
    34483179
    34493180<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3450 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3181auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34513182style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
    3452 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3453 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atom</b> –
    3454 selected atoms will be deleted from the atom list; they should also vanish from
    3455 the structure drawing.</p>
     3183style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3184style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be
     3185deleted from the atom list; they should also vanish from the structure drawing.</p>
    34563186
    34573187<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3458 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3188auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34593189style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
    3460 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    3461 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Transform atoms</b> – A
    3462 popup dialog box appears; select space group operator/unit cell translation to
    3463 apply to the selected atoms. You can optionally force the result to be within
    3464 the unit cell and optionally generate a new set of atom positions. You may also
    3465 invert a <span class=SpellE>noncentrosymmetric</span> structure. NB: many of
    3466 these operations only make sense if all atoms are selected.</p>
     3190style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3191style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box
     3192appears; select space group operator/unit cell translation to apply to the
     3193selected atoms. You can optionally force the result to be within the unit cell
     3194and optionally generate a new set of atom positions. You may also invert a <span
     3195class=SpellE>noncentrosymmetric</span> structure. NB: many of these operations
     3196only make sense if all atoms are selected.</p>
    34673197
    34683198<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3469 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3199auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34703200style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
    3471 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><span
    3472 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Select all </b>– Selects
    3473 all atoms for further changes. Atoms in drawing will turn green.</p>
     3201style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3202style='mso-bidi-font-weight:normal'>Select all </b>– Selects all atoms for
     3203further changes. Atoms in drawing will turn green.</p>
    34743204
    34753205<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3476 auto;text-indent:-.25in;mso-list:l3 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3206auto;text-indent:-.25in;mso-list:l2 level4 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34773207style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
    3478 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><span
    3479 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Select from list </b>– A
    3480 popup appears allowing selection of atoms for further changes. Selected atoms
    3481 will turn green.</p>
    3482 
    3483 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3484 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3208style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
     3209style='mso-bidi-font-weight:normal'>Select from list </b>– A popup appears
     3210allowing selection of atoms for further changes. Selected atoms will turn
     3211green.</p>
     3212
     3213<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3214auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34853215style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3486 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3487 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append atom</b> – add an
    3488 H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 to the end of the atom
    3489 table, it is also drawn as an H atom in the structure plot.</p>
    3490 
    3491 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3492 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3216style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3217style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= <span
     3218class=SpellE>Unk</span>) at 0,0,0 to the end of the atom table, it is also
     3219drawn as an H atom in the structure plot.</p>
     3220
     3221<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3222auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    34933223style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3494 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3495 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append viewpoint</b> –
    3496 add an H atom (name= <span class=SpellE>Unk</span>) to the end of the atom
    3497 table with coordinates matching the location of the viewpoint, it is drawn as
    3498 an H atom in the structure plot.</p>
    3499 
    3500 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3501 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3224style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3225style='mso-bidi-font-weight:normal'>Append viewpoint</b> – add an H atom (name=
     3226<span class=SpellE>Unk</span>) to the end of the atom table with coordinates
     3227matching the location of the viewpoint, it is drawn as an H atom in the
     3228structure plot.</p>
     3229
     3230<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3231auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35023232style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3503 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3504 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Update H atoms </b>– </p>
    3505 
    3506 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3507 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3234style='mso-bidi-font-weight:normal'>Update H atoms </b>– </p>
     3235
     3236<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3237auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35083238style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3509 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3510 dir=LTR></span><b>Assemble molecule</b> – move atoms to create single <span
    3511 class=GramE>molecule;</span> not appropriate for extended structures.</p>
    3512 
    3513 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3514 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3239style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Assemble
     3240molecule</b> – move atoms to create single <span class=GramE>molecule;</span>
     3241not appropriate for extended structures.</p>
     3242
     3243<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3244auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35153245style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3516 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3517 dir=LTR></span><b>Collect atoms</b> – move atoms to be closest to selected
    3518 position</p>
    3519 
    3520 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3521 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3246style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3247</span></span></span><![endif]><b>Collect atoms</b> – move atoms to be closest
     3248to selected position</p>
     3249
     3250<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3251auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35223252style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3523 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3524 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reload draw atoms</b> –
    3525 reload drawing atoms from current atom list.</p>
     3253style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3254style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – reload drawing
     3255atoms from current atom list.</p>
    35263256
    35273257<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3528 auto;text-indent:-.25in;mso-list:l3 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3258auto;text-indent:-.25in;mso-list:l2 level1 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35293259style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3530 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3531 dir=LTR></span>Menu<b style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p>
    3532 
    3533 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3534 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3260style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
     3261style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p>
     3262
     3263<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3264auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35353265style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3536 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3537 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Show Distances &amp;
    3538 Angles – </b>compute distances and angles with <span class=SpellE>esds</span>
    3539 (if possible) for selected atoms. A popup dialog box will appear with distance
    3540 angle controls. NB: if atoms have been added or their type changed, you may
    3541 need to do a <b style='mso-bidi-font-weight:normal'>Reset</b> of this dialog
    3542 box before proceeding.</p>
    3543 
    3544 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3545 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3266style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3267style='mso-bidi-font-weight:normal'>Show Distances &amp; Angles – </b>compute
     3268distances and angles with <span class=SpellE>esds</span> (if possible) for
     3269selected atoms. A popup dialog box will appear with distance angle controls.
     3270NB: if atoms have been added or their type changed, you may need to do a <b
     3271style='mso-bidi-font-weight:normal'>Reset</b> of this dialog box before
     3272proceeding.</p>
     3273
     3274<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3275auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35463276style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3547 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3548 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Save Distances &amp;
    3549 Angles –</b> same as a. but reports result to a file with extension <span
    3550 class=GramE>“.<span class=SpellE>disagl</span></span>”.</p>
    3551 
    3552 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3553 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3277style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3278style='mso-bidi-font-weight:normal'>Save Distances &amp; Angles –</b> same as
     3279a. but reports result to a file with extension <span class=GramE>“.<span
     3280class=SpellE>disagl</span></span>”.</p>
     3281
     3282<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3283auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35543284style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3555 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3556 dir=LTR></span><b>Histogram bonds and angles</b> – forms histograms of bond
    3557 lengths &amp; angles about selected atoms.</p>
    3558 
    3559 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3560 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3285style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Histogram
     3286bonds and angles</b> – forms histograms of bond lengths &amp; angles about
     3287selected atoms.</p>
     3288
     3289<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3290auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35613291style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3562 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3563 dir=LTR></span><b>Apportion atom frac</b> – after selection of a 2<sup>nd</sup>
    3564 element; this determines from atomic number and neutron scattering length the
    3565 atom fractions of each type for selected atoms and presents results on the
    3566 console.</p>
    3567 
    3568 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3569 auto;text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3292style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Apportion
     3293atom frac</b> – after selection of a 2<sup>nd</sup> element; this determines
     3294from atomic number and neutron scattering length the atom fractions of each
     3295type for selected atoms and presents results on the console.</p>
     3296
     3297<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3298auto;text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35703299style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3571 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3572 dir=LTR></span><b>Density </b>– calculate density</p>
     3300style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Density
     3301</b>– calculate density</p>
    35733302
    35743303<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    3575 text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3304text-indent:-.25in;mso-list:l2 level2 lfo6;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    35763305style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3577 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3578 dir=LTR></span><b>ISODISTORT mode values</b> - </p>
     3306style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3307</span></span></span><![endif]><b>ISODISTORT mode values</b> - </p>
    35793308
    35803309<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
     
    36003329"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Right</b></span></span><b><span
    36013330style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
    3602 style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button translates
    3603 the fractional coordinates assigned to the viewpoint (which is kept at the
    3604 center of the plot). The structure will appear to translate. The viewpoint can
    3605 also be entered directly in the Draw Options. <o:p></o:p></span></p>
     3331style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button
     3332translates the fractional coordinates assigned to the viewpoint (which is kept
     3333at the center of the plot). The structure will appear to translate. The
     3334viewpoint can also be entered directly in the Draw Options. <o:p></o:p></span></p>
    36063335
    36073336<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
     
    36493378
    36503379<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    3651 text-indent:-.25in;mso-list:l7 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3380text-indent:-.25in;mso-list:l4 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    36523381style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3653 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3654 </span></span></span><![endif]><span dir=LTR></span><b><span style='mso-fareast-font-family:
    3655 "Times New Roman"'>Key ‘n’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    3656 Select next atom in the displayed atom list.<o:p></o:p></span></p>
     3382Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3383</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
     3384‘n’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select
     3385next atom in the displayed atom list.<o:p></o:p></span></p>
    36573386
    36583387<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    3659 auto;text-indent:-.25in;mso-list:l7 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3388auto;text-indent:-.25in;mso-list:l4 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    36603389style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3661 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3662 </span></span></span><![endif]><span dir=LTR></span><b><span style='mso-fareast-font-family:
    3663 "Times New Roman"'>Key ‘p’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>:
    3664 Select the previous atom in the displayed atom list.<o:p></o:p></span></p>
     3390Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3391</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
     3392‘p’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select
     3393the previous atom in the displayed atom list.<o:p></o:p></span></p>
    36653394
    36663395<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    3667 text-indent:-.25in;mso-list:l7 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3396text-indent:-.25in;mso-list:l4 level1 lfo8;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    36683397style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3669 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3670 </span></span></span><![endif]><span dir=LTR></span><b><span style='mso-fareast-font-family:
    3671 "Times New Roman"'>Key ‘c’:</span></b><span style='mso-fareast-font-family:
    3672 "Times New Roman"'> Set viewpoint at unit cell center. <span class=GramE>Resets</span>
    3673 n/p selection item to 1<sup>st</sup> atom.<o:p></o:p></span></p>
     3398Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3399</span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
     3400‘c’:</span></b><span style='mso-fareast-font-family:"Times New Roman"'> Set
     3401viewpoint at unit cell center. Resets n/p selection item to 1<sup>st</sup>
     3402atom.<o:p></o:p></span></p>
    36743403
    36753404<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
     
    36853414
    36863415<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'>The
    3687 Draw Options window provides access to <span class=GramE>a number of</span>
    3688 items that control how the structure is displayed. </p>
     3416Draw Options window provides access to a number of items that control how the
     3417structure is displayed. </p>
    36893418
    36903419<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
     
