Changeset 4969


Ignore:
Timestamp:
Jun 22, 2021 11:24:07 AM (3 months ago)
Author:
toby
Message:

move hist/phase docs to Phase/Data? section; cleanup

Location:
trunk
Files:
30 added
28 deleted
26 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIctrlGUI.py

    r4968 r4969  
    64256425    elif helpType.lower().startswith('phase'):
    64266426        helplink = 'gsasII-phase.html#'+helpType.replace(')','').replace('(','_').replace(' ','_')
    6427     if helpType.lower().startswith('hist/phase'):
    6428         helplink = 'gsasII-histphase.html'
     6427    elif helpType.lower().startswith('hist/phase'):
     6428        helplink = 'gsasII-phase.html#Phase-Data'
    64296429    elif helpType:
    64306430        helplink = 'gsasII.html#'+helpType.replace(')','').replace('(','_').replace(' ','_')
  • trunk/fsource/SConstruct

    r3674 r4969  
    4141        print(u'Unknown platform: '+sys.platform)
    4242        raise Exception('Unknown platform')
    43     if platform.architecture()[0] == '64bit':
     43    if 'arm' in platform.machine():
     44        bits = 'arm'
     45    elif platform.architecture()[0] == '64bit':
    4446        bits = '64'
    4547    else:
     
    5153# misc initializations
    5254# need command-line options for fortran command and fortran options
    53 F2PYflags = '' # compiler options for f2py command
     55#F2PYflags = '' # compiler options for f2py command
     56F2PYflags = '-I/Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX11.1.sdk/usr/include' # compiler options for f2py command
    5457F2PYpath = ARGUMENTS.get('F2PYpath', '')
    5558# find a default f2py relative to the scons location. Should be in the same place as f2py
     
    9598FORTflags = ""
    9699LDFLAGS = ''
     100SDKROOT = ''
    97101tmpdir = None
    98102#==========================================================================================
     
    109113elif sys.platform == "darwin":
    110114    LDFLAGS = '-undefined dynamic_lookup -bundle'
     115    SDKROOT = os.environ['SDKROOT']
    111116    F2PYsuffix = '.so'
    112117elif sys.platform.startswith("linux"):
     
    232237version = str(int(versions[0])) + '.' + str(int(versions[1]))
    233238PlatformBits = '64bits'
     239if 'arm' in platform.machine():
     240   PlatformBits = 'arm'
    234241if '32' in platform.architecture()[0]:
    235242   PlatformBits = '32bits'
     
    248255    if sys.platform.startswith("linux") and "64" in PlatformBits:
    249256        if FORTflags == "": FORTflags = ' -w -O2 -fPIC -m64'
    250         if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check -m64"'# --arch="-arch x86_64"'
     257        if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check -m64"' # --arch="-arch x86_64"'
    251258    elif sys.platform.startswith("linux"):
    252259        if FORTflags == "": FORTflags = ' -w -O2 -fPIC -m32'
    253260        if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check -m32"'
    254261    elif sys.platform == "darwin": # now 64 bit only
    255         #if "64" in PlatformBits:
    256         LDFLAGS += " -arch x86_64 -m64"
    257         if FORTflags == "": FORTflags = ' -w -O2 -m64'
    258         if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check -m64"'
     262        if 'arm' in PlatformBits:
     263            #LDFLAGS += " -arch x86_64 -m64"
     264            if FORTflags == "": FORTflags = ' -w -O2'
     265            if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check"'
     266        else:
     267            LDFLAGS += " -arch x86_64 -m64"
     268            if FORTflags == "": FORTflags = ' -w -O2 -m64'
     269            if F2PYflags == "": F2PYflags = '--fcompiler=gnu95 --f77exec=gfortran --f77flags="-fno-range-check -m64"'
    259270    elif sys.platform == "win32" and "64" in PlatformBits:
    260271        if FORTflags == "": FORTflags = ' -w -O2 -m64'
     
    328339if pythonpath != "" and pythonpath != F2PYpath: env.PrependENVPath('PATH', pythonpath)
    329340#   add other needed environment variables
    330 var = 'LDFLAGS'
    331 if eval(var) != "":
    332     env['ENV'][var] = eval(var)
    333     print("Setting environment variable {} to {}".format(var,eval(var)))
     341for var in ('LDFLAGS','SDKROOT'):
     342    if eval(var) != "":
     343       env['ENV'][var] = eval(var)
     344       print("Setting environment variable {} to {}".format(var,eval(var)))
    334345if 'WINDIR' in os.environ: env['ENV']['WINDIR'] = os.environ['WINDIR']
    335346
     
    355366modlist = []
    356367for src in glob.glob('*.for'):
    357     target = os.path.splitext(src)[0] + F2PYsuffix
     368    target = os.path.splitext(src)[0] + F2PYsuffix # xxx.pyd or xxx.so
    358369    out = env.f2py(target,src)
    359370    Clean(out, Glob(os.path.splitext(src)[0] + "*" + F2PYsuffix)) # this picks up old- & new-style .pyd/.so names
  • trunk/help/gsasII-phase.html

    r4966 r4969  
    2424 <o:DocumentProperties>
    2525  <o:Author>Von Dreele</o:Author>
    26   <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
    27   <o:Revision>24</o:Revision>
    28   <o:TotalTime>5102</o:TotalTime>
     26  <o:LastAuthor>Toby, Brian H.</o:LastAuthor>
     27  <o:Revision>25</o:Revision>
     28  <o:TotalTime>5122</o:TotalTime>
    2929  <o:Created>2021-06-20T02:30:00Z</o:Created>
    30   <o:LastSaved>2021-06-21T22:12:00Z</o:LastSaved>
    31   <o:Pages>1</o:Pages>
    32   <o:Words>8188</o:Words>
    33   <o:Characters>46677</o:Characters>
     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>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>388</o:Lines>
    36   <o:Paragraphs>109</o:Paragraphs>
    37   <o:CharactersWithSpaces>54756</o:CharactersWithSpaces>
     35  <o:Lines>393</o:Lines>
     36  <o:Paragraphs>110</o:Paragraphs>
     37  <o:CharactersWithSpaces>55349</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
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     50  <w:View>Print</w:View>
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     1640@list l4:level9
     1641        {mso-level-number-format:bullet;
     1642        mso-level-text:;
     1643        mso-level-tab-stop:none;
     1644        mso-level-number-position:left;
     1645        margin-left:5.0in;
     1646        text-indent:-.25in;
     1647        font-family:Wingdings;}
     1648@list l5
     1649        {mso-list-id:616839934;
    15441650        mso-list-type:hybrid;
    1545         mso-list-template-ids:1177170962 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1546 @list l4:level1
    1547         {mso-level-tab-stop:none;
    1548         mso-level-number-position:left;
    1549         text-indent:-.25in;}
    1550 @list l4:level2
    1551         {mso-level-tab-stop:1.0in;
    1552         mso-level-number-position:left;
    1553         text-indent:-.25in;}
    1554 @list l4:level3
    1555         {mso-level-tab-stop:1.5in;
    1556         mso-level-number-position:left;
    1557         text-indent:-.25in;}
    1558 @list l4:level4
    1559         {mso-level-tab-stop:2.0in;
    1560         mso-level-number-position:left;
    1561         text-indent:-.25in;}
    1562 @list l4:level5
    1563         {mso-level-tab-stop:2.5in;
    1564         mso-level-number-position:left;
    1565         text-indent:-.25in;}
    1566 @list l4:level6
    1567         {mso-level-tab-stop:3.0in;
    1568         mso-level-number-position:left;
    1569         text-indent:-.25in;}
    1570 @list l4:level7
    1571         {mso-level-tab-stop:3.5in;
    1572         mso-level-number-position:left;
    1573         text-indent:-.25in;}
    1574 @list l4:level8
    1575         {mso-level-tab-stop:4.0in;
    1576         mso-level-number-position:left;
    1577         text-indent:-.25in;}
    1578 @list l4:level9
    1579         {mso-level-tab-stop:4.5in;
    1580         mso-level-number-position:left;
    1581         text-indent:-.25in;}
    1582 @list l5
    1583         {mso-list-id:702557187;
    1584         mso-list-type:hybrid;
    1585         mso-list-template-ids:1734124456 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
     1651        mso-list-template-ids:-994159120 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
    15861652@list l5:level1
    15871653        {mso-level-number-format:bullet;
     
    15891655        mso-level-tab-stop:none;
    15901656        mso-level-number-position:left;
    1591         margin-left:39.2pt;
     1657        margin-left:1.0in;
    15921658        text-indent:-.25in;
    15931659        font-family:Symbol;}
     
    15971663        mso-level-tab-stop:none;
    15981664        mso-level-number-position:left;
    1599         margin-left:75.2pt;
     1665        margin-left:1.5in;
    16001666        text-indent:-.25in;
    16011667        font-family:"Courier New";}
     
    16051671        mso-level-tab-stop:none;
    16061672        mso-level-number-position:left;
    1607         margin-left:111.2pt;
     1673        margin-left:2.0in;
    16081674        text-indent:-.25in;
    16091675        font-family:Wingdings;}
     
    16131679        mso-level-tab-stop:none;
    16141680        mso-level-number-position:left;
    1615         margin-left:147.2pt;
     1681        margin-left:2.5in;
    16161682        text-indent:-.25in;
    16171683        font-family:Symbol;}
     
    16211687        mso-level-tab-stop:none;
    16221688        mso-level-number-position:left;
    1623         margin-left:183.2pt;
     1689        margin-left:3.0in;
    16241690        text-indent:-.25in;
    16251691        font-family:"Courier New";}
     
    16291695        mso-level-tab-stop:none;
    16301696        mso-level-number-position:left;
    1631         margin-left:219.2pt;
     1697        margin-left:3.5in;
    16321698        text-indent:-.25in;
    16331699        font-family:Wingdings;}
     
    16371703        mso-level-tab-stop:none;
    16381704        mso-level-number-position:left;
    1639         margin-left:255.2pt;
     1705        margin-left:4.0in;
    16401706        text-indent:-.25in;
    16411707        font-family:Symbol;}
     
    16451711        mso-level-tab-stop:none;
    16461712        mso-level-number-position:left;
    1647         margin-left:291.2pt;
     1713        margin-left:4.5in;
    16481714        text-indent:-.25in;
    16491715        font-family:"Courier New";}
     
    16531719        mso-level-tab-stop:none;
    16541720        mso-level-number-position:left;
    1655         margin-left:327.2pt;
     1721        margin-left:5.0in;
    16561722        text-indent:-.25in;
    16571723        font-family:Wingdings;}
    16581724@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;}
     1728@list l6:level1
     1729        {mso-level-tab-stop:none;
     1730        mso-level-number-position:left;
     1731        text-indent:-.25in;}
     1732@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
    16591765        {mso-list-id:885795814;
    16601766        mso-list-type:hybrid;
    16611767        mso-list-template-ids:-1253415012 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
    1662 @list l6:level1
     1768@list l7:level1
    16631769        {mso-level-number-format:bullet;
    16641770        mso-level-text:;
     
    16681774        text-indent:-.25in;
    16691775        font-family:Symbol;}
    1670 @list l6:level2
     1776@list l7:level2
    16711777        {mso-level-number-format:bullet;
    16721778        mso-level-text:o;
     
    16761782        text-indent:-.25in;
    16771783        font-family:"Courier New";}
    1678 @list l6:level3
     1784@list l7:level3
    16791785        {mso-level-number-format:bullet;
    16801786        mso-level-text:;
     
    16841790        text-indent:-.25in;
    16851791        font-family:Wingdings;}
    1686 @list l6:level4
     1792@list l7:level4
    16871793        {mso-level-number-format:bullet;
    16881794        mso-level-text:;
     
    16921798        text-indent:-.25in;
    16931799        font-family:Symbol;}
    1694 @list l6:level5
     1800@list l7:level5
    16951801        {mso-level-number-format:bullet;
    16961802        mso-level-text:o;
     
    17001806        text-indent:-.25in;
    17011807        font-family:"Courier New";}
    1702 @list l6:level6
     1808@list l7:level6
    17031809        {mso-level-number-format:bullet;
    17041810        mso-level-text:;
     
    17081814        text-indent:-.25in;
    17091815        font-family:Wingdings;}
    1710 @list l6:level7
     1816@list l7:level7
    17111817        {mso-level-number-format:bullet;
    17121818        mso-level-text:;
     
    17161822        text-indent:-.25in;
    17171823        font-family:Symbol;}
    1718 @list l6:level8
     1824@list l7:level8
    17191825        {mso-level-number-format:bullet;
    17201826        mso-level-text:o;
     
    17241830        text-indent:-.25in;
    17251831        font-family:"Courier New";}
    1726 @list l6:level9
     1832@list l7:level9
    17271833        {mso-level-number-format:bullet;
    17281834        mso-level-text:;
     
    17321838        text-indent:-.25in;
    17331839        font-family:Wingdings;}
    1734 @list l7
    1735         {mso-list-id:912159059;
    1736         mso-list-type:hybrid;
    1737         mso-list-template-ids:-2113796054 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1738 @list l7:level1
    1739         {mso-level-tab-stop:none;
    1740         mso-level-number-position:left;
    1741         margin-left:63.8pt;
    1742         text-indent:-.25in;}
    1743 @list l7:level2
    1744         {mso-level-number-format:alpha-lower;
    1745         mso-level-tab-stop:none;
    1746         mso-level-number-position:left;
    1747         margin-left:99.8pt;
    1748         text-indent:-.25in;}
    1749 @list l7:level3
    1750         {mso-level-number-format:roman-lower;
    1751         mso-level-tab-stop:none;
    1752         mso-level-number-position:right;
    1753         margin-left:135.8pt;
    1754         text-indent:-9.0pt;}
    1755 @list l7:level4
    1756         {mso-level-tab-stop:none;
    1757         mso-level-number-position:left;
    1758         margin-left:171.8pt;
    1759         text-indent:-.25in;}
    1760 @list l7:level5
    1761         {mso-level-number-format:alpha-lower;
    1762         mso-level-tab-stop:none;
    1763         mso-level-number-position:left;
    1764         margin-left:207.8pt;
    1765         text-indent:-.25in;}
    1766 @list l7:level6
    1767         {mso-level-number-format:roman-lower;
    1768         mso-level-tab-stop:none;
    1769         mso-level-number-position:right;
    1770         margin-left:243.8pt;
    1771         text-indent:-9.0pt;}
    1772 @list l7:level7
    1773         {mso-level-tab-stop:none;
    1774         mso-level-number-position:left;
    1775         margin-left:279.8pt;
    1776         text-indent:-.25in;}
    1777 @list l7:level8
    1778         {mso-level-number-format:alpha-lower;
    1779         mso-level-tab-stop:none;
    1780         mso-level-number-position:left;
    1781         margin-left:315.8pt;
    1782         text-indent:-.25in;}
    1783 @list l7:level9
    1784         {mso-level-number-format:roman-lower;
    1785         mso-level-tab-stop:none;
    1786         mso-level-number-position:right;
    1787         margin-left:351.8pt;
    1788         text-indent:-9.0pt;}
    17891840@list l8
    17901841        {mso-list-id:919948450;
     
    19231974        text-indent:-.25in;}
    19241975@list l11
    1925         {mso-list-id:1127436158;
    1926         mso-list-template-ids:-445226636;}
    1927 @list l11:level1
    1928         {mso-level-tab-stop:none;
    1929         mso-level-number-position:left;
    1930         text-indent:-.25in;}
    1931 @list l11:level2
    1932         {mso-level-number-format:alpha-lower;
    1933         mso-level-tab-stop:1.0in;
    1934         mso-level-number-position:left;
    1935         text-indent:-.25in;}
    1936 @list l11:level3
    1937         {mso-level-tab-stop:1.5in;
    1938         mso-level-number-position:left;
    1939         text-indent:-.25in;}
    1940 @list l11:level4
    1941         {mso-level-number-format:alpha-lower;
    1942         mso-level-tab-stop:2.0in;
    1943         mso-level-number-position:left;
    1944         text-indent:-.25in;}
    1945 @list l11:level5
    1946         {mso-level-tab-stop:2.5in;
    1947         mso-level-number-position:left;
    1948         text-indent:-.25in;}
    1949 @list l11:level6
    1950         {mso-level-tab-stop:3.0in;
    1951         mso-level-number-position:left;
    1952         text-indent:-.25in;}
    1953 @list l11:level7
    1954         {mso-level-tab-stop:3.5in;
    1955         mso-level-number-position:left;
    1956         text-indent:-.25in;}
    1957 @list l11:level8
    1958         {mso-level-tab-stop:4.0in;
    1959         mso-level-number-position:left;
    1960         text-indent:-.25in;}
    1961 @list l11:level9
    1962         {mso-level-tab-stop:4.5in;
    1963         mso-level-number-position:left;
    1964         text-indent:-.25in;}
    1965 @list l12
    1966         {mso-list-id:1130516346;
    1967         mso-list-type:hybrid;
    1968         mso-list-template-ids:-1544127308 67698713 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1969 @list l12:level1
    1970         {mso-level-number-format:alpha-lower;
    1971         mso-level-tab-stop:none;
    1972         mso-level-number-position:left;
    1973         margin-left:1.5in;
    1974         text-indent:-.25in;}
    1975 @list l12:level2
    1976         {mso-level-number-format:alpha-lower;
    1977         mso-level-tab-stop:none;
    1978         mso-level-number-position:left;
    1979         margin-left:2.0in;
    1980         text-indent:-.25in;}
    1981 @list l12:level3
    1982         {mso-level-number-format:roman-lower;
    1983         mso-level-tab-stop:none;
    1984         mso-level-number-position:right;
    1985         margin-left:2.5in;
    1986         text-indent:-9.0pt;}
    1987 @list l12:level4
    1988         {mso-level-tab-stop:none;
    1989         mso-level-number-position:left;
    1990         margin-left:3.0in;
    1991         text-indent:-.25in;}
    1992 @list l12:level5
    1993         {mso-level-number-format:alpha-lower;
    1994         mso-level-tab-stop:none;
    1995         mso-level-number-position:left;
    1996         margin-left:3.5in;
    1997         text-indent:-.25in;}
    1998 @list l12:level6
    1999         {mso-level-number-format:roman-lower;
    2000         mso-level-tab-stop:none;
    2001         mso-level-number-position:right;
    2002         margin-left:4.0in;
    2003         text-indent:-9.0pt;}
    2004 @list l12:level7
    2005         {mso-level-tab-stop:none;
    2006         mso-level-number-position:left;
    2007         margin-left:4.5in;
    2008         text-indent:-.25in;}
    2009 @list l12:level8
    2010         {mso-level-number-format:alpha-lower;
    2011         mso-level-tab-stop:none;
    2012         mso-level-number-position:left;
    2013         margin-left:5.0in;
    2014         text-indent:-.25in;}
    2015 @list l12:level9
    2016         {mso-level-number-format:roman-lower;
    2017         mso-level-tab-stop:none;
    2018         mso-level-number-position:right;
    2019         margin-left:5.5in;
    2020         text-indent:-9.0pt;}
    2021 @list l13
    20221976        {mso-list-id:1323200535;
    20231977        mso-list-type:hybrid;
    20241978        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2025 @list l13:level1
     1979@list l11:level1
    20261980        {mso-level-number-format:alpha-lower;
    20271981        mso-level-tab-stop:none;
     
    20291983        margin-left:1.0in;
    20301984        text-indent:-.25in;}
     1985@list l11:level2
     1986        {mso-level-tab-stop:1.0in;
     1987        mso-level-number-position:left;
     1988        text-indent:-.25in;}
     1989@list l11:level3
     1990        {mso-level-tab-stop:1.5in;
     1991        mso-level-number-position:left;
     1992        text-indent:-.25in;}
     1993@list l11:level4
     1994        {mso-level-tab-stop:2.0in;
     1995        mso-level-number-position:left;
     1996        text-indent:-.25in;}
     1997@list l11:level5
     1998        {mso-level-tab-stop:2.5in;
     1999        mso-level-number-position:left;
     2000        text-indent:-.25in;}
     2001@list l11:level6
     2002        {mso-level-tab-stop:3.0in;
     2003        mso-level-number-position:left;
     2004        text-indent:-.25in;}
     2005@list l11:level7
     2006        {mso-level-tab-stop:3.5in;
     2007        mso-level-number-position:left;
     2008        text-indent:-.25in;}
     2009@list l11:level8
     2010        {mso-level-tab-stop:4.0in;
     2011        mso-level-number-position:left;
     2012        text-indent:-.25in;}
     2013@list l11:level9
     2014        {mso-level-tab-stop:4.5in;
     2015        mso-level-number-position:left;
     2016        text-indent:-.25in;}
     2017@list l12
     2018        {mso-list-id:1902254926;
     2019        mso-list-template-ids:1270895724;}
     2020@list l12:level1
     2021        {mso-level-tab-stop:.5in;
     2022        mso-level-number-position:left;
     2023        text-indent:-.25in;}
     2024@list l12:level2
     2025        {mso-level-tab-stop:1.0in;
     2026        mso-level-number-position:left;
     2027        text-indent:-.25in;}
     2028@list l12:level3
     2029        {mso-level-tab-stop:1.5in;
     2030        mso-level-number-position:left;
     2031        text-indent:-.25in;}
     2032@list l12:level4
     2033        {mso-level-tab-stop:2.0in;
     2034        mso-level-number-position:left;
     2035        text-indent:-.25in;}
     2036@list l12:level5
     2037        {mso-level-tab-stop:2.5in;
     2038        mso-level-number-position:left;
     2039        text-indent:-.25in;}
     2040@list l12:level6
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     2042        mso-level-number-position:left;
     2043        text-indent:-.25in;}
     2044@list l12:level7
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     2046        mso-level-number-position:left;
     2047        text-indent:-.25in;}
     2048@list l12:level8
     2049        {mso-level-tab-stop:4.0in;
     2050        mso-level-number-position:left;
     2051        text-indent:-.25in;}
     2052@list l12:level9
     2053        {mso-level-tab-stop:4.5in;
     2054        mso-level-number-position:left;
     2055        text-indent:-.25in;}
     2056@list l13
     2057        {mso-list-id:2114591880;
     2058        mso-list-template-ids:-445226636;}
     2059@list l13:level1
     2060        {mso-level-tab-stop:none;
     2061        mso-level-number-position:left;
     2062        text-indent:-.25in;}
    20312063@list l13:level2
    2032         {mso-level-tab-stop:1.0in;
     2064        {mso-level-number-format:alpha-lower;
     2065        mso-level-tab-stop:1.0in;
    20332066        mso-level-number-position:left;
    20342067        text-indent:-.25in;}
     
    20382071        text-indent:-.25in;}
    20392072@list l13:level4
    2040         {mso-level-tab-stop:2.0in;
     2073        {mso-level-number-format:alpha-lower;
     2074        mso-level-tab-stop:2.0in;
    20412075        mso-level-number-position:left;
    20422076        text-indent:-.25in;}
     
    20582092        text-indent:-.25in;}
    20592093@list l13:level9
    2060         {mso-level-tab-stop:4.5in;
    2061         mso-level-number-position:left;
    2062         text-indent:-.25in;}
    2063 @list l14
    2064         {mso-list-id:1632129029;
    2065         mso-list-template-ids:-445226636;}
    2066 @list l14:level1
    2067         {mso-level-tab-stop:none;
    2068         mso-level-number-position:left;
    2069         text-indent:-.25in;}
    2070 @list l14:level2
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    2072         mso-level-tab-stop:1.0in;
    2073         mso-level-number-position:left;
    2074         text-indent:-.25in;}
    2075 @list l14:level3
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    2077         mso-level-number-position:left;
    2078         text-indent:-.25in;}
    2079 @list l14:level4
    2080         {mso-level-number-format:alpha-lower;
    2081         mso-level-tab-stop:2.0in;
    2082         mso-level-number-position:left;
    2083         text-indent:-.25in;}
    2084 @list l14:level5
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    2086         mso-level-number-position:left;
    2087         text-indent:-.25in;}
    2088 @list l14:level6
    2089         {mso-level-tab-stop:3.0in;
    2090         mso-level-number-position:left;
    2091         text-indent:-.25in;}
    2092 @list l14:level7
    2093         {mso-level-tab-stop:3.5in;
    2094         mso-level-number-position:left;
    2095         text-indent:-.25in;}
    2096 @list l14:level8
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    2098         mso-level-number-position:left;
    2099         text-indent:-.25in;}
    2100 @list l14:level9
    2101         {mso-level-tab-stop:4.5in;
    2102         mso-level-number-position:left;
    2103         text-indent:-.25in;}
    2104 @list l15
    2105         {mso-list-id:1634405758;
    2106         mso-list-type:hybrid;
    2107         mso-list-template-ids:343204784 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    2108 @list l15:level1
    2109         {mso-level-tab-stop:none;
    2110         mso-level-number-position:left;
    2111         margin-left:63.8pt;
    2112         text-indent:-.25in;}
    2113 @list l15:level2
    2114         {mso-level-tab-stop:99.8pt;
    2115         mso-level-number-position:left;
    2116         margin-left:99.8pt;
    2117         text-indent:-.25in;}
    2118 @list l15:level3
    2119         {mso-level-tab-stop:135.8pt;
    2120         mso-level-number-position:left;
    2121         margin-left:135.8pt;
    2122         text-indent:-.25in;}
    2123 @list l15:level4
    2124         {mso-level-tab-stop:171.8pt;
    2125         mso-level-number-position:left;
    2126         margin-left:171.8pt;
    2127         text-indent:-.25in;}
    2128 @list l15:level5
    2129         {mso-level-tab-stop:207.8pt;
    2130         mso-level-number-position:left;
    2131         margin-left:207.8pt;
    2132         text-indent:-.25in;}
    2133 @list l15:level6
    2134         {mso-level-tab-stop:243.8pt;
    2135         mso-level-number-position:left;
    2136         margin-left:243.8pt;
    2137         text-indent:-.25in;}
    2138 @list l15:level7
    2139         {mso-level-tab-stop:279.8pt;
    2140         mso-level-number-position:left;
    2141         margin-left:279.8pt;
    2142         text-indent:-.25in;}
    2143 @list l15:level8
    2144         {mso-level-tab-stop:315.8pt;
    2145         mso-level-number-position:left;
    2146         margin-left:315.8pt;
    2147         text-indent:-.25in;}
    2148 @list l15:level9
    2149         {mso-level-tab-stop:351.8pt;
    2150         mso-level-number-position:left;
    2151         margin-left:351.8pt;
    2152         text-indent:-.25in;}
    2153 @list l16
    2154         {mso-list-id:1731538183;
    2155         mso-list-template-ids:-445226636;}
    2156 @list l16:level1
    2157         {mso-level-tab-stop:none;
    2158         mso-level-number-position:left;
    2159         text-indent:-.25in;}
    2160 @list l16:level2
    2161         {mso-level-number-format:alpha-lower;
    2162         mso-level-tab-stop:1.0in;
    2163         mso-level-number-position:left;
    2164         text-indent:-.25in;}
    2165 @list l16:level3
    2166         {mso-level-tab-stop:1.5in;
    2167         mso-level-number-position:left;
    2168         text-indent:-.25in;}
    2169 @list l16:level4
    2170         {mso-level-number-format:alpha-lower;
    2171         mso-level-tab-stop:2.0in;
    2172         mso-level-number-position:left;
    2173         text-indent:-.25in;}
    2174 @list l16:level5
    2175         {mso-level-tab-stop:2.5in;
    2176         mso-level-number-position:left;
    2177         text-indent:-.25in;}
    2178 @list l16:level6
    2179         {mso-level-tab-stop:3.0in;
    2180         mso-level-number-position:left;
    2181         text-indent:-.25in;}
    2182 @list l16:level7
    2183         {mso-level-tab-stop:3.5in;
    2184         mso-level-number-position:left;
    2185         text-indent:-.25in;}
    2186 @list l16:level8
    2187         {mso-level-tab-stop:4.0in;
    2188         mso-level-number-position:left;
    2189         text-indent:-.25in;}
    2190 @list l16:level9
    2191         {mso-level-tab-stop:4.5in;
    2192         mso-level-number-position:left;
    2193         text-indent:-.25in;}
    2194 @list l17
    2195         {mso-list-id:1902254926;
    2196         mso-list-template-ids:1270895724;}
    2197 @list l17:level1
    2198         {mso-level-tab-stop:.5in;
    2199         mso-level-number-position:left;
    2200         text-indent:-.25in;}
    2201 @list l17:level2
    2202         {mso-level-tab-stop:1.0in;
    2203         mso-level-number-position:left;
    2204         text-indent:-.25in;}
    2205 @list l17:level3
    2206         {mso-level-tab-stop:1.5in;
    2207         mso-level-number-position:left;
    2208         text-indent:-.25in;}
    2209 @list l17:level4
    2210         {mso-level-tab-stop:2.0in;
    2211         mso-level-number-position:left;
    2212         text-indent:-.25in;}
    2213 @list l17:level5
    2214         {mso-level-tab-stop:2.5in;
    2215         mso-level-number-position:left;
    2216         text-indent:-.25in;}
    2217 @list l17:level6
    2218         {mso-level-tab-stop:3.0in;
    2219         mso-level-number-position:left;
    2220         text-indent:-.25in;}
    2221 @list l17:level7
    2222         {mso-level-tab-stop:3.5in;
    2223         mso-level-number-position:left;
    2224         text-indent:-.25in;}
    2225 @list l17:level8
    2226         {mso-level-tab-stop:4.0in;
    2227         mso-level-number-position:left;
    2228         text-indent:-.25in;}
    2229 @list l17:level9
    2230         {mso-level-tab-stop:4.5in;
    2231         mso-level-number-position:left;
    2232         text-indent:-.25in;}
    2233 @list l18
    2234         {mso-list-id:2114591880;
    2235         mso-list-template-ids:-445226636;}
    2236 @list l18:level1
    2237         {mso-level-tab-stop:none;
    2238         mso-level-number-position:left;
    2239         text-indent:-.25in;}
    2240 @list l18:level2
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    2243         mso-level-number-position:left;
    2244         text-indent:-.25in;}
    2245 @list l18:level3
    2246         {mso-level-tab-stop:1.5in;
    2247         mso-level-number-position:left;
    2248         text-indent:-.25in;}
    2249 @list l18:level4
    2250         {mso-level-number-format:alpha-lower;
    2251         mso-level-tab-stop:2.0in;
    2252         mso-level-number-position:left;
    2253         text-indent:-.25in;}
    2254 @list l18:level5
    2255         {mso-level-tab-stop:2.5in;
    2256         mso-level-number-position:left;
    2257         text-indent:-.25in;}
    2258 @list l18:level6
    2259         {mso-level-tab-stop:3.0in;
    2260         mso-level-number-position:left;
    2261         text-indent:-.25in;}
    2262 @list l18:level7
    2263         {mso-level-tab-stop:3.5in;
    2264         mso-level-number-position:left;
    2265         text-indent:-.25in;}
    2266 @list l18:level8
    2267         {mso-level-tab-stop:4.0in;
    2268         mso-level-number-position:left;
    2269         text-indent:-.25in;}
    2270 @list l18:level9
    22712094        {mso-level-tab-stop:4.5in;
    22722095        mso-level-number-position:left;
     
    23422165 <v:imagedata src="gsas2logo.png"/>
    23432166 <w:wrap type="square" anchory="line"/>
    2344 </v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
     2167</v:shape><![endif]--><![if !vml]><img width=96 height=96 src=gsas2logo.png
    23452168align=right alt="Description: GSAS-II logo" v:shapes="Picture_x0020_2"><![endif]><span
    23462169style='mso-fareast-font-family:"Times New Roman"'>Help for GSAS-II – Phase Tree
     
    23482171
    23492172<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2350 is where to find help on the Phase Tree items in GSAS-II. Note that the window displayed
    2351 for this page has multiple tabs. The help information is broken down by tab
    2352 section. <o:p></o:p></span></p>
     2173is where to find help on the Phase Tree items in GSAS-II. Note that the window
     2174displayed for this page has multiple tabs. The help information is broken down
     2175by tab section. <o:p></o:p></span></p>
    23532176
    23542177<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
     
    23852208text-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
    23862209style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2387 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2388 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:
    2389 normal'>Compute’</b> – The compute menu shows computations that are possible
    2390 for this phase. </span></p>
     2210style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2211dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b
     2212style='mso-bidi-font-weight:normal'>Compute’</b> – The compute menu shows
     2213computations that are possible for this phase. </span></p>
    23912214
    23922215<p class=MsoNormal style='margin-left:1.5in;mso-add-space:auto;text-indent:
    23932216-.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
    23942217style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2395 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b><span
    2396 style='mso-fareast-font-family:"Times New Roman"'>Fourier maps</span></b><span
    2397 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2218style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2219dir=LTR></span><b><span style='mso-fareast-font-family:"Times New Roman"'>Fourier
     2220maps</span></b><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23982221
    23992222<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
     
    24092232map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this
    24102233procedure; they will be printed on the console and will be shown in the ‘<a
    2411 href="#Phase-Map_peaks">Map peaks</a>’ page. This page will immediately be shown
    2412 and the peaks will be shown on the structure drawing for this phase as white
    2413 3-D crosses.<o:p></o:p></span></p>
     2234href="#Phase-Map_peaks">Map peaks</a>’ page. This page will immediately be <span
     2235class=GramE>shown</span> and the peaks will be shown on the structure drawing
     2236for this phase as white 3-D crosses.<o:p></o:p></span></p>
    24142237
    24152238<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
     
    24202243style='mso-fareast-font-family:"Times New Roman"'>This performs a charge
    24212244flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure solution
    2422 using the method of Oszlanyi &amp; Suto (Acta Cryst. A60, 134-141, 2004). You
    2423 will need to select a source for the reflection set and perhaps select an
    2424 element for normalization by its form factor, a resolution limit (usually 0.5A)
    2425 and a charge flip threshold (usually 0.1); these are found at the bottom of the
    2426 <b style='mso-bidi-font-weight:normal'>General</b> window. A progress bar showing
    2427 the charge flip residual is shown while the charge flip is in operation. When
    2428 the residual is no longer decreasing (be patient – it doesn’t necessarily fall
    2429 continuously), press the <b style='mso-bidi-font-weight:normal'>Cancel</b>
    2430 button to stop the charge flipping. The resulting map will be positioned to
    2431 properly place symmetry operators (NB: depends on the quality of the resulting
    2432 phases), searched for peaks and the display shifts to <b style='mso-bidi-font-weight:
    2433 normal'>Map peaks</b> to show them.<o:p></o:p></span></p>
     2245using the method of <span class=SpellE>Oszlanyi</span> &amp; <span
     2246class=SpellE>Suto</span> (Acta <span class=SpellE>Cryst</span>. A60, 134-141,
     22472004). You will need to select a source for the reflection set and perhaps
     2248select an element for normalization by its form factor, a resolution limit
     2249(usually 0.5A) and a charge flip threshold (usually 0.1); these are found at
     2250the bottom of the <b style='mso-bidi-font-weight:normal'>General</b> window. A
     2251progress bar showing the charge flip residual is shown while the charge flip is
     2252in operation. When the residual is no longer decreasing (be patient – it
     2253doesn’t necessarily fall continuously), press the <b style='mso-bidi-font-weight:
     2254normal'>Cancel</b> button to stop the charge flipping. The resulting map will
     2255be positioned to properly place symmetry operators (NB: depends on the quality
     2256of the resulting phases), searched for peaks and the display shifts to <b
     2257style='mso-bidi-font-weight:normal'>Map peaks</b> to show them.<o:p></o:p></span></p>
    24342258
    24352259<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
     
    24602284class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24612285color:windowtext;text-decoration:none;text-underline:none'><span
    2462 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2463 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
    2464 "Times New Roman"'>The items in the upper part of the General page that can be
    2465 changed are Phase name, Phase type, Space group, unit cell parameters &amp;
    2466 refine flag. These are described in turn:<span class=MsoHyperlink><span
    2467 style='color:windowtext'><o:p></o:p></span></span></span></p>
     2286style='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
     2288style='mso-fareast-font-family:"Times New Roman"'>The items in the upper part
     2289of the General page that can be changed are Phase name, Phase type, Space
     2290group, unit cell parameters &amp; refine flag. These are described in turn:<span
     2291class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    24682292
    24692293<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    24712295class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24722296color:windowtext;text-decoration:none;text-underline:none'><span
    2473 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2474 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2475 style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
     2297style='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:
     2299normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span
    24762300style='mso-fareast-font-family:"Times New Roman"'> – this is the name assigned
    24772301to this phase. It should only be changed when the phase is initialized or
     