    37503479
    37513480<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3752 text-indent:-.25in;mso-list:l8 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
     3481text-indent:-.25in;mso-list:l5 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
    37533482style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3754 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3755 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from table</b>:
    3756 select individual atoms by a left click of the mouse when pointed at the left
    3757 most column (atom numbers) of the atom display; hold down the Ctrl key to add
    3758 to your selection; a previously selected atom will be deselected; hold down
    3759 Shift key to select from last in list selected to current selection. A selected
    3760 atom will be highlighted (in grey) and the atoms will be shown in green on the
    3761 plot. Selection without the Ctrl key will clear previous selections. A double
    3762 left click in the (empty) upper left box will select or deselect all atoms.</p>
     3483style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3484style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select
     3485individual atoms by a left click of the mouse when pointed at the left most
     3486column (atom numbers) of the atom display; hold down the Ctrl key to add to
     3487your selection; a previously selected atom will be deselected; hold down Shift
     3488key to select from last in list selected to current selection. A selected atom
     3489will be highlighted (in grey) and the atoms will be shown in green on the plot.
     3490Selection without the Ctrl key will clear previous selections. A double left
     3491click in the (empty) upper left box will select or deselect all atoms.</p>
    37633492
    37643493<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3765 auto;text-indent:-.25in;mso-list:l8 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
     3494auto;text-indent:-.25in;mso-list:l5 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
    37663495style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3767 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3768 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>:
    3769 select an atom by a left click of the mouse while holding down the Shift key
    3770 and pointed at the center of the displayed atom, it will turn green if
    3771 successful and the corresponding entry in the table will be highlighted (in
    3772 grey); any previous selections will be cleared. To add <span class=GramE>to
    3773 .your</span> selection use the right mouse button (Shift down); if a previously
    3774 selection is reselected it is removed from the selection list. <b
    3775 style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding
    3776 behind the one you are trying to <span class=GramE>select,</span> they may be
    3777 selected inadvertently. You can rotate the structure anytime during the
    3778 selection process.</p>
     3496style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3497style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an
     3498atom by a left click of the mouse while holding down the Shift key and pointed
     3499at the center of the displayed atom, it will turn green if successful and the
     3500corresponding entry in the table will be highlighted (in grey); any previous
     3501selections will be cleared. To add <span class=GramE>to .your</span> selection
     3502use the right mouse button (Shift down); if a previously selection is
     3503reselected it is removed from the selection list. <b style='mso-bidi-font-weight:
     3504normal'>NB</b>: beware of atoms that are hiding behind the one you are trying
     3505to <span class=GramE>select,</span> they may be selected inadvertently. You can
     3506rotate the structure anytime during the selection process.</p>
    37793507
    37803508<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3781 auto;text-indent:-.25in;mso-list:l8 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
     3509auto;text-indent:-.25in;mso-list:l5 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
    37823510style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3783 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3784 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a Name,
    3785 Type and <span class=SpellE>Sym</span> Op column heading</b>: a dialog box is
    3786 shown that allows you to select all atoms with that characteristic. For
     3511style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3512style='mso-bidi-font-weight:normal'>Double left <span class=GramE>click</span>
     3513a Name, Type and <span class=SpellE>Sym</span> Op column heading</b>: a dialog
     3514box is shown that allows you to select all atoms with that characteristic. For
    37873515example, selecting the Type column will show all the atom types; your choice
    37883516will then cause all those atoms to be selected.</p>
    37893517
    37903518<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3791 auto;text-indent:-.25in;mso-list:l8 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
     3519auto;text-indent:-.25in;mso-list:l5 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
    37923520style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3793 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3794 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a
    3795 Style, Label or Color column</b>: a dialog box is shown that allows you to
     3521style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3522style='mso-bidi-font-weight:normal'>Double left <span class=GramE>click</span>
     3523a Style, Label or Color column</b>: a dialog box is shown that allows you to
    37963524select a rendering option for all the atoms. For Color a color choice dialog is
    37973525displayed that covers the entire color spectrum. Choose a color by any of the
     
    38033531
    38043532<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3805 auto;text-indent:-.25in;mso-list:l8 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
     3533auto;text-indent:-.25in;mso-list:l5 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
    38063534style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3807 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3808 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The
    3809 edit menu shows operations that can be performed on your selected atoms. You
    3810 must select one or more atoms before using any of the menu items. Most of these
    3811 items can also be accessed by selecting one or more atoms and <span
    3812 class=GramE>right-clicking</span> the mouse.</p>
    3813 
    3814 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3815 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3535style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     3536‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
     3537operations that can be performed on your selected atoms. You must select one or
     3538more atoms before using any of the menu items. Most of these items can also be
     3539accessed by selecting one or more atoms and <span class=GramE>right-clicking</span>
     3540the mouse.</p>
     3541
     3542<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3543auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38163544style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3817 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3818 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom style</b> – select
    3819 the rendering style for the selected atoms</p>
    3820 
    3821 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3822 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3545style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3546style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style
     3547for the selected atoms</p>
     3548
     3549<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3550auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38233551style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3824 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3825 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom label</b> – select
    3826 the item to be shown as a label for each atom in selection. The choices <span
    3827 class=GramE>are:</span> none, type, name or number.</p>
    3828 
    3829 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3830 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3552style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3553style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be shown
     3554as a label for each atom in selection. The choices <span class=GramE>are:</span>
     3555none, type, name or number.</p>
     3556
     3557<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3558auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38313559style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3832 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3833 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom color</b> – select
    3834 the color for the atom; a color choice dialog is displayed that covers the
    3835 entire color spectrum. Choose a color by any of the means available, press the
    3836 “Add to Custom Colors”, select that color in the Custom colors display and then
    3837 press OK.</p>
    3838 
    3839 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3840 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3560style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3561style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the
     3562atom; a color choice dialog is displayed that covers the entire color spectrum.
     3563Choose a color by any of the means available, press the “Add to Custom Colors”,
     3564select that color in the Custom colors display and then press OK.</p>
     3565
     3566<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3567auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38413568style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3842 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3843 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reset atom colors</b> –
    3844 return the atom color back to their defaults for the selected atoms.</p>
    3845 
    3846 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3847 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3569style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3570style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom
     3571color back to their defaults for the selected atoms.</p>
     3572
     3573<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3574auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38483575style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3849 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3850 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Edit atom radii </b>- </p>
    3851 
    3852 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3853 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3576style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3577style='mso-bidi-font-weight:normal'>Edit atom radii </b>- </p>
     3578
     3579<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3580auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38543581style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3855 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3856 dir=LTR></span><span class=GramE><b style='mso-bidi-font-weight:normal'>View
    3857 point</b></span> – position the plot view point to the first atom in the
    3858 selection.</p>
    3859 
    3860 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3861 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3582style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3583</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     3584normal'>View point</b></span> – position the plot view point to the first atom
     3585in the selection.</p>
     3586
     3587<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3588auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38623589style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3863 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3864 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Select from list </b>- </p>
    3865 
    3866 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3867 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3590style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3591style='mso-bidi-font-weight:normal'>Select from list </b>- </p>
     3592
     3593<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3594auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38683595style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    3869 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3870 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Add atoms</b> – using the
    3871 selected atoms, new ones are added to the bottom of the list after applying
    3872 your choice of symmetry operator and unit cell translation selected via a
    3873 dialog display. Duplicate atom positions are not retained. Any anisotropic
    3874 thermal displacement parameters (<span class=SpellE>Uij</span>) will be
    3875 transformed as appropriate.</p>
    3876 
    3877 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3878 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3596style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3597style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms,
     3598new ones are added to the bottom of the list after applying your choice of
     3599symmetry operator and unit cell translation selected via a dialog display.
     3600Duplicate atom positions are not retained. Any anisotropic thermal displacement
     3601parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
     3602
     3603<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3604auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38793605style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    3880 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3881 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Add sphere of atoms </b>-
    3882 </p>
    3883 
    3884 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3885 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3606style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3607</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Add
     3608sphere of atoms </b>- </p>
     3609
     3610<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3611auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38863612style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    3887 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3888 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Transform draw atoms</b>
    3889 – apply a symmetry operator and unit cell translation to the set of selected
    3890 atoms; they will be changed in place. Any anisotropic thermal displacement
    3891 parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
    3892 
    3893 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3894 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3613style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3614</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Transform
     3615draw atoms</b> – apply a symmetry operator and unit cell translation to the set
     3616of selected atoms; they will be changed in place. Any anisotropic thermal
     3617displacement parameters (<span class=SpellE>Uij</span>) will be transformed as
     3618appropriate.</p>
     3619
     3620<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3621auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    38953622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span
    3896 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3897 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> –
    3898 using the atoms currently in the draw atom table, find all atoms that belong in
    3899 the coordination sphere around the selected atoms via unit cell translations.
    3900 NB: symmetry operations are not used in this search.</p>
    3901 
    3902 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3903 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3624style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms
     3625currently in the draw atom table, find all atoms that belong in the
     3626coordination sphere around the selected atoms via unit cell translations. NB:
     3627symmetry operations are not used in this search.</p>
     3628
     3629<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3630auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39043631style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>l.<span
    3905 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3906 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill unit cell</b> -
    3907 using the atoms currently selected from the draw atom table, find all atoms
    3908 that fall inside or on the edge/surface/corners of the unit cell. This
    3909 operation is frequently performed before Fill CN-sphere.</p>
    3910 
    3911 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3912 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3632style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     3633</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
     3634cell</b> - using the atoms currently selected from the draw atom table, find
     3635all atoms that fall inside or on the edge/surface/corners of the unit cell.
     3636This operation is frequently performed before Fill CN-sphere.</p>
     3637
     3638<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3639auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39133640style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>m.<span
    3914 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp; </span></span></span><![endif]><span
    3915 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Complete molecule </b>– </p>
    3916 
    3917 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3918 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3641style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3642style='mso-bidi-font-weight:normal'>Complete molecule </b>– </p>
     3643
     3644<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3645auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39193646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>n.<span
    3920 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3921 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Create void map </b>- </p>
    3922 
    3923 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3924 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3648style='mso-bidi-font-weight:normal'>Create void map </b>- </p>
     3649
     3650<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3651auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39253652style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>o.<span
    3926 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3927 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear
    3928 the entire draw atom table; it is then refilled from the Atoms table. You
    3929 should do this operation after any changes in the Atoms table, <span
    3930 class=GramE>e.g.</span> by a structure refinement.</p>
    3931 
    3932 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3933 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3653style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3654style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw
     3655atom table; it is then refilled from the Atoms table. You should do this
     3656operation after any changes in the Atoms table, e.g. by a structure refinement.</p>
     3657
     3658<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3659auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39343660style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>p.<span
    3935 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3936 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Update draw atoms </b>– </p>
    3937 
    3938 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3939 auto;text-indent:-.25in;mso-list:l11 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
     3661style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3662style='mso-bidi-font-weight:normal'>Update draw atoms </b>– </p>
     3663
     3664<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3665auto;text-indent:-.25in;mso-list:l8 level1 lfo12;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    39403666style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>q.<span
    3941 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3942 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Load selected atoms </b>-
    3943 </p>
     3667style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3668style='mso-bidi-font-weight:normal'>Load selected atoms </b>- </p>
    39443669
    39453670<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3946 auto;text-indent:-.25in;mso-list:l8 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
     3671auto;text-indent:-.25in;mso-list:l5 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
    39473672style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3948 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3949 dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The
    3950 compute menu gives a choice of geometric calculations to be performed with the
    3951 selected atoms. You must select the appropriate number of atoms for these to
    3952 work and the computation is done for the atoms in selection order.</p>
    3953 
    3954 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3955 auto;text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
     3673style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     3674‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a
     3675choice of geometric calculations to be performed with the selected atoms. You must
     3676select the appropriate number of atoms for these to work and the computation is
     3677done for the atoms in selection order.</p>
     3678
     3679<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3680auto;text-indent:-.25in;mso-list:l5 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    39563681style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3957 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3958 dir=LTR></span><b style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this
    3959 calculates distance from <span class=GramE>view point</span> to all selected
    3960 draw atoms; result is given on the console window.</p>
    3961 
    3962 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3963 auto;text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
     3682style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3683style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates
     3684distance from <span class=GramE>view point</span> to all selected draw atoms;
     3685result is given on the console window.</p>
     3686
     3687<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3688auto;text-indent:-.25in;mso-list:l5 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    39643689style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3965 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3966 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b
    3967 style='mso-bidi-font-weight:normal'>Tors. </b>– when 2-4 atoms are selected, a
    3968 distance, angle or torsion angle will be found for them. The angles are
    3969 computed for the atoms in their selection order. The torsion angle is a <span
    3970 class=GramE>right hand</span> angle about the A2-A3 vector for the sequence of
    3971 atoms A1-A2-A3-A4. An estimated standard deviation is given for the calculated
    3972 value if a current variance-covariance matrix is available. The result is shown
    3973 on the console window; it may be cut &amp; pasted to another application (<span
    3974 class=GramE>e.g.</span> Microsoft Word).</p>
     3690style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3691style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight:
     3692normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion
     3693angle will be found for them. The angles are computed for the atoms in their
     3694selection order. The torsion angle is a <span class=GramE>right hand</span>
     3695angle about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4. An
     3696estimated standard deviation is given for the calculated value if a current
     3697variance-covariance matrix is available. The result is shown on the console
     3698window; it may be cut &amp; pasted to another application (e.g. Microsoft
     3699Word).</p>
    39753700
    39763701<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    3977 text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
     3702text-indent:-.25in;mso-list:l5 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    39783703style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3979 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3980 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Best plane</b> – when 4
    3981 or more atoms are selected, a best plane is determined for them. The result is
    3982 shown on the console window; it may be cut &amp; pasted to another application
    3983 (<span class=GramE>e.g.</span> Microsoft Word). Shown are the atom coordinates
    3984 transformed to Cartesian best plane coordinates where the largest range is over
    3985 the X-axis and the smallest is over the Z-axis with the origin at the
    3986 unweighted center of the selection. Root mean square displacements along each
    3987 axis for the best plane are also listed. The Z-axis RMS value indicates the
    3988 flatness of the proposed plane. <b style='mso-bidi-font-weight:normal'>NB</b>:
    3989 if you select (<span class=GramE>e.g.</span> all) atoms then Best plane will
    3990 give Cartesian coordinates for these atoms with respect to a coordinate system
    3991 where the X-axis is along the longest axis of the atom grouping and the Z-axis
    3992 is along the shortest distance. The origin is at the unweighted center of the
    3993 selected atoms.</p>
     3704style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     3705style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are
     3706selected, a best plane is determined for them. The result is shown on the
     3707console window; it may be cut &amp; pasted to another application (e.g.
     3708Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
     3709plane coordinates where the largest range is over the X-axis and the smallest
     3710is over the Z-axis with the origin at the unweighted center of the selection.
     3711Root mean square displacements along each axis for the best plane are also
     3712listed. The Z-axis RMS value indicates the flatness of the proposed plane. <b
     3713style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then
     3714Best plane will give Cartesian coordinates for these atoms with respect to a
     3715coordinate system where the X-axis is along the longest axis of the atom
     3716grouping and the Z-axis is along the shortest distance. The origin is at the
     3717unweighted center of the selected atoms.</p>
    39943718
    39953719<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
     