    24822306class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24832307color:windowtext;text-decoration:none;text-underline:none'><span
    2484 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2485 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2486 style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
     2308style='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:
     2310normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
    24872311style='mso-fareast-font-family:"Times New Roman"'>this can only be set when
    24882312there are no atoms in the Atoms page for this phase. Select it when the phase
     
    24932317class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    24942318color:windowtext;text-decoration:none;text-underline:none'><span
    2495 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2496 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2497 style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
     2319style='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:
     2321normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span
    24982322style='mso-fareast-font-family:"Times New Roman"'> – this should be set when
    24992323the phase is initialized; it can be changed later. Be careful about the impact
    25002324on Atom site symmetry and multiplicity if you do. GSAS-II will recognize any
    2501 legal space group symbol using the short Hermann-Mauguin forms; put a space
    2502 between the axial fields (e.g. ‘F d 3 m’ not ‘Fd3m’). For space groups with a
    2503 choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting
    2504 where the center of inversion is located at the origin. The choice of space
    2505 group will set the available unit cell parameters.<span class=MsoHyperlink><span
    2506 style='color:windowtext'><o:p></o:p></span></span></span></p>
     2325legal space group symbol using the short Hermann-<span class=SpellE>Mauguin</span>
     2326forms; put a space between the axial fields (<span class=GramE>e.g.</span> ‘F d
     23273 m’ not ‘Fd3m’). For space groups with a choice of origin (<span class=GramE>e.g.</span>
     2328F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where the center of
     2329inversion is located at the origin. The choice of space group will set the available
     2330unit cell parameters.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    25072331
    25082332<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    25092333auto;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
    25102334style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2511 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2512 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
    2513 unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    2514 set this flag to refine the unit cell parameters in a Rietveld or Pawley
    2515 refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>)
    2516 in the expression</span><i style='mso-bidi-font-style:normal'><span
    2517 style='font-family:"Cambria Math",serif;mso-fareast-font-family:"Times New Roman"'><br>
     2335style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2336dir=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
     2339Rietveld or Pawley refinement. The actual parameters refined are the symmetry
     2340allowed terms (A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i
     2341style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif;
     2342mso-fareast-font-family:"Times New Roman"'><br>
    25182343</span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
    25192344    style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    26012426  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif;
    26022427  mso-fareast-font-family:"Times New Roman"'><m:r>kl</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
    2603 style='font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
    2604 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2605 mso-fareast-theme-font:minor-fareast;mso-hansi-theme-font:minor-latin;
    2606 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
    2607 mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    2608  id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'>
    2609  <v:imagedata src="gsasII-phase_files/image001.png" o:title="" chromakey="white"/>
    2610 </v:shape><![endif]--><![if !vml]><img width=335 height=19
     2428style='font-size:12.0pt;font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2429minor-latin;mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:
     2430minor-fareast;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Arial;
     2431mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
     2432EN-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
    26112436src="gsasII-phase_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    26122437
     
    26152440class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26162441color:windowtext;text-decoration:none;text-underline:none'><span
    2617 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2618 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2619 style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha, beta, gamma</span></b><span
    2620 style='mso-fareast-font-family:"Times New Roman"'> – lattice parameters; only
    2621 those permitted by the space group are shown. The volume<span
    2622 style='mso-spacerun:yes'>  </span>is computed from the values entered.</span><span
    2623 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></p>
     2442style='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:
     2444normal'><span style='mso-fareast-font-family:"Times New Roman"'>a, b, c, alpha,
     2445beta, 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
     2447class=GramE>volume<span style='mso-spacerun:yes'>  </span>is</span> computed
     2448from the values entered.</span><span class=MsoHyperlink><span style='color:
     2449windowtext'><o:p></o:p></span></span></p>
    26242450
    26252451<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    26272453class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26282454color:windowtext;text-decoration:none;text-underline:none'><span
    2629 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2630 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
    2631 "Times New Roman"'>If there are entries in the Atoms page then the Elements
    2632 table is shown next on the General page; you may select the isotope (only
    2633 relevant for neutron diffraction experiments). The density (just above the
    2634 Elements) is computed depending on this choice, the unit cell volume and the
    2635 atom fractions/site multiplicities in the entries on the Atoms page.<span
    2636 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2455style='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
     2457style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
     2458Atoms <span class=GramE>page</span> then the Elements table is shown next on
     2459the General page; you may select the isotope (only relevant for neutron
     2460diffraction experiments). The density (just above the Elements) is computed
     2461depending on this choice, the unit cell volume and the atom fractions/site
     2462multiplicities in the entries on the Atoms page.<span class=MsoHyperlink><span
     2463style='color:windowtext'><o:p></o:p></span></span></span></p>
    26372464
    26382465<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    26402467class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26412468color:windowtext;text-decoration:none;text-underline:none'><span
    2642 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2643 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
    2644 "Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span
    2645 style='color:windowtext'><o:p></o:p></span></span></span></p>
     2469style='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
     2471style='mso-fareast-font-family:"Times New Roman"'>Next are the Pawley controls.<span
     2472class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    26462473
    26472474<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    26492476class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26502477color:windowtext;text-decoration:none;text-underline:none'><span
    2651 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2652 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2653 style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span
    2654 style='mso-fareast-font-family:"Times New Roman"'> – This must be chosen to
    2655 perform a Pawley refinement as opposed to a Rietveld refinement for this phase.
    2656 <b style='mso-bidi-font-weight:normal'>NB:</b> you probably should clear the <b
    2657 style='mso-bidi-font-weight:normal'>Histogram scale factor</b> refinement flag
    2658 (found in <b style='mso-bidi-font-weight:normal'>Sample parameters</b> for the
    2659 powder data set) as it cannot be refined simultaneously with the Pawley
    2660 reflection intensities.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2478style='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:
     2480normal'><span style='mso-fareast-font-family:"Times New Roman"'>Do Pawley
     2481refinement?</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
     2483refinement for this phase. <b style='mso-bidi-font-weight:normal'>NB:</b> you
     2484probably should clear the <b style='mso-bidi-font-weight:normal'>Histogram
     2485scale factor</b> refinement flag (found in <b style='mso-bidi-font-weight:normal'>Sample
     2486parameters</b> for the powder data set) as it cannot be refined simultaneously
     2487with the Pawley reflection intensities.<span class=MsoHyperlink><span
     2488style='color:windowtext'><o:p></o:p></span></span></span></p>
    26612489
    26622490<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    26642492class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26652493color:windowtext;text-decoration:none;text-underline:none'><span
    2666 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2667 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2668 style='mso-fareast-font-family:"Times New Roman"'>Pawley dmin</span></b><span
    2669 style='mso-fareast-font-family:"Times New Roman"'> – This is the minimum
    2670 d-spacing to be used in a Pawley refinement. <b style='mso-bidi-font-weight:
    2671 normal'>NB:</b> be sure to set this to match the minimum d-spacing indicated by
    2672 the powder pattern limits (see <b style='mso-bidi-font-weight:normal'>Limits</b>
    2673 for the powder data set).<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2494style='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:
     2496normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley <span
     2497class=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
     2499style='mso-bidi-font-weight:normal'>NB:</b> be sure to set this to match the
     2500minimum d-spacing indicated by the powder pattern limits (see <b
     2501style='mso-bidi-font-weight:normal'>Limits</b> for the powder data set).<span
     2502class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    26742503
    26752504<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    26772506class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26782507color:windowtext;text-decoration:none;text-underline:none'><span
    2679 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2680 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2681 style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
     2508style='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:
     2510normal'><span style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span
    26822511style='mso-fareast-font-family:"Times New Roman"'> – This is the weight for a
    26832512penalty function applied during a Pawley refinement on resulting negative
    2684 intensities. Use with caution; initially try very small values (e.g. .01). A
    2685 value of zero means no penalty is applied.<span class=MsoHyperlink><span
    2686 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     2513intensities. Use with caution; initially try very small values (<span
     2514class=GramE>e.g.</span> .01). A value of zero means no penalty is applied.<span
     2515class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     2516text-underline:none'><o:p></o:p></span></span></span></p>
    26872517
    26882518<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    26902520class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    26912521color:windowtext;text-decoration:none;text-underline:none'><span
    2692 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2693 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
    2694 "Times New Roman"'>Fourier map controls are shown next on the General page. A
    2695 completed Rietveld or Pawley refinement is required before a Fourier map can be
    2696 computed. Select the desired type of map, the source of the reflection set and
    2697 the map resolution desired. The peak cutoff is defined as a percentage of the
    2698 maximum and defines the lowest level considered in the peak search.<span
    2699 class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
     2522style='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
     2524style='mso-fareast-font-family:"Times New Roman"'>Fourier map controls are
     2525shown next on the General page. A completed Rietveld or Pawley refinement is
     2526required before a Fourier map can be computed. Select the desired type of map,
     2527the source of the reflection set and the map resolution desired. The peak
     2528cutoff is defined as a percentage of the maximum and defines the lowest level
     2529considered in the peak search.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
    27002530
    27012531<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    27032533class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    27042534color:windowtext;text-decoration:none;text-underline:none'><span
    2705 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2706 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
    2707 "Times New Roman"'>Charge flip controls are below the Fourier map controls.<span
    2708 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    2709 text-underline:none'><o:p></o:p></span></span></span></p>
     2535style='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
     2537style='mso-fareast-font-family:"Times New Roman"'>Charge flip controls are
     2538below the Fourier map controls.<span class=MsoHyperlink><span style='color:
     2539windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    27102540
    27112541<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    27132543class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    27142544color:windowtext;text-decoration:none;text-underline:none'><span
    2715 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2716 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2717 style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span
    2718 style='mso-fareast-font-family:"Times New Roman"'> – This is the source of
    2719 structure factors to be used in a charge flip calculation. These may be either
    2720 a single crystal data set, or structure factors extracted from a powder pattern
    2721 via a Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span
    2722 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     2545style='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:
     2547normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection set
     2548from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – This
     2549is the source of structure factors to be used in a charge flip calculation.
     2550These may be either a single crystal data set, or structure factors extracted
     2551from a powder pattern via a Pawley refinement or a Rietveld refinement.<span
     2552class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     2553text-underline:none'><o:p></o:p></span></span></span></p>
    27232554
    27242555<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    27262557class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    27272558color:windowtext;text-decoration:none;text-underline:none'><span
    2728 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2729 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2730 style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span
    2731 style='mso-fareast-font-family:"Times New Roman"'>– This is an element form
    2732 factor chosen to normalize the structure factors before charge flipping. <b
    2733 style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from
    2734 the lower right of the Periodic Table display shown when this is selected.<span
    2735 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    2736 text-underline:none'><o:p></o:p></span></span></span></p>
     2559style='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:
     2561normal'><span style='mso-fareast-font-family:"Times New Roman"'>Normalizing
     2562element </span></b><span style='mso-fareast-font-family:"Times New Roman"'>–
     2563This is an element form factor chosen to normalize the structure factors before
     2564charge flipping. <b style='mso-bidi-font-weight:normal'>None</b> (the default)
     2565can be selected from the lower right of the Periodic Table display shown when
     2566this is selected.<span class=MsoHyperlink><span style='color:windowtext;
     2567text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    27372568
    27382569<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    27402571class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    27412572color:windowtext;text-decoration:none;text-underline:none'><span
    2742 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2743 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2744 style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span
     2573style='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:
     2575normal'><span style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span
    27452576style='mso-fareast-font-family:"Times New Roman"'>– This is the resolution of
    27462577the charge flip map; default is 0.5A. The set of reflections is expanded to a
     
    27522583auto;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
    27532584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    2754 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2755 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Factor</span></b><span
    2756 style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on
    2757 the density map, all densities below this are charge flipped.</span></p>
     2585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2586dir=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
     2589below this are charge flipped.</span></p>
    27582590
    27592591<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    27602592auto;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
    27612593style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    2762 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2763 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>k-Max</span></b><span
    2764 style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold
    2765 on the density may; all densities above this are charge flipped. In this way
    2766 the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom
    2767 problems and larger for heavy atom ones.<o:p></o:p></span></p>
     2594style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2595dir=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
     2598charge flipped. In this way the “uranium solution” problem is avoided. Use
     2599k-Max = 10-12 for equal atom problems and larger for heavy atom ones.<o:p></o:p></span></p>
    27682600
    27692601<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    27702602auto;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
    27712603style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    2772 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2773 style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated
    2774 Annealing controls are at the bottom of the window. (Future capability &amp;
    2775 under development).<o:p></o:p></span></p>
     2604style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2605dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>Monte
     2606Carlo/Simulated Annealing controls are at the bottom of the window. (Future
     2607capability &amp; under development).<o:p></o:p></span></p>
    27762608
    27772609<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    27782610auto;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
    27792611style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    2780 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2781 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
    2782 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    2783 This is the source of structure factors to be used in a charge flip
    2784 calculation. These may be either a single crystal data set, or structure
    2785 factors extracted from a powder pattern via a Pawley refinement or a Rietveld
    2786 refinement.<o:p></o:p></span></p>
     2612style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2613dir=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
     2616charge flip calculation. These may be either a single crystal data set, or
     2617structure factors extracted from a powder pattern via a Pawley refinement or a
     2618Rietveld refinement.<o:p></o:p></span></p>
    27872619
    27882620<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    27902622class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    27912623color:windowtext;text-decoration:none;text-underline:none'><span
    2792 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2793 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    2794 style='mso-fareast-font-family:"Times New Roman"'>d-min </span></b><span
     2624style='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:
     2626normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min </span></b><span
    27952627style='mso-fareast-font-family:"Times New Roman"'>- This restricts the set of
    27962628reflections to be used in the MC/SA run.</span><span class=MsoHyperlink><span
     
    28002632auto;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
    28012633style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2802 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2803 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     2634style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2635dir=LTR></span><span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
    28042636style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    28052637none;text-underline:none'>MC/SA algorithm</span></b></span><span
     
    28122644class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    28132645color:windowtext;text-decoration:none;text-underline:none'><span
    2814 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2815 </span></span></span></span><![endif]><span class=MsoHyperlink><b
    2816 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
    2817 color:windowtext;text-decoration:none;text-underline:none'>Annealing schedule</span></b></span><span
     2646style='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
     2648class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     2649style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     2650none;text-underline:none'>Annealing schedule</span></b></span><span
    28182651class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    28192652color:windowtext;text-decoration:none;text-underline:none'> – This selects the
     
    28252658class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    28262659color:windowtext;text-decoration:none;text-underline:none'><span
    2827 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2828 </span></span></span></span><![endif]><span class=MsoHyperlink><b
    2829 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman";
    2830 color:windowtext;text-decoration:none;text-underline:none'>A-jump &amp; B-jump</span></b></span><span
     2660style='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
     2662class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span
     2663style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
     2664none;text-underline:none'>A-jump &amp; B-jump</span></b></span><span
    28312665class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    2832 color:windowtext;text-decoration:none;text-underline:none'> – If the “Tremayne”
    2833 algorithm is chosen these determine the jump components for each trial.<o:p></o:p></span></span></p>
     2666color:windowtext;text-decoration:none;text-underline:none'> – If the “<span
     2667class=SpellE>Tremayne</span>” algorithm is chosen these determine the jump
     2668components for each trial.<o:p></o:p></span></span></p>
    28342669
    28352670<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
     
    28452680point in the structure does not contain a center of symmetry. Origin 1 places
    28462681the origin at the highest symmetry setting while Origin 2 places the origin at
    2847 a center of symmetry (creating a -x,-y,-z symmetry operator, which means that
    2848 reflection phases can only be 0 or π.) GSAS-II requires use of the Origin 2
    2849 settings because computations are much faster and simpler without complex
    2850 structure factors. Alas, the literature contains a number of structures
    2851 reported in Origin 1, where the origin choice may not be clearly communicated.
    2852 (The CIF standard does not require that origin choice be indicated.) When a
    2853 structure is imported that uses any of the space groups where an origin choice
    2854 is possible, a message is shown in GSAS-II notifying the user that they must
    2855 confirm that the origin choice is correct. <o:p></o:p></span></p>
     2682a center of symmetry (creating a -<span class=GramE>x,-</span>y,-z symmetry
     2683operator, which means that reflection phases can only be 0 or π.) GSAS-II
     2684requires use of the Origin 2 settings because computations are much faster and
     2685simpler without complex structure factors. Alas, the literature contains <span
     2686class=GramE>a number of</span> structures reported in Origin 1, where the
     2687origin choice may not be clearly communicated. (The CIF standard does not
     2688require that origin choice be indicated.) When a structure is imported that
     2689uses any of the space groups where an origin choice is possible, a message is
     2690shown in GSAS-II notifying the user that they must confirm that the origin
     2691choice is correct. <o:p></o:p></span></p>
    28562692
    28572693<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
     
    28812717 <tr style='mso-yfti-irow:2'>
    28822718  <td style='padding:.75pt .75pt .75pt .75pt'>
    2883   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Ti<o:p></o:p></span></p>
     2719  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     2720  "Times New Roman"'>Ti</span></span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    28842721  </td>
    28852722  <td style='padding:.75pt .75pt .75pt .75pt'>
     
    29342771 <tr style='mso-yfti-irow:2'>
    29352772  <td style='padding:.75pt .75pt .75pt .75pt'>
    2936   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Ti<o:p></o:p></span></p>
     2773  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
     2774  "Times New Roman"'>Ti</span></span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    29372775  </td>
    29382776  <td style='padding:.75pt .75pt .75pt .75pt'>
     
    29642802<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
    29652803style='mso-fareast-font-family:"Times New Roman";color:white;mso-color-alt:
    2966 windowtext'>where the origin is shifted by (0,0.25,-0.125). </span><span
    2967 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2804windowtext'>where the origin is shifted by (0,0.</span><span class=GramE><span
     2805style='mso-fareast-font-family:"Times New Roman"'>25,-</span></span><span
     2806style='mso-fareast-font-family:"Times New Roman"'>0.125). <o:p></o:p></span></p>
    29682807
    29692808<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'><!--[if gte vml 1]><v:shape
     
    29792818 <v:imagedata src="gsasII_files/wrong.png"/>
    29802819 <w:wrap type="square" anchory="line"/>
    2981 </v:shape><![endif]--><![if !vml]><img width=322 height=190
     2820</v:shape><![endif]--><![if !vml]><img width=241 height=143
    29822821src="gsasII_files/wrong.png" align=right v:shapes="Picture_x0020_3"><![endif]><span
    29832822style='mso-fareast-font-family:"Times New Roman"'>Since GSAS-II always the
    2984 symmetry operators for Origin 2, if structure is input incorrectly with the
    2985 coordinates set for Origin 1, there are several fairly obvious signs of
    2986 problems: (1) the site symmetries and multiplicities are wrong, often giving an
    2987 incorrect chemical formula, (2) the interatomic distances are incorrect, and
    2988 (3) a plot of the structure is improbable. In this case incorrect
    2989 multiplicities gives rise to a density of 7.9 g/cc, double the correct value.
    2990 Impossible interatomic distances of 1.88Å for Ti-Ti, and 1.39Å for Ti-O are
    2991 seen. The unit cell contents with the wrong space group operators is shown to
    2992 the right. <o:p></o:p></span></p>
     2823symmetry operators for Origin 2, if structure is input incorrectly with the coordinates
     2824set for Origin 1, there are several <span class=GramE>fairly obvious</span>
     2825signs of problems: (1) the site symmetries and multiplicities are wrong, often
     2826giving an incorrect chemical formula, (2) the interatomic distances are
     2827incorrect, and (3) a plot of the structure is improbable. In this case
     2828incorrect multiplicities gives rise to a density of 7.9 g/cc, double the
     2829correct value. Impossible interatomic distances of 1.88Å for <span
     2830class=SpellE><span class=GramE>Ti-Ti</span></span>, and 1.39Å for <span
     2831class=SpellE>Ti</span>-O are seen. The unit cell contents with the wrong space
     2832group operators <span class=GramE>is</span> shown to the right. <o:p></o:p></span></p>
    29932833
    29942834<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
    29952835style='mso-fareast-font-family:"Times New Roman"'>With coordinates that match
    2996 the space group operations, the correct Ti-O distances are 1.92Å and 1.97Å and
    2997 the shortest Ti-Ti distance is 3.0Å. (Note that interatomic distances can be
    2998 computed in GSAS-II using the Phase Atoms tab and the Compute/&quot;Show
    2999 Distances &amp; Angles&quot; menu item.) <o:p></o:p></span></p>
     2836the space group operations, the correct <span class=SpellE>Ti</span>-O
     2837distances are 1.92Å and 1.97Å and the shortest <span class=SpellE>Ti-Ti</span>
     2838distance is 3.0Å. (Note that interatomic distances can be computed in GSAS-II
     2839using the Phase Atoms tab and the Compute/&quot;Show Distances &amp;
     2840Angles&quot; menu item.) <o:p></o:p></span></p>
    30002841
    30012842<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'><!--[if gte vml 1]><v:shape
     
    30112852 <v:imagedata src="gsasII_files/xform.png"/>
    30122853 <w:wrap type="square" anchory="line"/>
    3013 </v:shape><![endif]--><![if !vml]><img width=364 height=453
     2854</v:shape><![endif]--><![if !vml]><img width=273 height=340
    30142855src="gsasII_files/xform.png" align=right v:shapes="Picture_x0020_4"><![endif]><b><span
    30152856style='mso-fareast-font-family:"Times New Roman"'>Transform Origin:</span></b><span
     
    30302871name=Phase-Data></a><a name="_Data"></a><u>Data</u></h4>
    30312872
     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
     2874style='mso-fareast-font-family:"Times New Roman"'>Depending on the setting for
     2875preference variable </span><span class=SpellE><span style='font-family:"Calibri",sans-serif;
     2876mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2877mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SeparateHistPhaseTreeItem</span></span><span
     2878style='mso-fareast-font-family:"Times New Roman"'>, these items may be
     2879displayed connected to data tree item “Hist/Phase” or may appear in the Data
     2880tab 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
     2883style='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
     2886style='mso-fareast-font-family:"Times New Roman"'>Note that GSAS-II has four
     2887types of controls/parameters: <o:p></o:p></span></p>
     2888
     2889<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
     2890text-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
     2891style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     2892Symbol'><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:
     2897auto;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
     2898style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     2899Symbol'><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:
     2904auto;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
     2905style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     2906Symbol'><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
     2909limits</span></p>
     2910
     2911<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2912auto;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
     2913style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     2914Symbol'><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
     2917connected to each phase as well as specifies phase fractions, for powders:
     2918crystallite size, <span class=SpellE>microstrain</span>, preferred orientation,
     2919etc. If there are N used phases and M used histograms, there are N*M sets of Histogram/Phase
     2920controls/parameters.</span></p>
     2921
     2922<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     2923tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 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
    30322925<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
    3033 tab serves several purposes. It is used to link histograms to the selected
    3034 phase and it allows the values and refinement flags to be set for the
    3035 parameters that are defined for each histogram-phase pair, labeled as HAP
    3036 parameters. [Note that some GSAS-II parameters are defined for each phase
    3037 (atomic positions, for example), other parameters are defined for each histogram
    3038 (scale factors and instrumental constants, for example) but the HAP parameters
    3039 have values for each histogram in each phase.] It can also be used to show a
    3040 graphical representation of an HAP parameter set.</p>
    3041 
    3042 <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
    3043 HAP parameters include: the phase fraction; the sample contribution to peak
    3044 broadening: microstrain and crystallite size; a LeBail intensity extraction
    3045 flag; hydrostatic/elastic strain shifts to lattice parameters; corrections to
    3046 peak intensities due to experimental effects (preferred orientation, extinction
    3047 and disordered solvents).</p>
     2926GUI section serves several purposes. It is used to link histograms to the
     2927selected <span class=GramE>phase</span> and it allows the values and refinement
     2928flags to be set for the parameters that are defined for each histogram-phase
     2929pair, including: the phase fraction; the sample contribution to peak
     2930broadening: <span class=SpellE>microstrain</span> and crystallite size; a <span
     2931class=SpellE>LeBail</span> intensity extraction flag; hydrostatic/elastic
     2932strain shifts to lattice parameters; corrections to peak intensities due to
     2933experimental effects (preferred orientation, extinction and disordered
     2934solvents). It can also be used to show a graphical representation of an HAP
     2935parameter 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>
    30482938
    30492939<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
    30502940single crystal data, the only parameters are scale, extinction and disordered
    3051 solvent. There is no Sample Parameters histogram scale factor.</p>
     2941solvent; 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>
    30522944
    30532945<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
     
    30582950style='mso-fareast-font-family:"Times New Roman"'>When the Use flag is
    30592951selected, the currently selected phase is used to compute intensities as a
    3060 contribution to the selected histogram (single-crystal histograms can have only
    3061 one phase; powder histograms can have any number of associated phases). When
    3062 not set, the phase is not present in the selected histogram. <o:p></o:p></span></p>
    3063 
    3064 <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
    3065 style='mso-fareast-font-family:"Times New Roman"'>LeBail extraction </span></b><span
     2952contribution to the selected histogram (single-crystal histograms can be
     2953associated with only one phase; powder histograms can be linked to any number
     2954of phases). When not set, the phase is not present in the selected histogram. It
     2955is also possible to remove the reference to a histogram from a phase with the “Remove
     2956Histogram” 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
     2959class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LeBail</span></b></span><b><span
     2960style='mso-fareast-font-family:"Times New Roman"'> extraction </span></b><span
    30662961style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    30672962
    30682963<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
    30692964style='mso-fareast-font-family:"Times New Roman"'>When this is selected,
    3070 intensities are set to values that are best-fit using the LeBail intensity
    3071 determination method rather than are computed from the atomic information for
    3072 the phase. Cycling this setting will reset LeBail extracted intensities to
     2965intensities are set to values that are <span class=GramE>best-fit</span> using
     2966the <span class=SpellE>LeBail</span> intensity determination method, rather
     2967than are computed from the atomic information for the phase. Cycling this
     2968setting will reset <span class=SpellE>LeBail</span> extracted intensities to
    30732969their default (F<sup>2</sup> = 100).<o:p></o:p></span></p>
    30742970
     
    30782974
    30792975<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
    3080 style='mso-fareast-font-family:"Times New Roman"'>used in powder histograms: a
     2976style='mso-fareast-font-family:"Times New Roman"'>Used in powder histograms: a
    30812977multiplier that determines the relative amount of the selected phase to a
    30822978histogram. Note that when the histogram scale factor is varied, these values
     
    30902986
    30912987<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
    3092 style='mso-fareast-font-family:"Times New Roman"'>used for single crystal data:
    3093 relates F<sup>2</sup><sub>obs</sub> to F<sup>2</sup><sub>calc</sub>.<o:p></o:p></span></p>
     2988style='mso-fareast-font-family:"Times New Roman"'>Used for single crystal data
     2989only: relates F<sup>2</sup><sub>obs</sub> to F<sup>2</sup><sub>calc</sub>.<o:p></o:p></span></p>
    30942990
    30952991<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
     
    30982994
    30992995<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
    3100 style='mso-fareast-font-family:"Times New Roman"'>is computed from size
     2996style='mso-fareast-font-family:"Times New Roman"'>Is computed from size
    31012997factor(s) in microns (10<sup>-6</sup> m), with the Scherrer constant assumed as
    31022998unity. Sizes can be computed in three ways: isotropic, uniaxial and
    3103 ellipsoidal. In isotropic broadening, crystallites are assumed to average as
    3104 uniform in all directions and a single size value is supplied; with uniaxial
    3105 broadening, a preferred direction (as a crystallographic axis, such as 0,0,1 is
    3106 supplied) -- note that for most crystal systems only one axis makes sense --
    3107 and two size parameters are defined, one for along the axis and one for in the
    3108 perpendicular plane; with ellipsoidal, six terms are used to define a
    3109 broadening tensor that has arbitrary orientation -- this model may require
    3110 constraints and is seldomly needed. Note that size broadening is usually
    3111 Lorentzian, which corresponds to a LGmix value of 1.0; if this value is between
    3112 0. and 1., both Gaussian and Lorentz size broadening is modeled and a value of
    3113 0.0 is pure Gaussian. Values less than 0. or greater than 1. make no physical
    3114 sense. <o:p></o:p></span></p>
    3115 
    3116 <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
    3117 style='mso-fareast-font-family:"Times New Roman"'>Microstrain peak broadening </span></b><span
     2999ellipsoidal. <o:p></o:p></span></p>
     3000
     3001<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
     3002text-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
     3003style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3004Symbol'><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
     3007as 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:
     3011auto;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
     3012style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3013Symbol'><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
     3016crystallographic axis, such as 0,0,1 is supplied) -- note that for most crystal
     3017systems only one axis makes sense -- and two size parameters are defined, one for
     3018along 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;
     3022text-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
     3023style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3024Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
     3025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3026dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>With
     3027ellipsoidal, six terms are used to define a broadening tensor that has
     3028arbitrary orientation -- this model may require constraints and is seldomly
     3029needed.<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
     3032class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LGmix</span></b></span><span
     3033style='mso-fareast-font-family:"Times New Roman"'>: Note that size broadening
     3034is usually Lorentzian, which corresponds to a <span class=SpellE>LGmix</span>
     3035value of 1.0; if this value is between 0. and 1., both Gaussian and Lorentz
     3036size broadening is modeled and a value of 0.0 is pure Gaussian. Values less
     3037than 0. or greater than 1. make no physical sense. <o:p></o:p></span></p>
     3038
     3039<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
     3040class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>Microstrain</span></b></span><b><span
     3041style='mso-fareast-font-family:"Times New Roman"'> peak broadening </span></b><span
    31183042style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    31193043
    31203044<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
    31213045style='mso-fareast-font-family:"Times New Roman"'>is computed as unitless
    3122 fraction of Δd/d (or equivalently ΔQ/Q) times 10<sup>6</sup>. Microstrain can
    3123 be computed in three ways: isotropic, uniaxial and generalized. In isotropic
    3124 broadening, microstrain broadening assumed to be the same in all
    3125 crystallographic directions and a single value is supplied; with uniaxial
    3126 broadening, a preferred direction (as a crystallographic axis, such as 0,0,1)
    3127 is supplied -- note that for most crystal systems only one axis makes sense --
    3128 and two microstrain parameters are defined, one for along the axis and one for
    3129 in the perpendicular plane; with generalized, the Nicole Popa/Peter Stephens
    3130 second-order expansion model is used and the number of terms will depend on the
    3131 crystal system. It is typically possible to refine all terms when significant
    3132 anisotropic strain broadening is present. Note that microstrain broadening is
    3133 usually Lorentzian, which corresponds to a LGmix value of 1.0; if this value is
     3046fraction of <span class=SpellE>Δd</span>/d (or equivalently ΔQ/Q) times 10<sup>6</sup>.
     3047<span class=SpellE>Microstrain</span> can be computed in three ways: isotropic,
     3048uniaxial and generalized. <o:p></o:p></span></p>
     3049
     3050<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
     3051text-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
     3052style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3053Symbol'><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>
     3056broadening assumed to be the same in all crystallographic directions and a
     3057single 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:
     3060auto;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
     3061style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3062Symbol'><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
     3065crystallographic axis, such as 0,0,1) is supplied -- note that for most crystal
     3066systems only one axis makes sense -- and two <span class=SpellE>microstrain</span>
     3067parameters 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;
     3071text-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
     3072style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
     3073Symbol'><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
     3076second-order expansion model is <span class=GramE>used</span> and the number of
     3077terms will depend on the crystal system. It is typically possible to refine all
     3078terms 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
     3081class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>LGmix</span></b></span><span
     3082style='mso-fareast-font-family:"Times New Roman"'>: Note that <span
     3083class=SpellE>microstrain</span> broadening is usually Lorentzian, which
     3084corresponds to a <span class=SpellE>LGmix</span> value of 1.0; if this value is
    31343085between 0. and 1., both Gaussian and Lorentz broadening is modeled and a value
    31353086of 0.0 is pure Gaussian. Values less than 0. or greater than 1. make no
     
    31503101X-ray/CW-neutron refinement of PbSO4 tutorial</a>. <o:p></o:p></span></p>
    31513102
    3152 <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'><a
    3153 name="Phase-Preferred_orientation"><b><span style='mso-fareast-font-family:
    3154 "Times New Roman"'>Preferred orientation</span></b></a><span style='mso-bookmark:
    3155 Phase-Preferred_orientation'></span><a name="Preferred_orientation"></a><span
     3103<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
     3104style='mso-fareast-font-family:"Times New Roman"'>Preferred orientation</span></b><a
     3105name="Phase-Preferred_orientation"></a><a name="Preferred_orientation"></a><span
    31563106style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p>
    31573107
    31583108<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
    3159 style='mso-fareast-font-family:"Times New Roman"'>is treated in one of two
    3160 ways. Intensity corrections can be added to the model here or a full texture
    3161 model is possible with the &quot;<u><span style='color:blue'><a href="#Texture">Texture</a></span></u>&quot;
     3109style='mso-fareast-font-family:"Times New Roman"'>is treated in one of two ways.
     3110Intensity corrections can be added to the model here or a full texture model is
     3111possible with the &quot;<u><span style='color:blue'><a href="#Texture">Texture</a></span></u>&quot;
    31623112tab (which usually requires multiple histograms at different sample or detector
    3163 settings). The approaches available here are March-Dollase, which requires a
    3164 definition of a unique axis (in crystallographic coordinates) and the relative
    3165 amount of excess or depletion of crystallites in that direction; or Spherical
    3166 Harmonics, where the selection of an order determines the shape of the
    3167 probability surface (which is always constrained to match the symmetry of the
    3168 crystal system). <o:p></o:p></span></p>
     3113settings). The approaches available here are March-<span class=SpellE>Dollase</span>,
     3114which requires a definition of a unique axis (in crystallographic coordinates)
     3115and the relative amount of excess or depletion of crystallites in that
     3116direction; or Spherical Harmonics, where the selection of an order determines the
     3117shape of the probability surface (which is always constrained to match the
     3118symmetry of the crystal system). <o:p></o:p></span></p>
    31693119
    31703120<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
     
    31733123
    31743124<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
    3175 style='mso-fareast-font-family:"Times New Roman"'>can occur when crystals/crystallites
    3176 have minimal mosaic character, which results in lowering of diffraction
    3177 intensities for the most intense reflections. This is not commonly seen in CW powder
    3178 diffraction, but can be more apparent in neutron TOF data. For single crystal
    3179 data the extinction model is more complex allowing for primary and two types of
    3180 secondary extinction.<o:p></o:p></span></p>
     3125style='mso-fareast-font-family:"Times New Roman"'>can occur when
     3126crystals/crystallites have minimal mosaic character, which results in lowering
     3127of diffraction intensities for the most intense reflections. This is not
     3128commonly seen in CW powder <span class=GramE>diffraction, but</span> can be
     3129more apparent in neutron TOF data. For single crystal data the extinction model
     3130is more complex allowing for primary and two types of secondary extinction.<o:p></o:p></span></p>
    31813131
    31823132<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
    3183 style='mso-fareast-font-family:"Times New Roman"'>Disordered solvent – Babinet A
    3184 &amp; B</span></b><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     3133style='mso-fareast-font-family:"Times New Roman"'>Disordered solvent – <span
     3134class=SpellE>Babinet</span> A &amp; B</span></b><span style='mso-fareast-font-family:
     3135"Times New Roman"'><o:p></o:p></span></p>
    31853136
    31863137<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
    3187 style='mso-fareast-font-family:"Times New Roman"'>This correction, using the
    3188 Babinet model, is typically used to treat scattering from solvent that is not
    3189 well-ordered in protein structures. It probably makes no sense in most any
    3190 other application. <o:p></o:p></span></p>
     3138style='mso-fareast-font-family:"Times New Roman"'>This correction, using the <span
     3139class=SpellE>Babinet</span> model, is typically used to treat scattering from
     3140solvent that is not well-ordered in protein structures. It probably makes no
     3141sense in most any other application. <o:p></o:p></span></p>
    31913142
    31923143<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
     