    40213745"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Right</b></span></span><b><span
    40223746style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
    4023 style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button
    4024 translates the fractional coordinates assigned to the view point (which is kept
    4025 at the center of the plot). The structure will appear to translate. (On Mac <span
     3747style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button translates
     3748the fractional coordinates assigned to the view point (which is kept at the
     3749center of the plot). The structure will appear to translate. (On Mac <span
    40263750class=SpellE>control+mouse</span> drag will also do this). The <span
    40273751class=GramE>view point</span> can also be entered directly in the Draw Options.
     
    40923816mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
    40933817"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
    4094 style='mso-fareast-font-family:"Times New Roman"'> down left button (left
    4095 drag): rotates axes around screen x &amp; y <o:p></o:p></span></p>
     3818style='mso-fareast-font-family:"Times New Roman"'> down left button (left drag):
     3819rotates axes around screen x &amp; y <o:p></o:p></span></p>
    40963820
    40973821<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
     
    41243848the atoms in the Draw Atoms list and to have atoms displayed as
    41253849&quot;Sticks&quot; or &quot;Ball-and-Sticks.&quot; The rigid body will be
    4126 displayed as &quot;Ball-and-Sticks<span class=GramE>&quot;</span> but bonds
    4127 will be in green. Use of the Alt key causes the above mouse movements to
    4128 reposition the rigid body rather than change the view of the crystal structure:<o:p></o:p></p>
     3850displayed as &quot;Ball-and-Sticks&quot; but bonds will be in green. Use of the
     3851Alt key causes the above mouse movements to reposition the rigid body rather
     3852than change the view of the crystal structure:<o:p></o:p></p>
    41293853
    41303854<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
     
    41573881the mouse with the right button down translates the rigid body in the screen x
    41583882&amp; y directions (rotate the plot to see and move in the rigid body in the
    4159 third direction.) Pressing the &quot;Lock&quot; checkbox next to the origin
    4160 location prevents the origin from being changed in this way. </BL><o:p></o:p></span></p>
     3883third direction.) Pressing the &quot;Lock&quot; checkbox next to the origin location
     3884prevents the origin from being changed in this way. </BL><o:p></o:p></span></p>
    41613885
    41623886<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
     
    41843908analysis using GSAS-II employs spherical harmonics modeling, as described by
    41853909Bunge, &quot;Texture Analysis in Materials Science&quot; (1982), and
    4186 implemented by Von <span class=SpellE>Dreele</span>, J. Appl. <span
    4187 class=SpellE>Cryst</span>., <b style='mso-bidi-font-weight:normal'>30</b>,
    4188 517-525 (1997) in GSAS. The even part of the orientation distribution function
    4189 (ODF) via the general axis equation</p>
     3910implemented by Von Dreele, J. Appl. <span class=SpellE>Cryst</span>., <b
     3911style='mso-bidi-font-weight:normal'>30</b>, 517-525 (1997) in GSAS. The even
     3912part of the orientation distribution function (ODF) via the general axis
     3913equation</p>
    41903914
    41913915<p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    42443968style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    42453969"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4246 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4247  id="_x0000_i1025" type="#_x0000_t75" style='width:268pt;height:42pt'>
    4248  <v:imagedata src="gsasII-phase_files/image003.emz" o:title="" chromakey="white"/>
    4249 </v:shape><![endif]--><![if !vml]><img width=268 height=42
     3970mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     3971 id="_x0000_i1025" type="#_x0000_t75" style='width:267.75pt;height:42pt'>
     3972 <v:imagedata src="gsasII-phase_files/image003.png" o:title="" chromakey="white"/>
     3973</v:shape><![endif]--><![if !vml]><img width=357 height=56
    42503974src="gsasII-phase_files/image004.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    42513975
     
    42663990"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    42673991top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4268 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4269  type="#_x0000_t75" style='width:33pt;height:26pt'>
    4270  <v:imagedata src="gsasII-phase_files/image005.emz" o:title="" chromakey="white"/>
    4271 </v:shape><![endif]--><![if !vml]><img width=33 height=26
     3992EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     3993 type="#_x0000_t75" style='width:33pt;height:26.25pt'>
     3994 <v:imagedata src="gsasII-phase_files/image005.png" o:title="" chromakey="white"/>
     3995</v:shape><![endif]--><![if !vml]><img width=44 height=35
    42723996src="gsasII-phase_files/image006.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    42733997style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     
    42824006"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    42834007top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4284 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4285  type="#_x0000_t75" style='width:30pt;height:26pt'>
    4286  <v:imagedata src="gsasII-phase_files/image007.emz" o:title="" chromakey="white"/>
    4287 </v:shape><![endif]--><![if !vml]><img width=30 height=26
     4008EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4009 type="#_x0000_t75" style='width:30pt;height:26.25pt'>
     4010 <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/>
     4011</v:shape><![endif]--><![if !vml]><img width=40 height=35
    42884012src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    42894013take on values according to the sample and crystal symmetries, respectively,
     