    32043155
    32053156<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3206 margin-left:.5in;text-indent:-.25in;mso-list:l17 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
     3157margin-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
    32073158style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3208 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3209 style='mso-fareast-font-family:"Times New Roman"'>In this tab, menu items allow
    3210 copying values or refinement flags to histograms/phases and selection of which
    3211 histograms are used in the current phase. <o:p></o:p></span></p>
     3159style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3160dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>In this
     3161tab, menu items allow copying values or refinement flags to histograms/phases
     3162and selection of which histograms are used in the current phase. <o:p></o:p></span></p>
    32123163
    32133164<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    3214 margin-left:.5in;text-indent:-.25in;mso-list:l17 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
     3165margin-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
    32153166style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3216 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3217 style='mso-fareast-font-family:"Times New Roman"'>The plot selection items
    3218 allow for three dimensional representations of the microstrain or crystallite
    3219 size distributions (which are spheres for isotropic treatments); preferred
    3220 orientation can be plotted as a Psi scan (a plot of relative crystallite
    3221 abundance for a particular reflection as a function of azimuthal angle) or as
    3222 an inverse pole figure (which shows in a stereographic projection the
    3223 probability distribution for different reciprocal lattice directions for a
    3224 particular sample orientation). <o:p></o:p></span></p>
     3167style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3168dir=LTR></span><span style='mso-fareast-font-family:"Times New Roman"'>The plot
     3169selection items allow for three dimensional representations of the <span
     3170class=SpellE>microstrain</span> or crystallite size distributions (which are
     3171spheres for isotropic treatments); preferred orientation can be plotted as a
     3172Psi scan (a plot of relative crystallite abundance for a particular reflection
     3173as a function of azimuthal angle) or as an inverse pole figure (which shows in
     3174a stereographic projection the probability distribution for different
     3175reciprocal lattice directions for a particular sample orientation). <o:p></o:p></span></p>
    32253176
    32263177<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
     
    32303181
    32313182<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
    3232 is the table of parameters for the atoms in this crystal structure model. The menu
    3233 controls allow manipulation of the values, refinement flags as well as initiate
    3234 calculations of geometrical values (distances &amp; angles) among the atoms.</p>
     3183is the table of parameters for the atoms in this crystal structure model. The
     3184menu controls allow manipulation of the values, refinement flags as well as
     3185initiate calculations of geometrical values (distances &amp; angles) among the
     3186atoms.</p>
    32353187
    32363188<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
     
    32403192
    32413193<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3242 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
     3194text-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
    32433195style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3244 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>1.
    3245 Atom selection from table - These are controlled by the mouse and the Shift/Ctrl/Alt
    3246 keys. Note that for most purposes (one exception is atom reordering which
    3247 requires an Alt-Left-click on the rows), selection of any cell for an atom will
    3248 work equivalently with selection of the entire row. Upon selection the atoms
    3249 will turn green in the structure drawing:</p>
    3250 
    3251 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3252 auto;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
     3196style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3197dir=LTR></span>1. Atom selection from table - These are controlled by the mouse
     3198and the Shift/Ctrl/Alt keys. Note that for most purposes (one exception is atom
     3199reordering which requires an Alt-Left-click on the rows), selection of any cell
     3200for an atom will work equivalently with selection of the entire row. Upon
     3201selection the atoms will turn green in the structure drawing:</p>
     3202
     3203<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3204auto;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
    32533205class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32543206color:windowtext;text-decoration:none;text-underline:none'><span
    3255 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3256 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3257 style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span
    3258 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    3259 the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    3260 none;text-underline:none'><o:p></o:p></span></span></span></p>
    3261 
    3262 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3263 auto;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
     3207style='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:
     3209normal'><span style='mso-fareast-font-family:"Times New Roman"'>Left Mouse
     3210Button (LMB)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     3211– on a row number selects the atom.<span class=MsoHyperlink><span
     3212style='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:
     3215auto;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
    32643216class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32653217color:windowtext;text-decoration:none;text-underline:none'><span
    3266 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3267 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3268 style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
    3269 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    3270 all atoms from last selection to the selected row (or top is none previously
     3218style='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:
     3220normal'><span style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span
     3221style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects all
     3222atoms from last selection to the selected row (or top is none previously
    32713223selected).<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
    32723224none;text-underline:none'><o:p></o:p></span></span></span></p>
    32733225
    32743226<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3275 auto;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
     3227auto;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
    32763228class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32773229color:windowtext;text-decoration:none;text-underline:none'><span
    3278 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3279 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3280 style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
     3230style='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:
     3232normal'><span style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
    32813233style='mso-fareast-font-family:"Times New Roman"'> – on a row number
    32823234selects/deselects the atom.<span class=MsoHyperlink><span style='color:windowtext;
     
    32843236
    32853237<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3286 auto;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
     3238auto;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
    32873239class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    32883240color:windowtext;text-decoration:none;text-underline:none'><span
    3289 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3290 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3291 style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
     3241style='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:
     3243normal'><span style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span
    32923244style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects
    3293 that atom for moving; the status line at bottom of window will show name of
    3294 atom selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
     3245that atom for moving; the status line at bottom of window will show name of atom
     3246selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to
    32953247select a target row for this atom; insertion will be before this row and the
    3296 table will be updated to show the change. NB: the <b style='mso-bidi-font-weight:
    3297 normal'>Draw Atoms</b> list is not updated by this change.<span
    3298 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
    3299 text-underline:none'><o:p></o:p></span></span></span></p>
     3248table will be updated to show the change. NB: <span class=GramE>the</span> <b
     3249style='mso-bidi-font-weight:normal'>Draw Atoms</b> list is not updated by this
     3250change.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     3251none;text-underline:none'><o:p></o:p></span></span></span></p>
    33003252
    33013253<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3302 auto;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
     3254auto;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
    33033255class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33043256color:windowtext;text-decoration:none;text-underline:none'><span
    3305 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3306 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    3307 left click a Type column heading</b>: a dialog box is shown that allows you to
    3308 select all atoms with that type. <span class=MsoHyperlink><span
     3257style='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:
     3259normal'>Double left click a Type column heading</b>: a dialog box is shown that
     3260allows you to select all atoms with that type. <span class=MsoHyperlink><span
    33093261style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
    33103262none;text-underline:none'><o:p></o:p></span></span></p>
    33113263
    33123264<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3313 auto;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
     3265auto;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
    33143266class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33153267color:windowtext;text-decoration:none;text-underline:none'><span
    3316 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3317 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
    3318 click a refine or I/A column heading</b><span style='mso-fareast-font-family:
     3268style='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:
     3270normal'>Double click a refine or I/A column heading</b><span style='mso-fareast-font-family:
    33193271"Times New Roman"'>: a dialog box will be shown with choices to be applied to
    33203272every atom in the list.<span class=MsoHyperlink><span style='color:windowtext;
     
    33223274
    33233275<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3324 auto;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
     3276auto;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
    33253277class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33263278color:windowtext;text-decoration:none;text-underline:none'><span
    3327 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3328 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3329 style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span
    3330 style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by
    3331 the mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b
    3332 style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b style='mso-bidi-font-weight:
    3333 normal'>Ctrl</b> allow selection of multiple cells but no use is made of them).
    3334 An individual data item can be cut/pasted anywhere including from/to another
    3335 document. Bad entries are rejected. If any entry is changed, press <b
    3336 style='mso-bidi-font-weight:normal'>Enter</b> key or select another atom entry
    3337 to apply the change.<span class=MsoHyperlink><span style='color:windowtext;
    3338 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    3339 
    3340 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3341 auto;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
     3279style='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:
     3281normal'><span style='mso-fareast-font-family:"Times New Roman"'>Atom data item
     3282editing 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>
     3284ignored, <b style='mso-bidi-font-weight:normal'>Shift</b> &amp; <b
     3285style='mso-bidi-font-weight:normal'>Ctrl</b> allow selection of multiple <span
     3286class=GramE>cells</span> but no use is made of them). An individual data item
     3287can be cut/pasted anywhere including from/to another document. Bad entries are
     3288rejected. If any entry is changed, press <b style='mso-bidi-font-weight:normal'>Enter</b>
     3289key or select another atom entry to apply the change.<span class=MsoHyperlink><span
     3290style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     3291
     3292<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3293auto;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
    33423294class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33433295color:windowtext;text-decoration:none;text-underline:none'><span
    3344 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3345 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3346 style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
     3296style='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:
     3298normal'><span style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span
    33473299style='mso-fareast-font-family:"Times New Roman"'> – can change to any text
    33483300string. <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
     
    33503302
    33513303<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3352 auto;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
     3304auto;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
    33533305class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33543306color:windowtext;text-decoration:none;text-underline:none'><span
    3355 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3356 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3357 style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
    3358 style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of the
    3359 Periodic Table of the elements; select the element/valence desired; the atom
    3360 will be renamed as well.<span class=MsoHyperlink><span style='color:windowtext;
     3307style='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:
     3309normal'><span style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span
     3310style='mso-fareast-font-family:"Times New Roman"'> – causes a popup display of
     3311the Periodic Table of the elements; select the element/valence desired; the
     3312atom will be renamed as well.<span class=MsoHyperlink><span style='color:windowtext;
    33613313text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    33623314
    33633315<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3364 auto;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
     3316auto;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
    33653317class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33663318color:windowtext;text-decoration:none;text-underline:none'><span
    3367 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3368 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3369 style='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span
     3319style='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:
     3321normal'><span style='mso-fareast-font-family:"Times New Roman"'>refine</span></b><span
    33703322style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of
    33713323allowed refinement flag choices to be shown; select one (top entry is blank for
     
    33743326
    33753327<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3376 auto;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
     3328auto;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
    33773329class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33783330color:windowtext;text-decoration:none;text-underline:none'><span
    3379 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3380 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3381 style='mso-fareast-font-family:"Times New Roman"'>x,y,z</span></b><span
     3331style='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
     3333class=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
     3335style='mso-fareast-font-family:"Times New Roman"'>,z</span></b></span><span
    33823336style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate.
    3383 Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
    3384 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    3385 
    3386 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3387 auto;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
     3337Fractions (<span class=GramE>e.g.</span> 1/3, 1/4) are allowed.<span
     3338class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
     3339text-underline:none'><o:p></o:p></span></span></span></p>
     3340
     3341<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3342auto;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
    33883343class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    33893344color:windowtext;text-decoration:none;text-underline:none'><span
    3390 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3391 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3392 style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso,Uij</span></b><span
    3393 style='mso-fareast-font-family:"Times New Roman"'> – change these values; fractions
    3394 (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span style='color:windowtext;
    3395 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    3396 
    3397 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3398 auto;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
     3345style='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
     3347class=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:
     3349normal'><span style='mso-fareast-font-family:"Times New Roman"'>,Uij</span></b></span><span
     3350style='mso-fareast-font-family:"Times New Roman"'> – change these values;
     3351fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span
     3352style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     3353
     3354<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3355auto;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
    33993356class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman";
    34003357color:windowtext;text-decoration:none;text-underline:none'><span
    3401 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3402 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
    3403 style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
     3358style='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:
     3360normal'><span style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span
    34043361style='mso-fareast-font-family:"Times New Roman"'> – select one of <b
    3405 style='mso-bidi-font-weight:normal'>I</b>(sotropic) or <b style='mso-bidi-font-weight:
    3406 normal'>A</b>(nisotropic); the <b style='mso-bidi-font-weight:normal'>Uiso/Uij</b>
    3407 entries will change appropriately. <span class=MsoHyperlink><span
    3408 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
     3362style='mso-bidi-font-weight:normal'>I</b>(<span class=SpellE>sotropic</span>)
     3363or <b style='mso-bidi-font-weight:normal'>A</b>(<span class=SpellE>nisotropic</span>);
     3364the <span class=SpellE><b style='mso-bidi-font-weight:normal'>Uiso</b></span><b
     3365style='mso-bidi-font-weight:normal'>/<span class=SpellE>Uij</span></b> entries
     3366will change appropriately. <span class=MsoHyperlink><span style='color:windowtext;
     3367text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
    34093368
    34103369<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3411 auto;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
     3370auto;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
    34123371style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3413 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    3414 ‘<b style='mso-bidi-font-weight:normal'>Edit Atoms’ - </b>The edit menu shows
    3415 operations that can be performed on your selected atoms. You must select one or
    3416 more atoms before using many of the menu items.</p>
    3417 
    3418 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3419 auto;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
     3372style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3373dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit Atoms’ - </b>The
     3374edit menu shows operations that can be performed on your selected atoms. You
     3375must 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:
     3378auto;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
    34203379style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3421 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>On
    3422 selected atoms …</b> - </p>
     3380style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3381dir=LTR></span><b>On selected atoms …</b> - </p>
    34233382
    34243383<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3425 auto;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
     3384auto;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
    34263385style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3427 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3428 style='mso-bidi-font-weight:normal'>Refine selected </b>– A popup dialog box
    3429 appears; select refinement flags to apply to all selected atoms.<o:p></o:p></p>
     3386style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3387dir=LTR></span><b style='mso-bidi-font-weight:normal'>Refine selected </b>– A
     3388popup dialog box appears; select refinement flags to apply to all selected
     3389atoms.</p>
    34303390
    34313391<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3432 auto;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
     3392auto;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
    34333393style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3434 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3435 style='mso-bidi-font-weight:normal'>Modify parameters</b> – A popup dialog box
    3436 appears with a list of atom parameter names; select one to apply to all selected
    3437 atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected
    3438 atoms according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup>
    3439 atom in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will
    3440 give periodic table popup; selected element valence will be used for all
    3441 selected atoms and atoms names will be changed. <b style='mso-bidi-font-weight:
    3442 normal'>I/A</b> will give popup with choices to be used for all selected atoms.
    3443 <b style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to
    3444 be applied to the parameter for all selected atoms. <b style='mso-bidi-font-weight:
    3445 normal'>Uiso</b> and <b style='mso-bidi-font-weight:normal'>frac</b> will give
    3446 popup for new value to be used for all selected atoms. </p>
     3394style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3395dir=LTR></span><b style='mso-bidi-font-weight:normal'>Modify parameters</b> – A
     3396popup dialog box appears with a list of atom parameter names; select one to
     3397apply to all selected atoms. <b style='mso-bidi-font-weight:normal'>Name</b>
     3398will rename selected atoms according to position in table (e.g. <span
     3399class=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
     3401popup; selected element valence will be used for all selected atoms and atoms
     3402names will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b> will give
     3403popup with choices to be used for all selected atoms. <span class=SpellE><span
     3404class=GramE><b style='mso-bidi-font-weight:normal'>x,y</b></span><b
     3405style='mso-bidi-font-weight:normal'>,z</b></span> will give popup for shift to
     3406be applied to the parameter for all selected atoms. <span class=SpellE><b
     3407style='mso-bidi-font-weight:normal'>Uiso</b></span> and <b style='mso-bidi-font-weight:
     3408normal'>frac</b> will give popup for new value to be used for all selected
     3409atoms. </p>
    34473410
    34483411<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3449 auto;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
     3412auto;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
    34503413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3451 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b>Set
    3452 viewpoint</b> – Set the viewpoint to be position of 1st selected atom<o:p></o:p></p>
     3414style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3415dir=LTR></span><b>Set viewpoint</b> – Set the viewpoint to be position of 1st
     3416selected atom</p>
    34533417
    34543418<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3455 auto;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
     3419auto;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
    34563420style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3457 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3458 style='mso-bidi-font-weight:normal'>Move atom to viewpoint </b>– Move a single
    3459 atom to viewpoint in plot.<o:p></o:p></p>
     3421style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3422dir=LTR></span><b style='mso-bidi-font-weight:normal'>Move atom to viewpoint </b>–
     3423Move a single atom to viewpoint in plot.</p>
    34603424
    34613425<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3462 auto;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
     3426auto;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
    34633427style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3464 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3465 style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name=
    3466 Unk) at 0,0,0 before the selected atom, it is also drawn as an H atom in the
    3467 structure plot.</p>
     3428style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3429dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert atom</b> – insert
     3430an H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 before the selected
     3431atom, it is also drawn as an H atom in the structure plot.</p>
    34683432
    34693433<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3470 auto;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
     3434auto;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
    34713435style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3472 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3473 style='mso-bidi-font-weight:normal'>Insert viewpoint</b> – insert an H atom
    3474 (name= Unk) before the selected atom with coordinates matching the location of
    3475 the viewpoint, it is also drawn as an H atom in the structure plot.<o:p></o:p></p>
     3436style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3437dir=LTR></span><b style='mso-bidi-font-weight:normal'>Insert viewpoint</b> –
     3438insert an H atom (name= <span class=SpellE>Unk</span>) before the selected atom
     3439with coordinates matching the location of the viewpoint, it is also drawn as an
     3440H atom in the structure plot.</p>
    34763441
    34773442<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3478 auto;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
     3443auto;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
    34793444style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
    3480 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3481 style='mso-bidi-font-weight:normal'>Calc H atoms </b>– insert H-atoms in
    3482 standard positions based on bonding patterns about selected atoms.<o:p></o:p></p>
     3445style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3446dir=LTR></span><b style='mso-bidi-font-weight:normal'>Calc H atoms </b>– insert
     3447H-atoms in standard positions based on bonding patterns about selected atoms.</p>
    34833448
    34843449<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3485 auto;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
     3450auto;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
    34863451style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
    3487 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3488 style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be
    3489 deleted from the atom list; they should also vanish from the structure drawing.<o:p></o:p></p>
     3452style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3453dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atom</b> –
     3454selected atoms will be deleted from the atom list; they should also vanish from
     3455the structure drawing.</p>
    34903456
    34913457<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3492 auto;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
     3458auto;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
    34933459style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
    3494 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3495 style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box
    3496 appears; select space group operator/unit cell translation to apply to the
    3497 selected atoms. You can optionally force the result to be within the unit cell
    3498 and optionally generate a new set of atom positions. You may also invert a
    3499 noncentrosymmetric structure. NB: many of these operations only make sense if
    3500 all atoms are selected.</p>
     3460style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
     3461dir=LTR></span><b style='mso-bidi-font-weight:normal'>Transform atoms</b> – A
     3462popup dialog box appears; select space group operator/unit cell translation to
     3463apply to the selected atoms. You can optionally force the result to be within
     3464the unit cell and optionally generate a new set of atom positions. You may also
     3465invert a <span class=SpellE>noncentrosymmetric</span> structure. NB: many of
     3466these operations only make sense if all atoms are selected.</p>
    35013467
    35023468<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3503 auto;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
     3469auto;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
    35043470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
    3505 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3506 style='mso-bidi-font-weight:normal'>Select all </b>– Selects all atoms for further
    3507 changes. Atoms in drawing will turn green.</p>
     3471style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><span
     3472dir=LTR></span><b style='mso-bidi-font-weight:normal'>Select all </b>– Selects
     3473all atoms for further changes. Atoms in drawing will turn green.</p>
    35083474
    35093475<p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space:
    3510 auto;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
     3476auto;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
    35113477style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
    3512 style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><b
    3513 style='mso-bidi-font-weight:normal'>Select from list </b>– A popup appears
    3514 allowing selection of atoms for further changes. Selected atoms will turn
    3515 green.</p>
    3516 
    3517 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3518 auto;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
     3478style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><span
     3479dir=LTR></span><b style='mso-bidi-font-weight:normal'>Select from list </b>– A
     3480popup appears allowing selection of atoms for further changes. Selected atoms
     3481will turn green.</p>
     3482
     3483<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3484auto;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
    35193485style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3520 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3521 style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= Unk)
    3522 at 0,0,0 to the end of the atom table, it is also drawn as an H atom in the
    3523 structure plot.</p>
    3524 
    3525 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3526 auto;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
     3486style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3487dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append atom</b> – add an
     3488H atom (name= <span class=SpellE>Unk</span>) at 0,0,0 to the end of the atom
     3489table, 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:
     3492auto;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
    35273493style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3528 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3529 style='mso-bidi-font-weight:normal'>Append viewpoint</b> – add an H atom (name=
    3530 Unk) to the end of the atom table with coordinates matching the location of the
    3531 viewpoint, it is drawn as an H atom in the structure plot.</p>
    3532 
    3533 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3534 auto;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
     3494style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3495dir=LTR></span><b style='mso-bidi-font-weight:normal'>Append viewpoint</b> –
     3496add an H atom (name= <span class=SpellE>Unk</span>) to the end of the atom
     3497table with coordinates matching the location of the viewpoint, it is drawn as
     3498an H atom in the structure plot.</p>
     3499
     3500<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3501auto;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
    35353502style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3536 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3537 style='mso-bidi-font-weight:normal'>Update H atoms </b>– </p>
    3538 
    3539 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3540 auto;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
     3503style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3504dir=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:
     3507auto;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
    35413508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3542 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Assemble
    3543 molecule</b> – move atoms to create single molecule; not appropriate for extended
    3544 structures.</p>
    3545 
    3546 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3547 auto;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
     3509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3510dir=LTR></span><b>Assemble molecule</b> – move atoms to create single <span
     3511class=GramE>molecule;</span> not appropriate for extended structures.</p>
     3512
     3513<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3514auto;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
    35483515style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3549 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3550 </span></span></span><![endif]><b>Collect atoms</b> – move atoms to be closest
    3551 to selected position</p>
    3552 
    3553 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3554 auto;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
     3516style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3517dir=LTR></span><b>Collect atoms</b> – move atoms to be closest to selected
     3518position</p>
     3519
     3520<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3521auto;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
    35553522style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3556 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3557 style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – reload drawing
    3558 atoms from current atom list.</p>
     3523style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3524dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reload draw atoms</b> –
     3525reload drawing atoms from current atom list.</p>
    35593526
    35603527<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3561 auto;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
     3528auto;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
    35623529style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3563 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu<b
    3564 style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p>
    3565 
    3566 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3567 auto;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
     3530style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3531dir=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:
     3534auto;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
    35683535style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3569 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3570 style='mso-bidi-font-weight:normal'>Show Distances &amp; Angles – </b>compute
    3571 distances and angles with esds (if possible) for selected atoms. A popup dialog
    3572 box will appear with distance angle controls. NB: if atoms have been added or
    3573 their type changed, you may need to do a <b style='mso-bidi-font-weight:normal'>Reset</b>
    3574 of this dialog box before proceeding.</p>
    3575 
    3576 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3577 auto;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
     3536style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3537dir=LTR></span><b style='mso-bidi-font-weight:normal'>Show Distances &amp;
     3538Angles – </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
     3540angle controls. NB: if atoms have been added or their type changed, you may
     3541need to do a <b style='mso-bidi-font-weight:normal'>Reset</b> of this dialog
     3542box before proceeding.</p>
     3543
     3544<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3545auto;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
    35783546style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3579 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3580 style='mso-bidi-font-weight:normal'>Save Distances &amp; Angles –</b> same as
    3581 a. but reports result to a file with extension “.disagl”.</p>
    3582 
    3583 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3584 auto;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
     3547style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3548dir=LTR></span><b style='mso-bidi-font-weight:normal'>Save Distances &amp;
     3549Angles –</b> same as a. but reports result to a file with extension <span
     3550class=GramE>“.<span class=SpellE>disagl</span></span>”.</p>
     3551
     3552<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3553auto;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
    35853554style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3586 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Histogram
    3587 bonds and angles</b> – forms histograms of bond lengths &amp; angles about
    3588 selected atoms.</p>
    3589 
    3590 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3591 auto;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
     3555style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3556dir=LTR></span><b>Histogram bonds and angles</b> – forms histograms of bond
     3557lengths &amp; angles about selected atoms.</p>
     3558
     3559<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3560auto;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
    35923561style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3593 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Apportion
    3594 atom frac</b> – after selection of a 2<sup>nd</sup> element; this determines
    3595 from atomic number and neutron scattering length the atom fractions of each
    3596 type for selected atoms and presents results on the console.</p>
    3597 
    3598 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3599 auto;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
     3562style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3563dir=LTR></span><b>Apportion atom frac</b> – after selection of a 2<sup>nd</sup>
     3564element; this determines from atomic number and neutron scattering length the
     3565atom fractions of each type for selected atoms and presents results on the
     3566console.</p>
     3567
     3568<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3569auto;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
    36003570style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3601 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b>Density
    3602 </b>– calculate density</p>
     3571style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3572dir=LTR></span><b>Density </b>– calculate density</p>
    36033573
    36043574<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    3605 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
     3575text-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
    36063576style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3607 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3608 </span></span></span><![endif]><b>ISODISTORT mode values</b> - </p>
     3577style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3578dir=LTR></span><b>ISODISTORT mode values</b> - </p>
    36093579
    36103580<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
     