    42924016style='mso-bidi-font-weight:bold'>GSAS-II</span> according to the space group
    42934017symmetry and the user chosen sample symmetry. The available sample symmetries
    4294 are cylindrical, 2/m, mmm and no symmetry. The choice of sample symmetry profoundly
    4295 affects the selection of harmonic coefficients. For example, in the case of
    4296 cylindrical sample symmetry (fiber texture) only <i>k<sub>L</sub><sup>0</sup>(y)</i>
     4018are cylindrical, 2/m, mmm and no symmetry. The choice of sample symmetry
     4019profoundly affects the selection of harmonic coefficients. For example, in the
     4020case of cylindrical sample symmetry (fiber texture) only <i>k<sub>L</sub><sup>0</sup>(y)</i>
    42974021terms are nonzero so the rest are excluded from the summations and the set of <i>C<sub>L</sub><sup>0n</sup></i><sup>
    42984022</sup>coefficients is sufficient to describe the effect on the diffraction
     
    43084032"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    43094033top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4310 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4311  type="#_x0000_t75" style='width:30pt;height:26pt'>
    4312  <v:imagedata src="gsasII-phase_files/image009.emz" o:title="" chromakey="white"/>
    4313 </v:shape><![endif]--><![if !vml]><img width=30 height=26
     4034EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4035 type="#_x0000_t75" style='width:30pt;height:26.25pt'>
     4036 <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/>
     4037</v:shape><![endif]--><![if !vml]><img width=40 height=35
    43144038src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    43154039is defined for each reflection, h, <i>via</i> polar and azimuthal coordinates (<span
     
    43324056"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    43334057top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4334 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4335  type="#_x0000_t75" style='width:33pt;height:26pt'>
    4336  <v:imagedata src="gsasII-phase_files/image010.emz" o:title="" chromakey="white"/>
    4337 </v:shape><![endif]--><![if !vml]><img width=33 height=26
    4338 src="gsasII-phase_files/image011.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4058EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4059 type="#_x0000_t75" style='width:33pt;height:26.25pt'>
     4060 <v:imagedata src="gsasII-phase_files/image009.png" o:title="" chromakey="white"/>
     4061</v:shape><![endif]--><![if !vml]><img width=44 height=35
     4062src="gsasII-phase_files/image010.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    43394063is defined according to polar and azimuthal coordinates (<span
    43404064style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>)
     
    44064130style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    44074131"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4408 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4409  id="_x0000_i1025" type="#_x0000_t75" style='width:321pt;height:42pt'>
    4410  <v:imagedata src="gsasII-phase_files/image012.emz" o:title="" chromakey="white"/>
    4411 </v:shape><![endif]--><![if !vml]><img width=321 height=42
    4412 src="gsasII-phase_files/image013.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>
     4132mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4133 id="_x0000_i1025" type="#_x0000_t75" style='width:320.95pt;height:42pt'>
     4134 <v:imagedata src="gsasII-phase_files/image011.png" o:title="" chromakey="white"/>
     4135</v:shape><![endif]--><![if !vml]><img width=428 height=56
     4136src="gsasII-phase_files/image012.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>
    44134137Note that this version of the general axis equation differs from that shown in
    4414 Von <span class=SpellE>Dreele</span> (1997) in that the assignment of m and n
    4415 are reversed. </p>
     4138Von Dreele (1997) in that the assignment of m and n are reversed. </p>
    44164139
    44174140<p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    44274150to the diffraction plane and J is coincident with the direction of the incident
    44284151radiation beam toward the source. We further define a standard set of
    4429 right-handed <span class=SpellE>eulerian</span> goniometer angles (<span
    4430 style='font-family:Symbol'>W</span>, <span style='font-family:Symbol'>C</span>,
    4431 <span style='font-family:Symbol'>F</span>) so that <span style='font-family:
    4432 Symbol'>W</span> and <span style='font-family:Symbol'>F</span> are rotations
    4433 about K and <span style='font-family:Symbol'>C</span> is a rotation about J
    4434 when <span style='font-family:Symbol'>W</span> <span style='font-family:Symbol'><span
    4435 style='mso-spacerun:yes'> </span></span>= 0.<span style='mso-spacerun:yes'> 
    4436 </span>Finally, as the sample may be mounted so that the sample coordinate
    4437 system (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>) does not coincide with the
    4438 instrument coordinate system (I, J, K), we define three <span class=SpellE>eulerian</span>
    4439 sample rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>,
     4152right-handed eulerian goniometer angles (<span style='font-family:Symbol'>W</span>,
     4153<span style='font-family:Symbol'>C</span>, <span style='font-family:Symbol'>F</span>)
     4154so that <span style='font-family:Symbol'>W</span> and <span style='font-family:
     4155Symbol'>F</span> are rotations about K and <span style='font-family:Symbol'>C</span>
     4156is a rotation about J when <span style='font-family:Symbol'>W</span> <span
     4157style='font-family:Symbol'><span style='mso-spacerun:yes'> </span></span>=
     41580.<span style='mso-spacerun:yes'>  </span>Finally, as the sample may be mounted
     4159so that the sample coordinate system (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>)
     4160does not coincide with the instrument coordinate system (I, J, K), we define
     4161three eulerian sample rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>,
    44404162<span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
    44414163Symbol'>F</span><sub>s</sub>) that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>,
    4442 K<sub>s</sub>) to (I, J, K).<span style='mso-spacerun:yes'>  </span>The sample
    4443 rotation angles are defined so that with the goniometer angles at zero <span
     4164K<sub>s</sub>) to (I, J, K).<span style='mso-spacerun:yes'>  </span>The sample rotation
     4165angles are defined so that with the goniometer angles at zero <span
    44444166style='font-family:Symbol'>W</span><sub>s</sub> and <span style='font-family:
    44454167Symbol'>F</span><sub>s</sub> are rotations about K and <span style='font-family:
     
    44864208"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    44874209top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4488 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4489  type="#_x0000_t75" style='width:34pt;height:50pt'>
    4490  <v:imagedata src="gsasII-phase_files/image014.emz" o:title="" chromakey="white"/>
    4491 </v:shape><![endif]--><![if !vml]><img width=34 height=50
    4492 src="gsasII-phase_files/image015.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4210EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4211 type="#_x0000_t75" style='width:33.75pt;height:50.25pt'>
     4212 <v:imagedata src="gsasII-phase_files/image013.png" o:title="" chromakey="white"/>
     4213</v:shape><![endif]--><![if !vml]><img width=45 height=67
     4214src="gsasII-phase_files/image014.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    44934215style='mso-spacerun:yes'> </span>and<span style='mso-spacerun:yes'>   </span><i>tan</i>(<span
    44944216style='font-family:Symbol'>g</span>) = <!--[if gte msEquation 12]><m:oMath><m:f><m:fPr><m:type
     
    45214243"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45224244top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4523 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4524  type="#_x0000_t75" style='width:80pt;height:50pt'>
    4525  <v:imagedata src="gsasII-phase_files/image016.emz" o:title="" chromakey="white"/>
    4526 </v:shape><![endif]--><![if !vml]><img width=80 height=50
    4527 src="gsasII-phase_files/image017.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4245EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4246 type="#_x0000_t75" style='width:80.25pt;height:50.25pt'>
     4247 <v:imagedata src="gsasII-phase_files/image015.png" o:title="" chromakey="white"/>
     4248</v:shape><![endif]--><![if !vml]><img width=107 height=67
     4249src="gsasII-phase_files/image016.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    45284250
    45294251<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    45404262"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45414263top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4542 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4543  type="#_x0000_t75" style='width:45pt;height:26pt'>
    4544  <v:imagedata src="gsasII-phase_files/image018.emz" o:title="" chromakey="white"/>
    4545 </v:shape><![endif]--><![if !vml]><img width=45 height=26
    4546 src="gsasII-phase_files/image019.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4264EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4265 type="#_x0000_t75" style='width:45.75pt;height:26.25pt'>
     4266 <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/>
     4267</v:shape><![endif]--><![if !vml]><img width=61 height=35
     4268src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    45474269style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    45484270   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    45564278"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45574279top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4558 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4559  type="#_x0000_t75" style='width:44pt;height:26pt'>
    4560  <v:imagedata src="gsasII-phase_files/image020.emz" o:title="" chromakey="white"/>
    4561 </v:shape><![endif]--><![if !vml]><img width=44 height=26
    4562 src="gsasII-phase_files/image021.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4280EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4281 type="#_x0000_t75" style='width:43.5pt;height:26.25pt'>
     4282 <v:imagedata src="gsasII-phase_files/image019.png" o:title="" chromakey="white"/>
     4283</v:shape><![endif]--><![if !vml]><img width=58 height=35
     4284src="gsasII-phase_files/image020.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    45634285are developed from (those for <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    45644286   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    45724294"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45734295top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4574 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4575  type="#_x0000_t75" style='width:45pt;height:26pt'>
    4576  <v:imagedata src="gsasII-phase_files/image022.emz" o:title="" chromakey="white"/>
    4577 </v:shape><![endif]--><![if !vml]><img width=45 height=26
    4578 src="gsasII-phase_files/image019.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4296EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4297 type="#_x0000_t75" style='width:45.6pt;height:26.4pt'>
     4298 <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/>
     4299</v:shape><![endif]--><![if !vml]><img width=61 height=35
     4300src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    45794301style='mso-spacerun:yes'> </span>are similar)</p>
    45804302
     
    46264348style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    46274349"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4628 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4629  id="_x0000_i1025" type="#_x0000_t75" style='width:158pt;height:42pt'>
    4630  <v:imagedata src="gsasII-phase_files/image023.emz" o:title="" chromakey="white"/>
    4631 </v:shape><![endif]--><![if !vml]><img width=158 height=42
    4632 src="gsasII-phase_files/image024.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4350mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4351 id="_x0000_i1025" type="#_x0000_t75" style='width:158.4pt;height:42pt'>
     4352 <v:imagedata src="gsasII-phase_files/image021.png" o:title="" chromakey="white"/>
     4353</v:shape><![endif]--><![if !vml]><img width=211 height=56
     4354src="gsasII-phase_files/image022.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    46334355
    46344356<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    46484370"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    46494371top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4650 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4651  type="#_x0000_t75" style='width:31pt;height:26pt'>
    4652  <v:imagedata src="gsasII-phase_files/image025.emz" o:title="" chromakey="white"/>
    4653 </v:shape><![endif]--><![if !vml]><img width=31 height=26
    4654 src="gsasII-phase_files/image026.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4372EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4373 type="#_x0000_t75" style='width:30.8pt;height:26.4pt'>
     4374 <v:imagedata src="gsasII-phase_files/image023.png" o:title="" chromakey="white"/>
     4375</v:shape><![endif]--><![if !vml]><img width=41 height=35
     4376src="gsasII-phase_files/image024.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    46554377are defined via a Fourier expansion as</p>
    46564378
     
    46984420style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    46994421"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4700 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4701  id="_x0000_i1025" type="#_x0000_t75" style='width:150pt;height:52pt'>
    4702  <v:imagedata src="gsasII-phase_files/image027.emz" o:title="" chromakey="white"/>
    4703 </v:shape><![endif]--><![if !vml]><img width=150 height=52
    4704 src="gsasII-phase_files/image028.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4422mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4423 id="_x0000_i1025" type="#_x0000_t75" style='width:149.2pt;height:52.4pt'>
     4424 <v:imagedata src="gsasII-phase_files/image025.png" o:title="" chromakey="white"/>
     4425</v:shape><![endif]--><![if !vml]><img width=199 height=70
     4426src="gsasII-phase_files/image026.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    47054427
    47064428<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    47514473style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    47524474"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4753 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4754  id="_x0000_i1025" type="#_x0000_t75" style='width:154pt;height:52pt'>
    4755  <v:imagedata src="gsasII-phase_files/image029.emz" o:title="" chromakey="white"/>
    4756 </v:shape><![endif]--><![if !vml]><img width=154 height=52
    4757 src="gsasII-phase_files/image030.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4475mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4476 id="_x0000_i1025" type="#_x0000_t75" style='width:153.6pt;height:52.4pt'>
     4477 <v:imagedata src="gsasII-phase_files/image027.png" o:title="" chromakey="white"/>
     4478</v:shape><![endif]--><![if !vml]><img width=205 height=70
     4479src="gsasII-phase_files/image028.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    47584480
    47594481<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    47724494"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    47734495top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4774 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4775  type="#_x0000_t75" style='width:22pt;height:26pt'>
    4776  <v:imagedata src="gsasII-phase_files/image031.emz" o:title="" chromakey="white"/>
    4777 </v:shape><![endif]--><![if !vml]><img width=22 height=26
    4778 src="gsasII-phase_files/image032.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
     4496EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4497 type="#_x0000_t75" style='width:21.6pt;height:26.4pt'>
     4498 <v:imagedata src="gsasII-phase_files/image029.png" o:title="" chromakey="white"/>
     4499</v:shape><![endif]--><![if !vml]><img width=29 height=35
     4500src="gsasII-phase_files/image030.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
    47794501style='mso-spacerun:yes'>  </span>These Fourier coefficients are determined so
    47804502that the definition </p>
     
    48974619style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    48984620"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4899 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    4900  id="_x0000_i1025" type="#_x0000_t75" style='width:409pt;height:55pt'>
    4901  <v:imagedata src="gsasII-phase_files/image033.emz" o:title="" chromakey="white"/>
    4902 </v:shape><![endif]--><![if !vml]><img width=409 height=55
    4903 src="gsasII-phase_files/image034.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4621mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4622 id="_x0000_i1025" type="#_x0000_t75" style='width:408.8pt;height:55.6pt'>
     4623 <v:imagedata src="gsasII-phase_files/image031.png" o:title="" chromakey="white"/>
     4624</v:shape><![endif]--><![if !vml]><img width=545 height=74
     4625src="gsasII-phase_files/image032.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    49044626
    49054627<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    49334655"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49344656top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4935 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4936  type="#_x0000_t75" style='width:102pt;height:26pt'>
    4937  <v:imagedata src="gsasII-phase_files/image035.emz" o:title="" chromakey="white"/>
    4938 </v:shape><![endif]--><![if !vml]><img width=102 height=26
    4939 src="gsasII-phase_files/image036.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4657EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4658 type="#_x0000_t75" style='width:102pt;height:26.4pt'>
     4659 <v:imagedata src="gsasII-phase_files/image033.png" o:title="" chromakey="white"/>
     4660</v:shape><![endif]--><![if !vml]><img width=136 height=35
     4661src="gsasII-phase_files/image034.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49404662style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:func><m:funcPr><span
    49414663   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    49664688"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49674689top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4968 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4969  type="#_x0000_t75" style='width:95pt;height:26pt'>
    4970  <v:imagedata src="gsasII-phase_files/image037.emz" o:title="" chromakey="white"/>
    4971 </v:shape><![endif]--><![if !vml]><img width=95 height=26
    4972 src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4690EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4691 type="#_x0000_t75" style='width:94.4pt;height:26.4pt'>
     4692 <v:imagedata src="gsasII-phase_files/image035.png" o:title="" chromakey="white"/>
     4693</v:shape><![endif]--><![if !vml]><img width=126 height=35
     4694src="gsasII-phase_files/image036.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49734695style='mso-spacerun:yes'> </span>are combined depending on the symmetry and the
    49744696value of n (or m) along with appropriate normalization coefficients to give the
     
    49854707"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49864708top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4987 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4988  type="#_x0000_t75" style='width:46pt;height:26pt'>
    4989  <v:imagedata src="gsasII-phase_files/image039.emz" o:title="" chromakey="white"/>
    4990 </v:shape><![endif]--><![if !vml]><img width=46 height=26
    4991 src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4709EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4710 type="#_x0000_t75" style='width:45.6pt;height:26.4pt'>
     4711 <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/>
     4712</v:shape><![endif]--><![if !vml]><img width=61 height=35
     4713src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49924714style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    49934715   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    50024724"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    50034725top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5004 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5005  type="#_x0000_t75" style='width:47pt;height:26pt'>
    5006  <v:imagedata src="gsasII-phase_files/image041.emz" o:title="" chromakey="white"/>
    5007 </v:shape><![endif]--><![if !vml]><img width=47 height=26
    5008 src="gsasII-phase_files/image042.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
     4726EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4727 type="#_x0000_t75" style='width:47.2pt;height:26.4pt'>
     4728 <v:imagedata src="gsasII-phase_files/image039.png" o:title="" chromakey="white"/>
     4729</v:shape><![endif]--><![if !vml]><img width=63 height=35
     4730src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
    50094731style='mso-spacerun:yes'>  </span>For cubic crystal symmetry, the term <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    50104732   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    50194741"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    50204742top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5021 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5022  type="#_x0000_t75" style='width:46pt;height:26pt'>
    5023  <v:imagedata src="gsasII-phase_files/image043.emz" o:title="" chromakey="white"/>
    5024 </v:shape><![endif]--><![if !vml]><img width=46 height=26
    5025 src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4743EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4744 type="#_x0000_t75" style='width:45.6pt;height:26.4pt'>
     4745 <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/>
     4746</v:shape><![endif]--><![if !vml]><img width=61 height=35
     4747src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    50264748style='mso-spacerun:yes'> </span>is obtained directly from the Fourier
    50274749expansion</p>
     
    50784800style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    50794801"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    5080 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
     4802mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    50814803 id="_x0000_i1025" type="#_x0000_t75" style='width:186pt;height:54pt'>
    5082  <v:imagedata src="gsasII-phase_files/image044.emz" o:title="" chromakey="white"/>
    5083 </v:shape><![endif]--><![if !vml]><img width=186 height=54
    5084 src="gsasII-phase_files/image045.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4804 <v:imagedata src="gsasII-phase_files/image041.png" o:title="" chromakey="white"/>
     4805</v:shape><![endif]--><![if !vml]><img width=248 height=72
     4806src="gsasII-phase_files/image042.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    50854807
    50864808<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    50954817style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    50964818"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    5097 top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5098 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5099  type="#_x0000_t75" style='width:18pt;height:29pt'>
    5100  <v:imagedata src="gsasII-phase_files/image046.emz" o:title="" chromakey="white"/>
    5101 </v:shape><![endif]--><![if !vml]><img width=18 height=29
    5102 src="gsasII-phase_files/image047.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4819top:4.0pt;mso-text-raise:-4.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     4820EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4821 type="#_x0000_t75" style='width:18.8pt;height:29.2pt'>
     4822 <v:imagedata src="gsasII-phase_files/image043.png" o:title="" chromakey="white"/>
     4823</v:shape><![endif]--><![if !vml]><img width=25 height=39
     4824src="gsasII-phase_files/image044.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    51034825as tabulated by Bunge (1982). </p>
    51044826
     
    51164838"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    51174839top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5118 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5119  type="#_x0000_t75" style='width:22pt;height:26pt'>
    5120  <v:imagedata src="gsasII-phase_files/image048.emz" o:title="" chromakey="white"/>
    5121 </v:shape><![endif]--><![if !vml]><img width=22 height=26
    5122 src="gsasII-phase_files/image049.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4840EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4841 type="#_x0000_t75" style='width:21.6pt;height:26.4pt'>
     4842 <v:imagedata src="gsasII-phase_files/image045.png" o:title="" chromakey="white"/>
     4843</v:shape><![endif]--><![if !vml]><img width=29 height=35
     4844src="gsasII-phase_files/image046.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    51234845and the three sample orientation angles, <span style='font-family:Symbol'>W</span><sub>s</sub>,
    51244846<span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
     
    51354857"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    51364858top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5137 EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5138  type="#_x0000_t75" style='width:22pt;height:26pt'>
    5139  <v:imagedata src="gsasII-phase_files/image050.emz" o:title="" chromakey="white"/>
    5140 </v:shape><![endif]--><![if !vml]><img width=22 height=26
    5141 src="gsasII-phase_files/image049.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4859EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     4860 type="#_x0000_t75" style='width:21.6pt;height:26.4pt'>
     4861 <v:imagedata src="gsasII-phase_files/image045.png" o:title="" chromakey="white"/>
     4862</v:shape><![endif]--><![if !vml]><img width=29 height=35
     4863src="gsasII-phase_files/image046.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    51424864style='mso-spacerun:yes'> </span>and the sample orientation angles <span
    51434865style='font-family:Symbol'>W</span><sub>s</sub>, <span style='font-family:Symbol'>C</span><sub>s</sub>,
     