    36183588
    36193589<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
    3620 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3621 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3622 style='mso-spacerun:yes'>  </span><b>Left drag</b>: Holding down left button
     3590class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3591mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3592"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Left</b></span></span><b><span
     3593style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     3594style='mso-fareast-font-family:"Times New Roman"'>: Holding down left button
    36233595rotates axes around screen x &amp; y <o:p></o:p></span></p>
    36243596
    36253597<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
    3626 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3627 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3628 style='mso-spacerun:yes'>  </span><b>Right drag</b>: Holding down right button
    3629 translates the fractional coordinates assigned to the viewpoint (which is kept
    3630 at the center of the plot). The structure will appear to translate. The viewpoint
    3631 can also be entered directly in the Draw Options. <o:p></o:p></span></p>
     3598class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3599mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3600"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Right</b></span></span><b><span
     3601style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     3602style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button translates
     3603the fractional coordinates assigned to the viewpoint (which is kept at the
     3604center of the plot). The structure will appear to translate. The viewpoint can
     3605also be entered directly in the Draw Options. <o:p></o:p></span></p>
    36323606
    36333607<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
    3634 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3635 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3636 style='mso-spacerun:yes'>  </span><b>Middle drag</b>: Holding down center
    3637 button rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p>
     3608class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3609mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3610"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Middle</b></span></span><b><span
     3611style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     3612style='mso-fareast-font-family:"Times New Roman"'>: Holding down center button
     3613rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p>
    36383614
    36393615<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
    3640 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3641 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3642 style='mso-spacerun:yes'>  </span><b>Wheel</b>: Rotating the scroll wheel:
     3616class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3617mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3618"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Wheel</b></span></span><span
     3619style='mso-fareast-font-family:"Times New Roman"'>: Rotating the scroll wheel:
    36433620changes “camera distance” (zoom in/out) <o:p></o:p></span></p>
    36443621
    36453622<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
    3646 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3647 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3648 style='mso-spacerun:yes'>  </span><b>Shift+Left click</b>: Holding down the
    3649 shift key while clicking on an atom with the left mouse button causes that atom
    3650 to be selected (Shift + a Right click does the same). Any previously selected
    3651 atoms will be reset. If two atoms are overlapped in the current view, then the
     3623class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3624mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3625"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Shift</b></span></span></span><span
     3626class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span
     3627style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span
     3628style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key
     3629while clicking on an atom with the left mouse button causes that atom to be
     3630selected (Shift + a Right click does the same). Any previously selected atoms
     3631will be reset. If two atoms are overlapped in the current view, then the
    36523632top-most atom will usually be selected. Only atoms in the asymmetric unit can
    36533633be selected from the plot in this way. <o:p></o:p></span></p>
    36543634
    36553635<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
    3656 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3657 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3658 style='mso-spacerun:yes'>  </span><b>Shift+Right click</b>: Holding down the
    3659 shift key while clicking on an atom with the right mouse button causes the atom
    3660 to be selected if previously unselected and unselected if previously selected.
    3661 Any previously selected atoms will be continue to be selected so shift-right
    3662 click can be used to add atoms to the selection list. If two atoms are
    3663 overlapped in the current view, then the top-most atom will usually be
    3664 selected. Only atoms in the asymmetric unit can be selected from the plot in
    3665 this way.<o:p></o:p></span></p>
     3636class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3637mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3638"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Shift</b></span></span></span><span
     3639class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span
     3640style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span
     3641style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key
     3642while clicking on an atom with the right mouse button causes the atom to be
     3643selected if previously unselected and unselected if previously selected. Any
     3644previously selected atoms will be <span class=GramE>continue</span> to be
     3645selected so shift-right click can be used to add atoms to the selection list.
     3646If two atoms are overlapped in the current view, then the top-most atom will
     3647usually be selected. Only atoms in the asymmetric unit can be selected from the
     3648plot in this way.<o:p></o:p></span></p>
    36663649
    36673650<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    3668 text-indent:-.25in;mso-list:l6 level1 lfo28;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3651text-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
    36693652style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3670 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3671 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
    3672 ‘n’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select next
    3673 atom in the displayed atom list.<o:p></o:p></span></p>
     3653Symbol'><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"'>:
     3656Select next atom in the displayed atom list.<o:p></o:p></span></p>
    36743657
    36753658<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    3676 auto;text-indent:-.25in;mso-list:l6 level1 lfo28;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3659auto;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
    36773660style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3678 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3679 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
    3680 ‘p’</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: Select the
    3681 previous atom in the displayed atom list.<o:p></o:p></span></p>
     3661Symbol'><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"'>:
     3664Select the previous atom in the displayed atom list.<o:p></o:p></span></p>
    36823665
    36833666<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    3684 text-indent:-.25in;mso-list:l6 level1 lfo28;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3667text-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
    36853668style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3686 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3687 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Key
    3688 ‘c’:</span></b><span style='mso-fareast-font-family:"Times New Roman"'> Set viewpoint
    3689 at unit cell center. Resets n/p selection item to 1<sup>st</sup> atom.<o:p></o:p></span></p>
     3669Symbol'><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>
     3673n/p selection item to 1<sup>st</sup> atom.<o:p></o:p></span></p>
    36903674
    36913675<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
     
    37013685
    37023686<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
    3703 Draw Options window provides access to a number of items that control how the
    3704 structure is displayed. </p>
     3687Draw Options window provides access to <span class=GramE>a number of</span>
     3688items that control how the structure is displayed. </p>
    37053689
    37063690<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
     
    37203704
    37213705<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
    3722 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3723 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3724 style='mso-spacerun:yes'>  </span>Holding down left button (left drag): rotates
    3725 axes around screen x &amp; y <o:p></o:p></span></p>
     3706class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3707mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3708"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     3709style='mso-fareast-font-family:"Times New Roman"'> down left button (left
     3710drag): rotates axes around screen x &amp; y <o:p></o:p></span></p>
    37263711
    37273712<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
    3728 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3729 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3730 style='mso-spacerun:yes'>  </span>Holding down right button (right drag):
    3731 translates the fractional coordinates assigned to the view point (which is kept
    3732 at the center of the plot). Note that the view point coordinates can also be
    3733 entered directly. <o:p></o:p></span></p>
     3713class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3714mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3715"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     3716style='mso-fareast-font-family:"Times New Roman"'> down right button (right
     3717drag): translates the fractional coordinates assigned to the view point (which
     3718is kept at the center of the plot). Note that the <span class=GramE>view point</span>
     3719coordinates can also be entered directly. <o:p></o:p></span></p>
    37343720
    37353721<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
    3736 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3737 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3738 style='mso-spacerun:yes'>  </span>Holding down center button (center drag):
    3739 rotates axes around screen z <o:p></o:p></span></p>
     3722class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3723mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3724"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     3725style='mso-fareast-font-family:"Times New Roman"'> down center button (center
     3726drag): rotates axes around screen z <o:p></o:p></span></p>
    37403727
    37413728<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
    3742 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    3743 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    3744 style='mso-spacerun:yes'>  </span>Rotating the scroll wheel: changes “camera
    3745 position” (zoom in/out) </BL><o:p></o:p></span></p>
     3729class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     3730mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     3731"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Rotating</span></span><span
     3732style='mso-fareast-font-family:"Times New Roman"'> the scroll wheel: changes
     3733“camera position” (zoom in/out) </BL><o:p></o:p></span></p>
    37463734
    37473735<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
     
    37513739<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
    37523740gives a list of the atoms and bonds that are to be rendered as lines, van der
    3753 Waals radii balls, sticks, balls &amp; sticks, ellipsoids &amp; sticks or
    3754 polyhedra. There are two menus for this tab; Edit allows modification of the list
    3755 of atoms to be rendered and Compute gives some options for geometric
    3756 characterization of selected atoms.</p>
     3741Waals radii balls, sticks, balls &amp; sticks, ellipsoids &amp; sticks or <span
     3742class=SpellE>polyhedra</span>. There are two menus for this tab; Edit allows
     3743modification of the list of atoms to be rendered and Compute gives some options
     3744for geometric characterization of selected atoms.</p>
    37573745
    37583746<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
     
    37623750
    37633751<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    3764 text-indent:-.25in;mso-list:l8 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
     3752text-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
    37653753style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    3766 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3767 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select
    3768 individual atoms by a left click of the mouse when pointed at the left most
    3769 column (atom numbers) of the atom display; hold down the Ctrl key to add to
    3770 your selection; a previously selected atom will be deselected; hold down Shift
    3771 key to select from last in list selected to current selection. A selected atom
    3772 will be highlighted (in grey) and the atoms will be shown in green on the plot.
    3773 Selection without the Ctrl key will clear previous selections. A double left
    3774 click in the (empty) upper left box will select or deselect all atoms.</p>
     3754style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3755dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from table</b>:
     3756select individual atoms by a left click of the mouse when pointed at the left
     3757most column (atom numbers) of the atom display; hold down the Ctrl key to add
     3758to your selection; a previously selected atom will be deselected; hold down
     3759Shift key to select from last in list selected to current selection. A selected
     3760atom will be highlighted (in grey) and the atoms will be shown in green on the
     3761plot. Selection without the Ctrl key will clear previous selections. A double
     3762left click in the (empty) upper left box will select or deselect all atoms.</p>
    37753763
    37763764<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3777 auto;text-indent:-.25in;mso-list:l8 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
     3765auto;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
    37783766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    3779 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3780 style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an
    3781 atom by a left click of the mouse while holding down the Shift key and pointed
    3782 at the center of the displayed atom, it will turn green if successful and the
    3783 corresponding entry in the table will be highlighted (in grey); any previous
    3784 selections will be cleared. To add to .your selection use the right mouse
    3785 button (Shift down); if a previously selection is reselected it is removed from
    3786 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of
    3787 atoms that are hiding behind the one you are trying to select, they may be
     3767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3768dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>:
     3769select an atom by a left click of the mouse while holding down the Shift key
     3770and pointed at the center of the displayed atom, it will turn green if
     3771successful and the corresponding entry in the table will be highlighted (in
     3772grey); 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
     3774selection is reselected it is removed from the selection list. <b
     3775style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding
     3776behind the one you are trying to <span class=GramE>select,</span> they may be
    37883777selected inadvertently. You can rotate the structure anytime during the
    37893778selection process.</p>
    37903779
    37913780<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3792 auto;text-indent:-.25in;mso-list:l8 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
     3781auto;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
    37933782style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    3794 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3795 style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op
    3796 column heading</b>: a dialog box is shown that allows you to select all atoms
    3797 with that characteristic. For example, selecting the Type column will show all
    3798 the atom types; your choice will then cause all those atoms to be selected.</p>
     3783style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3784dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a Name,
     3785Type and <span class=SpellE>Sym</span> Op column heading</b>: a dialog box is
     3786shown that allows you to select all atoms with that characteristic. For
     3787example, selecting the Type column will show all the atom types; your choice
     3788will then cause all those atoms to be selected.</p>
    37993789
    38003790<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3801 auto;text-indent:-.25in;mso-list:l8 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
     3791auto;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
    38023792style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    3803 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3804 style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color
    3805 column</b>: a dialog box is shown that allows you to select a rendering option
    3806 for all the atoms. For Color a color choice dialog is displayed that covers the
     3793style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3794dir=LTR></span><b style='mso-bidi-font-weight:normal'>Double left click a
     3795Style, Label or Color column</b>: a dialog box is shown that allows you to
     3796select a rendering option for all the atoms. For Color a color choice dialog is
     3797displayed that covers the entire color spectrum. Choose a color by any of the
     3798means available, press the “Add to Custom Colors”, select that color in the
     3799Custom colors display and then press OK. <b style='mso-bidi-font-weight:normal'>NB</b>:
     3800selecting Color will make all atoms have the same color and for Style “blank”
     3801means the atoms aren’t rendered and thus the plot will not show any atoms or
     3802bonds!</p>
     3803
     3804<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     3805auto;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
     3806style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     3807style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3808dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The
     3809edit menu shows operations that can be performed on your selected atoms. You
     3810must select one or more atoms before using any of the menu items. Most of these
     3811items can also be accessed by selecting one or more atoms and <span
     3812class=GramE>right-clicking</span> the mouse.</p>
     3813
     3814<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3815auto;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
     3816style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
     3817style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3818dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom style</b> – select
     3819the rendering style for the selected atoms</p>
     3820
     3821<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3822auto;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
     3823style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     3824style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3825dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom label</b> – select
     3826the item to be shown as a label for each atom in selection. The choices <span
     3827class=GramE>are:</span> none, type, name or number.</p>
     3828
     3829<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3830auto;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
     3831style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     3832style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3833dir=LTR></span><b style='mso-bidi-font-weight:normal'>Atom color</b> – select
     3834the color for the atom; a color choice dialog is displayed that covers the
    38073835entire color spectrum. Choose a color by any of the means available, press the
    38083836“Add to Custom Colors”, select that color in the Custom colors display and then
    3809 press OK. <b style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will
    3810 make all atoms have the same color and for Style “blank” means the atoms aren’t
    3811 rendered and thus the plot will not show any atoms or bonds!</p>
     3837press OK.</p>
     3838
     3839<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3840auto;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
     3841style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     3842style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3843dir=LTR></span><b style='mso-bidi-font-weight:normal'>Reset atom colors</b> –
     3844return 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:
     3847auto;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
     3848style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
     3849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3850dir=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:
     3853auto;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
     3854style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     3855style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3856dir=LTR></span><span class=GramE><b style='mso-bidi-font-weight:normal'>View
     3857point</b></span> – position the plot view point to the first atom in the
     3858selection.</p>
     3859
     3860<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3861auto;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
     3862style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     3863style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3864dir=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:
     3867auto;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
     3868style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
     3869style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3870dir=LTR></span><b style='mso-bidi-font-weight:normal'>Add atoms</b> – using the
     3871selected atoms, new ones are added to the bottom of the list after applying
     3872your choice of symmetry operator and unit cell translation selected via a
     3873dialog display. Duplicate atom positions are not retained. Any anisotropic
     3874thermal displacement parameters (<span class=SpellE>Uij</span>) will be
     3875transformed as appropriate.</p>
     3876
     3877<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3878auto;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
     3879style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
     3880style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3881dir=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:
     3885auto;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
     3886style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
     3887style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3888dir=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
     3890atoms; they will be changed in place. Any anisotropic thermal displacement
     3891parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
     3892
     3893<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3894auto;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
     3895style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span
     3896style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3897dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> –
     3898using the atoms currently in the draw atom table, find all atoms that belong in
     3899the coordination sphere around the selected atoms via unit cell translations.
     3900NB: symmetry operations are not used in this search.</p>
     3901
     3902<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3903auto;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
     3904style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>l.<span
     3905style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3906dir=LTR></span><b style='mso-bidi-font-weight:normal'>Fill unit cell</b> -
     3907using the atoms currently selected from the draw atom table, find all atoms
     3908that fall inside or on the edge/surface/corners of the unit cell. This
     3909operation is frequently performed before Fill CN-sphere.</p>
     3910
     3911<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3912auto;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
     3913style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>m.<span
     3914style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp; </span></span></span><![endif]><span
     3915dir=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:
     3918auto;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
     3919style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>n.<span
     3920style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3921dir=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:
     3924auto;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
     3925style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>o.<span
     3926style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3927dir=LTR></span><b style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear
     3928the entire draw atom table; it is then refilled from the Atoms table. You
     3929should do this operation after any changes in the Atoms table, <span
     3930class=GramE>e.g.</span> by a structure refinement.</p>
     3931
     3932<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3933auto;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
     3934style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>p.<span
     3935style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3936dir=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:
     3939auto;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
     3940style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>q.<span
     3941style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3942dir=LTR></span><b style='mso-bidi-font-weight:normal'>Load selected atoms </b>-
     3943</p>
    38123944
    38133945<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3814 auto;text-indent:-.25in;mso-list:l8 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
    3815 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    3816 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    3817 ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows
    3818 operations that can be performed on your selected atoms. You must select one or
    3819 more atoms before using any of the menu items. Most of these items can also be
    3820 accessed by selecting one or more atoms and right-clicking the mouse.</p>
    3821 
    3822 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3823 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3946auto;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
     3947style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
     3948style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3949dir=LTR></span>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The
     3950compute menu gives a choice of geometric calculations to be performed with the
     3951selected atoms. You must select the appropriate number of atoms for these to
     3952work 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:
     3955auto;text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    38243956style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3825 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3826 style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style
    3827 for the selected atoms</p>
    3828 
    3829 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3830 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3957style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3958dir=LTR></span><b style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this
     3959calculates distance from <span class=GramE>view point</span> to all selected
     3960draw atoms; result is given on the console window.</p>
     3961
     3962<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     3963auto;text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    38313964style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3832 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3833 style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be
    3834 shown as a label for each atom in selection. The choices are: none, type, name
    3835 or number.</p>
    3836 
    3837 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3838 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     3965style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3966dir=LTR></span><b style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b
     3967style='mso-bidi-font-weight:normal'>Tors. </b>– when 2-4 atoms are selected, a
     3968distance, angle or torsion angle will be found for them. The angles are
     3969computed for the atoms in their selection order. The torsion angle is a <span
     3970class=GramE>right hand</span> angle about the A2-A3 vector for the sequence of
     3971atoms A1-A2-A3-A4. An estimated standard deviation is given for the calculated
     3972value if a current variance-covariance matrix is available. The result is shown
     3973on the console window; it may be cut &amp; pasted to another application (<span
     3974class=GramE>e.g.</span> Microsoft Word).</p>
     3975
     3976<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
     3977text-indent:-.25in;mso-list:l8 level2 lfo10;tab-stops:list 1.0in'><![if !supportLists]><span
    38393978style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3840 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3841 style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the
    3842 atom; a color choice dialog is displayed that covers the entire color spectrum.
    3843 Choose a color by any of the means available, press the “Add to Custom Colors”,
    3844 select that color in the Custom colors display and then press OK.</p>
    3845 
    3846 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3847 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3848 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    3849 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3850 style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom
    3851 color back to their defaults for the selected atoms.</p>
    3852 
    3853 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3854 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3855 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    3856 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3857 style='mso-bidi-font-weight:normal'>Edit atom radii </b>- </p>
    3858 
    3859 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3860 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3861 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    3862 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3863 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View
    3864 point</b> – position the plot view point to the first atom in the selection.</p>
    3865 
    3866 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3867 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3868 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    3869 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3870 style='mso-bidi-font-weight:normal'>Select from list </b>- </p>
    3871 
    3872 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3873 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3874 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    3875 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3876 style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms,
    3877 new ones are added to the bottom of the list after applying your choice of
    3878 symmetry operator and unit cell translation selected via a dialog display.
    3879 Duplicate atom positions are not retained. Any anisotropic thermal displacement
    3880 parameters (Uij) will be transformed as appropriate.</p>
    3881 
    3882 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3883 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3884 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    3885 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3886 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Add
    3887 sphere of atoms </b>- </p>
    3888 
    3889 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3890 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3891 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    3892 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3893 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Transform
    3894 draw atoms</b> – apply a symmetry operator and unit cell translation to the set
    3895 of selected atoms; they will be changed in place. Any anisotropic thermal
    3896 displacement parameters (Uij) will be transformed as appropriate.</p>
    3897 
    3898 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3899 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3900 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span
    3901 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3902 style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms
    3903 currently in the draw atom table, find all atoms that belong in the
    3904 coordination sphere around the selected atoms via unit cell translations. NB:
    3905 symmetry operations are not used in this search.</p>
    3906 
    3907 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3908 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3909 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>l.<span
    3910 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3911 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
    3912 cell</b> - using the atoms currently selected from the draw atom table, find
    3913 all atoms that fall inside or on the edge/surface/corners of the unit cell.
    3914 This operation is frequently performed before Fill CN-sphere.</p>
    3915 
    3916 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3917 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3918 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>m.<span
    3919 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3920 style='mso-bidi-font-weight:normal'>Complete molecule </b>– </p>
    3921 
    3922 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3923 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3924 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>n.<span
    3925 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3926 style='mso-bidi-font-weight:normal'>Create void map </b>- </p>
    3927 
    3928 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3929 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3930 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>o.<span
    3931 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3932 style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw
    3933 atom table; it is then refilled from the Atoms table. You should do this
    3934 operation after any changes in the Atoms table, e.g. by a structure refinement.</p>
    3935 
    3936 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3937 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3938 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>p.<span
    3939 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3940 style='mso-bidi-font-weight:normal'>Update draw atoms </b>– </p>
    3941 
    3942 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3943 auto;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    3944 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>q.<span
    3945 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3946 style='mso-bidi-font-weight:normal'>Load selected atoms </b>- </p>
    3947 
    3948 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    3949 auto;text-indent:-.25in;mso-list:l8 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
    3950 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    3951 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    3952 ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a
    3953 choice of geometric calculations to be performed with the selected atoms. You must
    3954 select the appropriate number of atoms for these to work and the computation is
    3955 done for the atoms in selection order.</p>
    3956 
    3957 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3958 auto;text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span
    3959 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    3960 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3961 style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates
    3962 distance from view point to all selected draw atoms; result is given on the
    3963 console window.</p>
    3964 
    3965 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    3966 auto;text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span
    3967 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    3968 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3969 style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight:
    3970 normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion
    3971 angle will be found for them. The angles are computed for the atoms in their
    3972 selection order. The torsion angle is a right hand angle about the A2-A3 vector
    3973 for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation is given
    3974 for the calculated value if a current variance-covariance matrix is available.
    3975 The result is shown on the console window; it may be cut &amp; pasted to
    3976 another application (e.g. Microsoft Word).</p>
    3977 
    3978 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    3979 text-indent:-.25in;mso-list:l8 level2 lfo8;tab-stops:list 1.0in'><![if !supportLists]><span
    3980 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    3981 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3982 style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are
    3983 selected, a best plane is determined for them. The result is shown on the
    3984 console window; it may be cut &amp; pasted to another application (e.g.
    3985 Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
    3986 plane coordinates where the largest range is over the X-axis and the smallest
    3987 is over the Z-axis with the origin at the unweighted center of the selection.
    3988 Root mean square displacements along each axis for the best plane are also
    3989 listed. The Z-axis RMS value indicates the flatness of the proposed plane. <b
    3990 style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then
    3991 Best plane will give Cartesian coordinates for these atoms with respect to a
    3992 coordinate system where the X-axis is along the longest axis of the atom
    3993 grouping and the Z-axis is along the shortest distance. The origin is at the
    3994 unweighted center of the selected atoms.</p>
     3979style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     3980dir=LTR></span><b style='mso-bidi-font-weight:normal'>Best plane</b> – when 4
     3981or more atoms are selected, a best plane is determined for them. The result is
     3982shown 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
     3984transformed to Cartesian best plane coordinates where the largest range is over
     3985the X-axis and the smallest is over the Z-axis with the origin at the
     3986unweighted center of the selection. Root mean square displacements along each
     3987axis for the best plane are also listed. The Z-axis RMS value indicates the
     3988flatness of the proposed plane. <b style='mso-bidi-font-weight:normal'>NB</b>:
     3989if you select (<span class=GramE>e.g.</span> all) atoms then Best plane will
     3990give Cartesian coordinates for these atoms with respect to a coordinate system
     3991where the X-axis is along the longest axis of the atom grouping and the Z-axis
     3992is along the shortest distance. The origin is at the unweighted center of the
     3993selected atoms.</p>
    39953994
    39963995<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
     
    40104009
    40114010<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
    4012 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4013 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4014 style='mso-spacerun:yes'>  </span><b>Left drag</b>: Holding down left button
     4011class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4012mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4013"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Left</b></span></span><b><span
     4014style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4015style='mso-fareast-font-family:"Times New Roman"'>: Holding down left button
    40154016rotates axes around screen x &amp; y <o:p></o:p></span></p>
    40164017
    40174018<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
    4018 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4019 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4020 style='mso-spacerun:yes'>  </span><b>Right drag</b>: Holding down right button
     4019class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4020mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4021"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Right</b></span></span><b><span
     4022style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4023style='mso-fareast-font-family:"Times New Roman"'>: Holding down right button
    40214024translates the fractional coordinates assigned to the view point (which is kept
    4022 at the center of the plot). The structure will appear to translate. (On Mac
    4023 control+mouse drag will also do this). The view point can also be entered
    4024 directly in the Draw Options. <o:p></o:p></span></p>
     4025at the center of the plot). The structure will appear to translate. (On Mac <span
     4026class=SpellE>control+mouse</span> drag will also do this). The <span
     4027class=GramE>view point</span> can also be entered directly in the Draw Options.
     4028<o:p></o:p></span></p>
    40254029
    40264030<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
    4027 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4028 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4029 style='mso-spacerun:yes'>  </span><b>Middle drag</b>: Holding down center
    4030 button rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p>
     4031class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4032mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4033"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Middle</b></span></span><b><span
     4034style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4035style='mso-fareast-font-family:"Times New Roman"'>: Holding down center button
     4036rotates axes around screen z (direction perpendicular to screen). <o:p></o:p></span></p>
    40314037
    40324038<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
    4033 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4034 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4035 style='mso-spacerun:yes'>  </span><b>Mouse Wheel</b>: Rotating the scroll
    4036 wheel: changes “camera position” (zoom in/out) <o:p></o:p></span></p>
     4039class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4040mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4041"Times New Roman"'><span style='mso-spacerun:yes'>  </span><b>Mouse</b></span></span><b><span
     4042style='mso-fareast-font-family:"Times New Roman"'> Wheel</span></b><span
     4043style='mso-fareast-font-family:"Times New Roman"'>: Rotating the scroll wheel:
     4044changes “camera position” (zoom in/out) <o:p></o:p></span></p>
    40374045
    40384046<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
    4039 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4040 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4041 style='mso-spacerun:yes'>  </span><b>Shift+Left click</b>: Holding down the
    4042 shift key while clicking on an atom with the left mouse button causes that atom
    4043 to be selected. Any previously selected atoms will be reset. If two atoms are
     4047class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4048mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4049"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Shift</b></span></span></span><span
     4050class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span
     4051style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span
     4052style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key
     4053while clicking on an atom with the left mouse button causes that atom to be
     4054selected. Any previously selected atoms will be reset. If two atoms are
    40444055overlapped in the current view, then the top-most atom will usually be
    40454056selected. Atom selection requires that either the &quot;Atoms&quot; or
     
    40474058
    40484059<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
    4049 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4050 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4051 style='mso-spacerun:yes'>  </span><b>Shift+Right click</b>: Holding down the
    4052 shift key while clicking on an atom with the right mouse button causes the atom
    4053 to be selected if previously unselected and unselected if previously selected.
    4054 Any previously selected atoms will be continue to be selected so shift-right
    4055 click can be used to add atoms to the selection list. (On Mac control+mouse
    4056 click will also do this). If two atoms are overlapped in the current view, then
    4057 the top-most atom will usually be selected. Atom selection requires that either
    4058 the &quot;Atoms&quot; or &quot;Draw Atoms&quot; phase be displayed. </BL><o:p></o:p></span></p>
     4060class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4061mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4062"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Shift</b></span></span></span><span
     4063class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span
     4064style='mso-fareast-font-family:"Times New Roman"'> click</span></b><span
     4065style='mso-fareast-font-family:"Times New Roman"'>: Holding down the shift key
     4066while clicking on an atom with the right mouse button causes the atom to be
     4067selected if previously unselected and unselected if previously selected. Any
     4068previously selected atoms will be <span class=GramE>continue</span> to be
     4069selected so shift-right click can be used to add atoms to the selection list.
     4070(On Mac <span class=SpellE>control+mouse</span> click will also do this). If
     4071two atoms are overlapped in the current view, then the top-most atom will
     4072usually be selected. Atom selection requires that either the &quot;Atoms&quot;
     4073or &quot;Draw Atoms&quot; phase be displayed. </BL><o:p></o:p></span></p>
    40594074
    40604075<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
     
    40744089
    40754090<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
    4076 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4077 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4078 style='mso-spacerun:yes'>  </span>Holding down left button (left drag): rotates
    4079 axes around screen x &amp; y <o:p></o:p></span></p>
     4091class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4092mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4093"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     4094style='mso-fareast-font-family:"Times New Roman"'> down left button (left
     4095drag): rotates axes around screen x &amp; y <o:p></o:p></span></p>
    40804096
    40814097<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
    4082 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4083 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4084 style='mso-spacerun:yes'>  </span>Holding down right button (right drag):
    4085 translates the fractional coordinates assigned to the view point (which is kept
    4086 at the center of the plot). The structure will appear to translate. The view
    4087 point can also be entered directly in the Draw Options. <o:p></o:p></span></p>
     4098class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4099mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4100"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     4101style='mso-fareast-font-family:"Times New Roman"'> down right button (right
     4102drag): translates the fractional coordinates assigned to the view point (which
     4103is kept at the center of the plot). The structure will appear to translate. The
     4104<span class=GramE>view point</span> can also be entered directly in the Draw
     4105Options. <o:p></o:p></span></p>
    40884106
    40894107<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
    4090 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4091 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4092 style='mso-spacerun:yes'>  </span>Holding down center button (center drag):
    4093 rotates axes around screen z <o:p></o:p></span></p>
     4108class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4109mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4110"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Holding</span></span><span
     4111style='mso-fareast-font-family:"Times New Roman"'> down center button (center
     4112drag): rotates axes around screen z <o:p></o:p></span></p>
    40944113
    40954114<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
    4096 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4097 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4098 style='mso-spacerun:yes'>  </span>Rotating the scroll wheel: changes “camera
    4099 position” (zoom in/out) </BL><o:p></o:p></span></p>
     4115class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4116mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4117"Times New Roman"'><span style='mso-spacerun:yes'>  </span>Rotating</span></span><span
     4118style='mso-fareast-font-family:"Times New Roman"'> the scroll wheel: changes
     4119“camera position” (zoom in/out) </BL><o:p></o:p></span></p>
    41004120
    41014121<p style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>When
     