    51914913style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    51924914"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    5193 mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    5194  id="_x0000_i1025" type="#_x0000_t75" style='width:181pt;height:54pt'>
    5195  <v:imagedata src="gsasII-phase_files/image051.emz" o:title="" chromakey="white"/>
    5196 </v:shape><![endif]--><![if !vml]><img width=181 height=54
    5197 src="gsasII-phase_files/image052.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4915mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     4916 id="_x0000_i1025" type="#_x0000_t75" style='width:180.8pt;height:54pt'>
     4917 <v:imagedata src="gsasII-phase_files/image047.png" o:title="" chromakey="white"/>
     4918</v:shape><![endif]--><![if !vml]><img width=241 height=72
     4919src="gsasII-phase_files/image048.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    51984920
    51994921<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    52304952incident and diffracted beams at equal angles (theta) on opposite sides of the
    52314953sample. The sample is frequently spun about its normal to improve powder
    5232 statistics and impose cylindrical symmetry on any preferred orientation
    5233 (texture). Thus, the diffraction plane (source, diffraction vector &amp;
    5234 detector) contains the K-vector which is parallel to the diffraction vector and
    5235 <a name="_Hlk74813217"><span style='font-family:Symbol'>W</span>, </a><span
     4954statistics and impose cylindrical symmetry on any preferred orientation (texture).
     4955Thus, the diffraction plane (source, diffraction vector &amp; detector)
     4956contains the K-vector which is parallel to the diffraction vector and <a
     4957name="_Hlk74813217"><span style='font-family:Symbol'>W</span>, </a><span
    52364958style='mso-bookmark:_Hlk74813217'><span style='font-family:Symbol'>C</span>, </span><span
    52374959style='mso-bookmark:_Hlk74813217'><span style='font-family:Symbol'>F = 0.</span></span><span
     
    52544976
    52554977<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
    5256 area detector is presumed to be directly behind the sample with the incident
    5257 beam somewhere near the center of the detector. The detector axes are defined
    5258 (for a synchrotron) with the X-axis toward the synchrotron ring and the Y-axis
     4978area detector is presumed to be directly behind the sample with the incident beam
     4979somewhere near the center of the detector. The detector axes are defined (for a
     4980synchrotron) with the X-axis toward the synchrotron ring and the Y-axis
    52594981vertical “up”; one views the detector image as if looking from the x-ray
    52604982source. The sample is assumed to be a capillary (which may be spun to impose
     
    53075029style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    53085030mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5309 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5310 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    5311 "Times New Roman"'>as an &quot;Axial pole distribution&quot; which simulates
    5312 the intensity of a reflection during a phi scan.<o:p></o:p></span></p>
     5031style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5032</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
     5033an &quot;Axial pole distribution&quot; which simulates the intensity of a
     5034reflection during a phi scan.<o:p></o:p></span></p>
    53135035
    53145036<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    53165038style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    53175039mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5318 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5319 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    5320 "Times New Roman"'>as a &quot;pole figure,&quot; where a projection of the
    5321 probability of finding a pole (<span class=SpellE>hkl</span>) is plotted as a
    5322 function of sample orientation.<o:p></o:p></span></p>
     5040style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5041</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
     5042a &quot;pole figure,&quot; where a projection of the probability of finding a
     5043pole (<span class=SpellE>hkl</span>) is plotted as a function of sample
     5044orientation.<o:p></o:p></span></p>
    53235045
    53245046<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    53265048style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    53275049mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5328 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5329 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    5330 "Times New Roman"'>as <span class=GramE>a</span> &quot;inverse pole
    5331 figure,&quot; where a projection of the probability of finding all poles (<span
    5332 class=SpellE>hkls</span>) is plotted for a selected sample orientation.<o:p></o:p></span></p>
     5050style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5051</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
     5052<span class=GramE>a</span> &quot;inverse pole figure,&quot; where a projection
     5053of the probability of finding all poles (<span class=SpellE>hkls</span>) is
     5054plotted for a selected sample orientation.<o:p></o:p></span></p>
    53335055
    53345056<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    53365058style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    53375059mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5338 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5339 </span></span></span><![endif]><span dir=LTR></span><span style='mso-fareast-font-family:
    5340 "Times New Roman"'>or as a &quot;3D pole distribution&quot; that shows the
    5341 probability of finding a pole (<span class=SpellE>hkl</span>) is plotted as a
    5342 function of sample orientation. <o:p></o:p></span></p>
     5060style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5061</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>or
     5062as a &quot;3D pole distribution&quot; that shows the probability of finding a
     5063pole (<span class=SpellE>hkl</span>) is plotted as a function of sample
     5064orientation. <o:p></o:p></span></p>
    53435065
    53445066<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    53835105
    53845106<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    5385 text-indent:-.25in;mso-list:l13 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'><![if !supportLists]><span
     5107text-indent:-.25in;mso-list:l10 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'><![if !supportLists]><span
    53865108style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    5387 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5388 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Peak Selection from table</b>:
    5389 select individual atoms by a left click of the mouse when pointed at the left
    5390 most column (atom numbers) of the atom display; hold down the Ctrl key to add
    5391 to your selection; a previously selected atom will be deselected; hold down
    5392 Shift key to select from last in list selected to current selection. A selected
    5393 atom will be highlighted (in grey) and the atoms will be shown in green on the
    5394 plot. Selection without the Ctrl key will clear previous selections. A left
    5395 click in the (empty) upper left box will select or deselect all atoms.</p>
     5109style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     5110style='mso-bidi-font-weight:normal'>Peak Selection from table</b>: select
     5111individual atoms by a left click of the mouse when pointed at the left most
     5112column (atom numbers) of the atom display; hold down the Ctrl key to add to
     5113your selection; a previously selected atom will be deselected; hold down Shift
     5114key to select from last in list selected to current selection. A selected atom
     5115will be highlighted (in grey) and the atoms will be shown in green on the plot.
     5116Selection without the Ctrl key will clear previous selections. A left click in
     5117the (empty) upper left box will select or deselect all atoms.</p>
    53965118
    53975119<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5398 auto;text-indent:-.25in;mso-list:l13 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'><a
     5120auto;text-indent:-.25in;mso-list:l10 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'><a
    53995121name=Phase-Pawley><![if !supportLists]><span style='mso-fareast-font-family:
    5400 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5401 </span></span></span><![endif]><span dir=LTR></span>Select the <b
    5402 style='mso-bidi-font-weight:normal'>mag</b> column – the entries will be sorted
    5403 with the largest at the top.</a></p>
     5122"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5123</span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
     5124column – the entries will be sorted with the largest at the top.</a></p>
    54045125
    54055126<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5406 auto;text-indent:-.25in;mso-list:l13 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'><a
     5127auto;text-indent:-.25in;mso-list:l10 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'><a
    54075128name=Pawley><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
    5408 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5409 </span></span></span><![endif]><span dir=LTR></span>Select the </a><span
    5410 class=SpellE><span style='mso-bookmark:Pawley'><b style='mso-bidi-font-weight:
    5411 normal'>dzero</b></span></span><span style='mso-bookmark:Pawley'> column – the
    5412 entries will be sorted with the smallest (distance from origin) at the top.</span></p>
     5129style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5130</span></span></span><![endif]>Select the </a><span class=SpellE><span
     5131style='mso-bookmark:Pawley'><b style='mso-bidi-font-weight:normal'>dzero</b></span></span><span
     5132style='mso-bookmark:Pawley'> column – the entries will be sorted with the
     5133smallest (distance from origin) at the top.</span></p>
    54135134
    54145135<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5415 auto;text-indent:-.25in;mso-list:l13 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
     5136auto;text-indent:-.25in;mso-list:l10 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
    54165137style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5417 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5418 </span></span></span><![endif]><span dir=LTR></span>Select the <span
    5419 class=SpellE><b>dcent</b></span> column – the entries will be sorted with the
    5420 smallest distance from the unit cell center at the top.</span></p>
     5138"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5139</span></span></span><![endif]>Select the <span class=SpellE><b>dcent</b></span>
     5140column – the entries will be sorted with the smallest distance from the unit
     5141cell center at the top.</span></p>
    54215142
    54225143<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5423 auto;text-indent:-.25in;mso-list:l13 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
     5144auto;text-indent:-.25in;mso-list:l10 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
    54245145style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5425 "Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5426 </span></span></span><![endif]><span dir=LTR></span>Menu <b style='mso-bidi-font-weight:
    5427 normal'>‘Map peaks<span class=GramE>’ <span style='font-weight:normal'><span
     5146"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5147</span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Map
     5148peaks<span class=GramE>’ <span style='font-weight:normal'><span
    54285149style='mso-spacerun:yes'> </span>–</span></span></b></span></p>
    54295150
    54305151<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5431 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5152auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54325153style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5433 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5434 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5435 normal'>Move peaks</b> – this copies selected peaks to the </span><a
    5436 href="#Phase-Atoms"><span style='mso-bookmark:Pawley'>Atoms</span><span
    5437 style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> list
    5438 and the </span><a href="#_Draw_Atoms"><span style='mso-bookmark:Pawley'>Draw
    5439 Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
     5154"Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5155</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Move
     5156peaks</b> – this copies selected peaks to the </span><a href="#Phase-Atoms"><span
     5157style='mso-bookmark:Pawley'>Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
     5158style='mso-bookmark:Pawley'> list and the </span><a href="#_Draw_Atoms"><span
     5159style='mso-bookmark:Pawley'>Draw Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    54405160style='mso-bookmark:Pawley'> list. They will be appended to the end of each
    54415161list each with the name ‘UNK’ and the atom type as ‘H’. They will also be drawn
     
    54475167
    54485168<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5449 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5169auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54505170style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5451 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5452 </span></span></span><![endif]><span dir=LTR></span><span class=GramE><b
    5453 style='mso-bidi-font-weight:normal'>View point</b></span><b style='mso-bidi-font-weight:
    5454 normal'> </b>– this positions the view point (large 3D RGB cross) at the 1<sup>st</sup>
    5455 selected peak.</span></p>
    5456 
    5457 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5458 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5171"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5172</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     5173normal'>View point</b></span><b style='mso-bidi-font-weight:normal'> </b>– this
     5174positions the view point (large 3D RGB cross) at the 1<sup>st</sup> selected
     5175peak.</span></p>
     5176
     5177<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5178auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54595179style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5460 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5461 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5462 normal'>View pt</b>. <b style='mso-bidi-font-weight:normal'>dist</b>. – this
    5463 calculates distance from <span class=GramE>view point</span> to all selected
    5464 map peaks.</span></p>
    5465 
    5466 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5467 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5180"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5181</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View pt</b>.
     5182<b style='mso-bidi-font-weight:normal'>dist</b>. – this calculates distance
     5183from <span class=GramE>view point</span> to all selected map peaks.</span></p>
     5184
     5185<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5186auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54685187style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5469 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5470 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5471 normal'>Hide/Show bonds </b>– toggle display of lines (bonds) between peaks</span></p>
    5472 
    5473 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5474 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5188"Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5189</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Hide/Show
     5190bonds </b>– toggle display of lines (bonds) between peaks</span></p>
     5191
     5192<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5193auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54755194style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5476 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5477 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5478 normal'>Calc <span class=SpellE>dist</span>/ang </b>– if 2 peaks are selected,
    5479 this calculates the distance between them. If 3 peaks are selected this
    5480 calculates the angle between them; NB: selection order matters. If selection is
    5481 not 2 or 3 peaks this is ignored. Output is on the console window.</span></p>
    5482 
    5483 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5484 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5195"Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5196</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Calc <span
     5197class=SpellE>dist</span>/ang </b>– if 2 peaks are selected, this calculates the
     5198distance between them. If 3 peaks are selected this calculates the angle
     5199between them; NB: selection order matters. If selection is not 2 or 3 peaks
     5200this is ignored. Output is on the console window.</span></p>
     5201
     5202<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5203auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54855204style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5486 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5487 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5488 normal'>Equivalent peaks </b>– this selects all peaks related to selection by
    5489 space group symmetry.</span></p>
    5490 
    5491 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5492 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5205"Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5206</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Equivalent
     5207peaks </b>– this selects all peaks related to selection by space group
     5208symmetry.</span></p>
     5209
     5210<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5211auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    54935212style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5494 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5495 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5496 normal'>Invert peak positions </b>– inversion through cell center of map and
    5497 all positions.</span></p>
    5498 
    5499 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5500 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5213"Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5214</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Invert
     5215peak positions </b>– inversion through cell center of map and all positions.</span></p>
     5216
     5217<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5218auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    55015219style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5502 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5503 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5504 normal'>Roll charge flip map </b>– popup allows shifting of the map &amp; all
    5505 peak positions by unit cell fractions; can be along combinations of axes.</span></p>
    5506 
    5507 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5508 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5220"Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5221</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Roll
     5222charge flip map </b>– popup allows shifting of the map &amp; all peak positions
     5223by unit cell fractions; can be along combinations of axes.</span></p>
     5224
     5225<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5226auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    55095227style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5510 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5511 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5512 normal'>Unique peaks </b>– this selects only the unique peak positions amongst
    5513 those selected; a popup allows selection of atom subset closest to x=0, y=0,
    5514 z=0 origin or center.</span></p>
    5515 
    5516 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5517 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5228"Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5229</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Unique
     5230peaks </b>– this selects only the unique peak positions amongst those selected;
     5231a popup allows selection of atom subset closest to x=0, y=0, z=0 origin or
     5232center.</span></p>
     5233
     5234<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5235auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    55185236style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5519 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5520 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5521 normal'>Save peaks </b>– saves the peak list as a csv file.</span></p>
    5522 
    5523 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5524 auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5237"Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5238</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Save
     5239peaks </b>– saves the peak list as a csv file.</span></p>
     5240
     5241<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5242auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    55255243style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5526 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5527 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5528 normal'>Delete peaks </b>– this deletes selected peaks. The shading on the
    5529 remaining peaks is changed to reflect any change in the maximum after deletion.</span></p>
     5244"Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5245</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
     5246peaks </b>– this deletes selected peaks. The shading on the remaining peaks is changed
     5247to reflect any change in the maximum after deletion.</span></p>
    55305248
    55315249<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    5532 text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
     5250text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.0in'><span
    55335251style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5534 "Times New Roman"'><span style='mso-list:Ignore'>l.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5535 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5536 normal'>Clear peaks </b>– this deletes all the peaks in the map peak list; they
    5537 are also removed from the crystal structure drawing plot.</span></p>
     5252"Times New Roman"'><span style='mso-list:Ignore'>l.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5253</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Clear
     5254peaks </b>– this deletes all the peaks in the map peak list; they are also
     5255removed from the crystal structure drawing plot.</span></p>
    55385256
    55395257<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'><span
     
    55525270
    55535271<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    5554 text-indent:-.25in;mso-list:l6 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
     5272text-indent:-.25in;mso-list:l3 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
    55555273style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5556 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5557 </span></span></span><![endif]><span dir=LTR></span>Menu <b style='mso-bidi-font-weight:
    5558 normal'>‘Operations’</b> –</span></p>
    5559 
    5560 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5561 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5274"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5275</span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Operations’</b>
     5276–</span></p>
     5277
     5278<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5279auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    55625280style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5563 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5564 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5565 normal'>Pawley settings </b>– allows setting of Pawley parameters as shown on
    5566 the </span><a href="#_General_Phase_Parameters"><span style='mso-bookmark:Pawley'>General</span><span
     5281"Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5282</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
     5283settings </b>– allows setting of Pawley parameters as shown on the </span><a
     5284href="#_General_Phase_Parameters"><span style='mso-bookmark:Pawley'>General</span><span
    55675285style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> tab.</span></p>
    55685286
    55695287<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5570 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5288auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    55715289style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5572 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5573 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5574 normal'>Pawley create</b> – this creates a new set of Pawley reflections, over
    5575 writing any preexisting Pawley set. They are generated with d-spacings larger
    5576 than the limit set as ‘Pawley <span class=SpellE>dmin</span>’ in the General
    5577 tab for this phase. By <span class=GramE>default</span> the refine flags are
    5578 not set and the <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>) =
    5579 100.0.</span></p>
    5580 
    5581 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5582 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5290"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5291</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
     5292create</b> – this creates a new set of Pawley reflections, over writing any
     5293preexisting Pawley set. They are generated with d-spacings larger than the
     5294limit set as ‘Pawley <span class=SpellE>dmin</span>’ in the General tab for
     5295this phase. By <span class=GramE>default</span> the refine flags are not set
     5296and the <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>) = 100.0.</span></p>
     5297
     5298<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5299auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    55835300style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5584 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5585 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5586 normal'>Pawley estimate</b> – this attempts an estimate of <span class=SpellE>Fsq</span>(<span
     5301"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5302</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
     5303estimate</b> – this attempts an estimate of <span class=SpellE>Fsq</span>(<span
    55875304class=SpellE>hkl</span>) from the peak heights of the reflection as seen in the
    558853051<sup>st</sup> powder pattern of those selected in the </span><a href="#_Data"><span
     
    55915308
    55925309<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5593 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5310auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    55945311style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5595 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5596 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5597 normal'>Pawley update </b>– process Pawley reflection set for negative
    5598 intensities. These are set to ½ its absolute value for <span class=SpellE>noncentrosymmetric</span>
     5312"Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5313</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
     5314update </b>– process Pawley reflection set for negative intensities. These are
     5315set to ½ its absolute value for <span class=SpellE>noncentrosymmetric</span>
    55995316space groups (0.3 otherwise); the refine flag is turned off. One should repeat
    56005317Pawley refinement and then do </span><span style='mso-bookmark:Pawley'><b><span
     
    56105327
    56115328<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5612 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5329auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    56135330style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5614 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5615 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5616 normal'>Refine all </b>– sets all refine flags</span></p>
    5617 
    5618 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5619 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5331"Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5332</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Refine
     5333all </b>– sets all refine flags</span></p>
     5334
     5335<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5336auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    56205337style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5621 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5622 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5623 normal'>Refine none </b>– clears all refine flags</span></p>
    5624 
    5625 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5626 auto;text-indent:-.25in;mso-list:l10 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5338"Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5339</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Refine
     5340none </b>– clears all refine flags</span></p>
     5341
     5342<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5343auto;text-indent:-.25in;mso-list:l7 level2 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
    56275344style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5628 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5629 </span></span></span><![endif]><span dir=LTR></span><b style='mso-bidi-font-weight:
    5630 normal'>Toggle selection </b>– toggles all refine flags</span></p>
     5345"Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5346</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Toggle
     5347selection </b>– toggles all refine flags</span></p>
    56315348
    56325349<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5633 auto;text-indent:-.25in;mso-list:l6 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
     5350auto;text-indent:-.25in;mso-list:l3 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
    56345351style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5635 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5636 </span></span></span><![endif]><span dir=LTR></span>You can change the refine
    5637 flags either by clicking on the box or by selecting one and then selecting the
    5638 column (a single click on the column heading). Then type ‘y’ to set the refine
    5639 flags or ‘n’ to clear the flags. You should not refine those reflections that
    5640 fall below the lower limit or above the upper limit of the powder pattern
    5641 otherwise you may have a singular matrix error in your Pawley refinement.</span></p>
     5352"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5353</span></span></span><![endif]>You can change the refine flags either by clicking
     5354on the box or by selecting one and then selecting the column (a single click on
     5355the column heading). Then type ‘y’ to set the refine flags or ‘n’ to clear the
     5356flags. You should not refine those reflections that fall below the lower limit
     5357or above the upper limit of the powder pattern otherwise you may have a
     5358singular matrix error in your Pawley refinement.</span></p>
    56425359
    56435360<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5644 auto;text-indent:-.25in;mso-list:l6 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'><![if !supportLists]><span
     5361auto;text-indent:-.25in;mso-list:l3 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'><![if !supportLists]><span
    56455362style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    5646 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5647 dir=LTR></span>You can delete an individual reflection from the Pawley set by
    5648 selecting its row (will be highlighted) and then pressing the Delete key (this
    5649 is not reversable &amp; only <span class=GramE>deletes</span> the 1<sup>st</sup>
    5650 one selected).</p>
     5363style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
     5364can delete an individual reflection from the Pawley set by selecting its row
     5365(will be highlighted) and then pressing the Delete key (this is not reversable
     5366&amp; only <span class=GramE>deletes</span> the 1<sup>st</sup> one selected).</p>
    56515367
    56525368<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    5653 text-indent:-.25in;mso-list:l6 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'><![if !supportLists]><span
     5369text-indent:-.25in;mso-list:l3 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'><![if !supportLists]><span
    56545370style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    5655 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5656 dir=LTR></span>You can change the individual <span class=SpellE>Fsq</span>(<span
    5657 class=SpellE>hkl</span>) values by selecting it, typing in the new value and
    5658 then pressing enter or selecting somewhere else in the table.</p>
     5371style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
     5372can change the individual <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>)
     5373values by selecting it, typing in the new value and then pressing enter or
     5374selecting somewhere else in the table.</p>
    56595375
    56605376<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
     
    56675383Faults-I</a> tutorial. The computations are done by a modified version of <span
    56685384class=SpellE>DIFFaX</span> <span class=GramE>by<span style='mso-spacerun:yes'> 
    5669 </span>M.M.J.</span> Treacy, J.M. <span class=SpellE>Newsam</span> and M.W.
    5670 Deem, Proc. Roy. Soc. <span class=SpellE>Lond</span>. 433A, 499-520 (1991)</p>
     5385</span>M.M.J.</span> Treacy, J.M. Newsam and M.W. Deem, Proc. Roy. Soc. <span
     5386class=SpellE>Lond</span>. 433A, 499-520 (1991)</p>
    56715387
    56725388<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
     
    56745390
    56755391<p class=MsoListParagraphCxSpFirst style='margin-left:63.8pt;mso-add-space:
    5676 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5392auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    56775393style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    5678 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    5679 dir=LTR></span>Menu <b style='mso-bidi-font-weight:normal'>‘Operations’</b> –</p>
     5394style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
     5395<b style='mso-bidi-font-weight:normal'>‘Operations’</b> –</p>
    56805396
    56815397<p class=MsoListParagraphCxSpMiddle style='margin-left:99.8pt;mso-add-space:
    5682 auto;text-indent:-.25in;mso-list:l9 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
     5398auto;text-indent:-.25in;mso-list:l6 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
    56835399style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    5684 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5685 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Load from <span
    5686 class=SpellE>DIFFaX</span> file – </b><span style='mso-bidi-font-weight:bold'>load
    5687 parameters from a <span class=SpellE>DIFFaX</span> input file</span></p>
     5400style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b
     5401style='mso-bidi-font-weight:normal'>Load from <span class=SpellE>DIFFaX</span>
     5402file – </b><span style='mso-bidi-font-weight:bold'>load parameters from a <span
     5403class=SpellE>DIFFaX</span> input file</span></p>
    56885404
    56895405<p class=MsoListParagraphCxSpMiddle style='margin-left:99.8pt;mso-add-space:
    5690 auto;text-indent:-.25in;mso-list:l9 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
     5406auto;text-indent:-.25in;mso-list:l6 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
    56915407style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    5692 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5693 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Copy phase cell – </b><span
    5694 style='mso-bidi-font-weight:bold'>copy the lattice parameters from a selected phase
    5695 (usually transformed from average unit cell)</span></p>
     5408style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b
     5409style='mso-bidi-font-weight:normal'>Copy phase cell – </b><span
     5410style='mso-bidi-font-weight:bold'>copy the lattice parameters from a selected
     5411phase (usually transformed from average unit cell)</span></p>
    56965412
    56975413<p class=MsoListParagraphCxSpMiddle style='margin-left:99.8pt;mso-add-space:
    5698 auto;text-indent:-.25in;mso-list:l9 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
     5414auto;text-indent:-.25in;mso-list:l6 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
    56995415style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5700 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5701 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Simulate pattern – </b><span
     5416style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b
     5417style='mso-bidi-font-weight:normal'>Simulate pattern – </b><span
    57025418style='mso-bidi-font-weight:bold'>run <span class=SpellE>DIFFaX</span> to
    57035419simulate selected pattern<o:p></o:p></span></p>
    57045420
    57055421<p class=MsoListParagraphCxSpMiddle style='margin-left:99.8pt;mso-add-space:
    5706 auto;text-indent:-.25in;mso-list:l9 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
     5422auto;text-indent:-.25in;mso-list:l6 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
    57075423style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5708 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5709 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fit pattern – </b><span
    5710 style='mso-bidi-font-weight:bold'>refine stacking <span class=SpellE>fult</span>
    5711 parameters to fit observed pattern (not available yet)<o:p></o:p></span></p>
     5424style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b
     5425style='mso-bidi-font-weight:normal'>Fit pattern – </b><span style='mso-bidi-font-weight:
     5426bold'>refine stacking <span class=SpellE>fult</span> parameters to fit observed
     5427pattern (not available yet)<o:p></o:p></span></p>
    57125428
    57135429<p class=MsoListParagraphCxSpMiddle style='margin-left:99.8pt;mso-add-space:
    5714 auto;text-indent:-.25in;mso-list:l9 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
     5430auto;text-indent:-.25in;mso-list:l6 level2 lfo22;tab-stops:45.8pt 91.6pt list 99.8pt left 137.4pt 183.2pt 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
    57155431style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5716 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
    5717 dir=LTR></span><b style='mso-bidi-font-weight:normal'>Sequence simulations</b><span
     5432style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b
     5433style='mso-bidi-font-weight:normal'>Sequence simulations</b><span
    57185434style='mso-bidi-font-weight:bold'> – do a sequence of simulations incrementing
    57195435a selected stacking fault parameter<o:p></o:p></span></p>
    57205436
    57215437<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5722 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5438auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57235439style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5724 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5725 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5726 bold'>Show a plot of the 2D diffraction pattern for the stacking model – look
    5727 for streaks.<o:p></o:p></span></p>
     5440style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5441</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Show a
     5442plot of the 2D diffraction pattern for the stacking model – look for streaks.<o:p></o:p></span></p>
    57285443
    57295444<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5730 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5445auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57315446style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5732 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5733 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5734 bold'>Select Laue symmetry<o:p></o:p></span></p>
     5447style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5448</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Select
     5449Laue symmetry<o:p></o:p></span></p>
    57355450
    57365451<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5737 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5452auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57385453style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5739 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5740 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5741 bold'>Reference unit cell – filled by Copy phase cell and is the stacking fault
    5742 block dimensions (NB: refine inactive)<o:p></o:p></span></p>
     5454style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5455</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Reference
     5456unit cell – filled by Copy phase cell and is the stacking fault block
     5457dimensions (NB: refine inactive)<o:p></o:p></span></p>
    57435458
    57445459<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5745 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5460auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57465461style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5747 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5748 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5749 bold'>Layer width (a &amp; b) – outer dimensions of crystallite; used for
    5750 broadening calculations (NB: refine inactive)<o:p></o:p></span></p>
     5462style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5463</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Layer
     5464width (a &amp; b) – outer dimensions of crystallite; used for broadening
     5465calculations (NB: refine inactive)<o:p></o:p></span></p>
    57515466
    57525467<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5753 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5468auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57545469style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5755 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5756 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5757 bold'>Next are descriptions of the layers to be used in the calculations. They
    5758 can be created atom-by-atom or imported from another GSAS-II <span
    5759 class=SpellE>gpx</span> file. If a layer is already present, then the new layer
    5760 can be the same; give it a different name.<o:p></o:p></span></p>
     5470style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5471</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Next are
     5472descriptions of the layers to be used in the calculations. They can be created
     5473atom-by-atom or imported from another GSAS-II <span class=SpellE>gpx</span>
     5474file. If a layer is already present, then the new layer can be the same; give
     5475it a different name.<o:p></o:p></span></p>
    57615476
    57625477<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5763 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5478auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57645479style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5765 style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5766 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5767 bold'>The layers stack according to probability rules – these are presented in
    5768 tables in the next section<o:p></o:p></span></p>
     5480style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5481</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>The
     5482layers stack according to probability rules – these are presented in tables in
     5483the next section<o:p></o:p></span></p>
    57695484
    57705485<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5771 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5486auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57725487style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5773 style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5774 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5775 bold'>You can specify specific layering sequences as a sequence of layer
    5776 numbers (begins with 1).<o:p></o:p></span></p>
     5488style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5489</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>You can
     5490specify specific layering sequences as a sequence of layer numbers (begins with
     54911).<o:p></o:p></span></p>
    57775492
    57785493<p class=MsoListParagraphCxSpMiddle style='margin-left:63.8pt;mso-add-space:
    5779 auto;text-indent:-.25in;mso-list:l9 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5494auto;text-indent:-.25in;mso-list:l6 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    57805495style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-weight:bold'><span
    5781 style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    5782 </span></span></span><![endif]><span dir=LTR></span><span style='mso-bidi-font-weight:
    5783 bold'>Finally, you can set the type of sequence and the number of layers to use
    5784 in the simulation<o:p></o:p></span></p>
     5496style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     5497</span></span></span><![endif]><span style='mso-bidi-font-weight:bold'>Finally,
     5498you can set the type of sequence and the number of layers to use in the
     5499simulation<o:p></o:p></span></p>
    57855500
    57865501<p class=MsoListParagraphCxSpLast style='margin-left:63.8pt;mso-add-space:auto;
     
    58025517can I do here?</h5>
    58035518
     5519<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'><o:p>&nbsp;</o:p></h5>
     5520
    58045521<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
    58055522name="Phase-MC/SA">MC/SA</a></h4>
     
    58125529mso-no-proof:yes'>
    58135530
    5814 <hr size=4 width="100%" align=center>
     5531<hr size=3 width="100%" align=center>
    58155532
    58165533</span></div>
     
    58195536style='mso-fareast-font-family:"Times New Roman";mso-no-proof:yes'>
    58205537
    5821 <hr size=4 width="100%" align=center>
     5538<hr size=3 width="100%" align=center>
    58225539
    58235540</span></div>
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