    41044124the atoms in the Draw Atoms list and to have atoms displayed as
    41054125&quot;Sticks&quot; or &quot;Ball-and-Sticks.&quot; The rigid body will be
    4106 displayed as &quot;Ball-and-Sticks&quot; but bonds will be in green. Use of the
    4107 Alt key causes the above mouse movements to reposition the rigid body rather
    4108 than change the view of the crystal structure:<o:p></o:p></p>
     4126displayed as &quot;Ball-and-Sticks<span class=GramE>&quot;</span> but bonds
     4127will be in green. Use of the Alt key causes the above mouse movements to
     4128reposition the rigid body rather than change the view of the crystal structure:<o:p></o:p></p>
    41094129
    41104130<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
    4111 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4112 "Times New Roman"'><BL>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4113 style='mso-spacerun:yes'>  </span><b>Alt+Left drag</b>: Holding Alt while
    4114 dragging the mouse with the left button down rotates the rigid body around
    4115 screen x &amp; y axes <o:p></o:p></span></p>
     4131class=GramE><BL><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4132mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4133"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Alt</b></span></span></span><span
     4134class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Left</span></b></span><b><span
     4135style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4136style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging
     4137the mouse with the left button down rotates the rigid body around screen x
     4138&amp; y axes <o:p></o:p></span></p>
    41164139
    41174140<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
    4118 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4119 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4120 style='mso-spacerun:yes'>  </span><b>Alt+Middle drag</b>: Holding Alt while
    4121 dragging the mouse with the middle button down rotates the rigid body around
    4122 screen z axis (out of screen) <o:p></o:p></span></p>
     4141class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4142mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4143"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Alt</b></span></span></span><span
     4144class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Middle</span></b></span><b><span
     4145style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4146style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging
     4147the mouse with the middle button down rotates the rigid body around screen z
     4148axis (out of screen) <o:p></o:p></span></p>
    41234149
    41244150<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
    4125 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family:
    4126 "Times New Roman"'>·</span><span style='mso-fareast-font-family:"Times New Roman"'><span
    4127 style='mso-spacerun:yes'>  </span><b>Alt+Right drag</b>: Holding Alt while
    4128 dragging the mouse with the right button down translates the rigid body in the
    4129 screen x &amp; y directions (rotate the plot to see and move in the rigid body
    4130 in the third direction.) Pressing the &quot;Lock&quot; checkbox next to the
    4131 origin location prevents the origin from being changed in this way. </BL><o:p></o:p></span></p>
     4151class=GramE><span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
     4152mso-fareast-font-family:"Times New Roman"'>·</span><span style='mso-fareast-font-family:
     4153"Times New Roman"'><span style='mso-spacerun:yes'>  </span><span class=SpellE><b>Alt</b></span></span></span><span
     4154class=SpellE><b><span style='mso-fareast-font-family:"Times New Roman"'>+Right</span></b></span><b><span
     4155style='mso-fareast-font-family:"Times New Roman"'> drag</span></b><span
     4156style='mso-fareast-font-family:"Times New Roman"'>: Holding Alt while dragging
     4157the mouse with the right button down translates the rigid body in the screen x
     4158&amp; y directions (rotate the plot to see and move in the rigid body in the
     4159third direction.) Pressing the &quot;Lock&quot; checkbox next to the origin
     4160location prevents the origin from being changed in this way. </BL><o:p></o:p></span></p>
    41324161
    41334162<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
     
    41554184analysis using GSAS-II employs spherical harmonics modeling, as described by
    41564185Bunge, &quot;Texture Analysis in Materials Science&quot; (1982), and
    4157 implemented by Von Dreele, J. Appl. Cryst., <b style='mso-bidi-font-weight:
    4158 normal'>30</b>, 517-525 (1997) in GSAS. The even part of the orientation
    4159 distribution function (ODF) via the general axis equation</p>
     4186implemented by Von <span class=SpellE>Dreele</span>, J. Appl. <span
     4187class=SpellE>Cryst</span>., <b style='mso-bidi-font-weight:normal'>30</b>,
     4188517-525 (1997) in GSAS. The even part of the orientation distribution function
     4189(ODF) via the general axis equation</p>
    41604190
    41614191<p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    42144244style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    42154245"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4216 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4217  id="_x0000_i1025" type="#_x0000_t75" style='width:267.6pt;height:42pt'>
    4218  <v:imagedata src="gsasII-phase_files/image003.png" o:title="" chromakey="white"/>
    4219 </v:shape><![endif]--><![if !vml]><img width=357 height=56
     4246mso-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
    42204250src="gsasII-phase_files/image004.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    42214251
     
    42364266"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    42374267top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4238 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4239  type="#_x0000_t75" style='width:33.2pt;height:26.4pt'>
    4240  <v:imagedata src="gsasII-phase_files/image005.png" o:title="" chromakey="white"/>
    4241 </v:shape><![endif]--><![if !vml]><img width=44 height=35
     4268EN-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
    42424272src="gsasII-phase_files/image006.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    42434273style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     
    42524282"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    42534283top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4254 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4255  type="#_x0000_t75" style='width:30pt;height:26.25pt'>
    4256  <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/>
    4257 </v:shape><![endif]--><![if !vml]><img width=40 height=35
     4284EN-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
    42584288src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    42594289take on values according to the sample and crystal symmetries, respectively,
     
    42624292style='mso-bidi-font-weight:bold'>GSAS-II</span> according to the space group
    42634293symmetry and the user chosen sample symmetry. The available sample symmetries
    4264 are cylindrical, 2/m, mmm and no symmetry. The choice of sample symmetry
    4265 profoundly affects the selection of harmonic coefficients. For example, in the
    4266 case of cylindrical sample symmetry (fiber texture) only <i>k<sub>L</sub><sup>0</sup>(y)</i>
     4294are cylindrical, 2/m, mmm and no symmetry. The choice of sample symmetry profoundly
     4295affects the selection of harmonic coefficients. For example, in the case of
     4296cylindrical sample symmetry (fiber texture) only <i>k<sub>L</sub><sup>0</sup>(y)</i>
    42674297terms are nonzero so the rest are excluded from the summations and the set of <i>C<sub>L</sub><sup>0n</sup></i><sup>
    42684298</sup>coefficients is sufficient to describe the effect on the diffraction
     
    42784308"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    42794309top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4280 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4281  type="#_x0000_t75" style='width:30pt;height:26.25pt'>
    4282  <v:imagedata src="gsasII-phase_files/image007.png" o:title="" chromakey="white"/>
    4283 </v:shape><![endif]--><![if !vml]><img width=40 height=35
     4310EN-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
    42844314src="gsasII-phase_files/image008.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    42854315is defined for each reflection, h, <i>via</i> polar and azimuthal coordinates (<span
     
    42874317of a unit vector coincident with h relative to the reciprocal lattice. For most
    42884318crystal symmetries, <span style='font-family:Symbol'>f</span> is the angle
    4289 between h and the n-th order major rotation axis of the space group (usually
    4290 the c-axis) and <span style='font-family:Symbol'>b</span> is the angle between
    4291 the projections of h and any secondary axis (usually the a-axis) onto the
    4292 normal plane.<span style='mso-spacerun:yes'>  </span>In a similar way the
    4293 sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     4319between h and the n-<span class=SpellE>th</span> order major rotation axis of
     4320the space group (usually the c-axis) and <span style='font-family:Symbol'>b</span>
     4321is the angle between the projections of h and any secondary axis (usually the
     4322a-axis) onto the normal plane.<span style='mso-spacerun:yes'>  </span>In a
     4323similar way the sample harmonic factor, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    42944324   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    42954325   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    43024332"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    43034333top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4304 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4305  type="#_x0000_t75" style='width:33pt;height:26.25pt'>
    4306  <v:imagedata src="gsasII-phase_files/image009.png" o:title="" chromakey="white"/>
    4307 </v:shape><![endif]--><![if !vml]><img width=44 height=35
    4308 src="gsasII-phase_files/image010.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4334EN-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
     4338src="gsasII-phase_files/image011.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    43094339is defined according to polar and azimuthal coordinates (<span
    43104340style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>)
    4311 of a unit vector coincident with the diffraction vector relative to a coordinate
    4312 system attached to the external form of the sample. For example, in the case of
    4313 a rolled steel plate having mmm symmetry, the polar angle, <span
     4341of a unit vector coincident with the diffraction vector relative to a
     4342coordinate system attached to the external form of the sample. For example, in
     4343the case of a rolled steel plate having mmm symmetry, the polar angle, <span
    43144344style='font-family:Symbol'>y</span>, is frequently measured from the normal
    43154345direction (ND, parallel to K<sub>s</sub>) and <span style='font-family:Symbol'>g</span>
     
    43764406style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    43774407"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4378 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4379  id="_x0000_i1025" type="#_x0000_t75" style='width:320.95pt;height:42pt'>
    4380  <v:imagedata src="gsasII-phase_files/image011.png" o:title="" chromakey="white"/>
    4381 </v:shape><![endif]--><![if !vml]><img width=428 height=56
    4382 src="gsasII-phase_files/image012.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>
     4408mso-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
     4412src="gsasII-phase_files/image013.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><br>
    43834413Note that this version of the general axis equation differs from that shown in
    4384 Von Dreele (1997) in that the assignment of m and n are reversed. </p>
     4414Von <span class=SpellE>Dreele</span> (1997) in that the assignment of m and n
     4415are reversed. </p>
    43854416
    43864417<p class=MsoNormal style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    43884419a diffraction experiment the crystal reflection coordinates (<span
    43894420style='font-family:Symbol'>f</span>, <span style='font-family:Symbol'>b</span>)
    4390 are determined by the choice of reflection index (hkl) while the sample coordinates
    4391 (<span style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>)
    4392 are determined by the sample orientation on the diffractometer. To define the
    4393 sample coordinates (<span style='font-family:Symbol'>y</span>, <span
    4394 style='font-family:Symbol'>g</span>), we have defined an instrument coordinate
    4395 system (I, J, K) such that K is normal to the diffraction plane and J is
    4396 coincident with the direction of the incident radiation beam toward the source.
    4397 We further define a standard set of right-handed eulerian goniometer angles (<span
     4421are determined by the choice of reflection index (<span class=SpellE>hkl</span>)
     4422while the sample coordinates (<span style='font-family:Symbol'>y</span>, <span
     4423style='font-family:Symbol'>g</span>) are determined by the sample orientation
     4424on the diffractometer. To define the sample coordinates (<span
     4425style='font-family:Symbol'>y</span>, <span style='font-family:Symbol'>g</span>),
     4426we have defined an instrument coordinate system (I, J, K) such that K is normal
     4427to the diffraction plane and J is coincident with the direction of the incident
     4428radiation beam toward the source. We further define a standard set of
     4429right-handed <span class=SpellE>eulerian</span> goniometer angles (<span
    43984430style='font-family:Symbol'>W</span>, <span style='font-family:Symbol'>C</span>,
    43994431<span style='font-family:Symbol'>F</span>) so that <span style='font-family:
     
    44044436</span>Finally, as the sample may be mounted so that the sample coordinate
    44054437system (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>) does not coincide with the
    4406 instrument coordinate system (I, J, K), we define three eulerian sample
    4407 rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>, <span
    4408 style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:Symbol'>F</span><sub>s</sub>)
    4409 that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>, K<sub>s</sub>)
    4410 to (I, J, K).<span style='mso-spacerun:yes'>  </span>The sample rotation angles
    4411 are defined so that with the goniometer angles at zero <span style='font-family:
    4412 Symbol'>W</span><sub>s</sub> and <span style='font-family:Symbol'>F</span><sub>s</sub>
    4413 are rotations about K and <span style='font-family:Symbol'>C</span><sub>s</sub>
    4414 is a rotation about J.<span style='mso-spacerun:yes'>  </span>The zeros of
    4415 these three sample rotation angles can be refined as part of the Rietveld
    4416 analysis to accommodate any angular offset in sample mounting. For the specific
    4417 case of cylindrical sample symmetry, the cylinder axis is coincident with K<sub>s</sub>
    4418 as is the 2-fold in 2/m sample symmetry. After including the diffraction angle,
    4419 <span style='font-family:Symbol'>Q</span>, and a detector azimuthal angle, A,
    4420 the full rotation matrix, <b style='mso-bidi-font-weight:normal'>M</b>, is </p>
     4438instrument coordinate system (I, J, K), we define three <span class=SpellE>eulerian</span>
     4439sample rotation offset angles (<span style='font-family:Symbol'>W</span><sub>s</sub>,
     4440<span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
     4441Symbol'>F</span><sub>s</sub>) that describe the rotation from (I<sub>s</sub>, J<sub>s</sub>,
     4442K<sub>s</sub>) to (I, J, K).<span style='mso-spacerun:yes'>  </span>The sample
     4443rotation angles are defined so that with the goniometer angles at zero <span
     4444style='font-family:Symbol'>W</span><sub>s</sub> and <span style='font-family:
     4445Symbol'>F</span><sub>s</sub> are rotations about K and <span style='font-family:
     4446Symbol'>C</span><sub>s</sub> is a rotation about J.<span
     4447style='mso-spacerun:yes'>  </span>The zeros of these three sample rotation
     4448angles can be refined as part of the Rietveld analysis to accommodate any
     4449angular offset in sample mounting. For the specific case of cylindrical sample
     4450symmetry, the cylinder axis is coincident with K<sub>s</sub> as is the 2-fold
     4451in 2/m sample symmetry. After including the diffraction angle, <span
     4452style='font-family:Symbol'>Q</span>, and a detector azimuthal angle, A, the
     4453full rotation matrix, <b style='mso-bidi-font-weight:normal'>M</b>, is </p>
    44214454
    44224455<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    44274460normal'><span style='font-family:Symbol'>F</span>+</b><b style='mso-bidi-font-weight:
    44284461normal'><span style='font-family:Symbol'>F</span><sub>s</sub>)</b><b
    4429 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><sub>s</sub></b><b
    4430 style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>W</span><sub>s</sub><o:p></o:p></b></p>
     4462style='mso-bidi-font-weight:normal'><span style='font-family:Symbol'>C</span><span
     4463class=SpellE><sub>s</sub><span style='font-family:Symbol'>W</span><sub>s</sub></span><o:p></o:p></b></p>
    44314464
    44324465<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    44374470
    44384471<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
    4439 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'><i>cos</i>(<span
    4440 style='font-family:Symbol'>y</span>) = <!--[if gte msEquation 12]><m:oMath><i
     4472margin-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
     4473class=GramE><i>cos</i>(</span><span style='font-family:Symbol'>y</span>) = <!--[if gte msEquation 12]><m:oMath><i
    44414474 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>M</m:r></span></i><m:d><m:dPr><span
    44424475   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    44534486"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    44544487top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4455 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4456  type="#_x0000_t75" style='width:33.75pt;height:50.25pt'>
    4457  <v:imagedata src="gsasII-phase_files/image013.png" o:title="" chromakey="white"/>
    4458 </v:shape><![endif]--><![if !vml]><img width=45 height=67
    4459 src="gsasII-phase_files/image014.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4488EN-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
     4492src="gsasII-phase_files/image015.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    44604493style='mso-spacerun:yes'> </span>and<span style='mso-spacerun:yes'>   </span><i>tan</i>(<span
    44614494style='font-family:Symbol'>g</span>) = <!--[if gte msEquation 12]><m:oMath><m:f><m:fPr><m:type
     
    44884521"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    44894522top:15.0pt;mso-text-raise:-15.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4490 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4491  type="#_x0000_t75" style='width:80.25pt;height:50.25pt'>
    4492  <v:imagedata src="gsasII-phase_files/image015.png" o:title="" chromakey="white"/>
    4493 </v:shape><![endif]--><![if !vml]><img width=107 height=67
    4494 src="gsasII-phase_files/image016.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4523EN-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
     4527src="gsasII-phase_files/image017.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    44954528
    44964529<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    45074540"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45084541top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4509 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4510  type="#_x0000_t75" style='width:45.75pt;height:26.25pt'>
    4511  <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/>
    4512 </v:shape><![endif]--><![if !vml]><img width=61 height=35
    4513 src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4542EN-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
     4546src="gsasII-phase_files/image019.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    45144547style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    45154548   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    45234556"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45244557top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4525 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4526  type="#_x0000_t75" style='width:43.5pt;height:26.25pt'>
    4527  <v:imagedata src="gsasII-phase_files/image019.png" o:title="" chromakey="white"/>
    4528 </v:shape><![endif]--><![if !vml]><img width=58 height=35
    4529 src="gsasII-phase_files/image020.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4558EN-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
     4562src="gsasII-phase_files/image021.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    45304563are developed from (those for <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    45314564   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    45394572"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    45404573top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4541 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4542  type="#_x0000_t75" style='width:45.75pt;height:26.25pt'>
    4543  <v:imagedata src="gsasII-phase_files/image017.png" o:title="" chromakey="white"/>
    4544 </v:shape><![endif]--><![if !vml]><img width=61 height=35
    4545 src="gsasII-phase_files/image018.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4574EN-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
     4578src="gsasII-phase_files/image019.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    45464579style='mso-spacerun:yes'> </span>are similar)</p>
    45474580
     
    45934626style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    45944627"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4595 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4596  id="_x0000_i1025" type="#_x0000_t75" style='width:158.25pt;height:42pt'>
    4597  <v:imagedata src="gsasII-phase_files/image021.png" o:title="" chromakey="white"/>
    4598 </v:shape><![endif]--><![if !vml]><img width=211 height=56
    4599 src="gsasII-phase_files/image022.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4628mso-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
     4632src="gsasII-phase_files/image024.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    46004633
    46014634<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    46154648"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    46164649top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4617 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4618  type="#_x0000_t75" style='width:30.75pt;height:26.25pt'>
    4619  <v:imagedata src="gsasII-phase_files/image023.png" o:title="" chromakey="white"/>
    4620 </v:shape><![endif]--><![if !vml]><img width=41 height=35
    4621 src="gsasII-phase_files/image024.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     4650EN-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
     4654src="gsasII-phase_files/image026.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    46224655are defined via a Fourier expansion as</p>
    46234656
     
    46654698style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    46664699"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4667 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4668  id="_x0000_i1025" type="#_x0000_t75" style='width:149.25pt;height:52.5pt'>
    4669  <v:imagedata src="gsasII-phase_files/image025.png" o:title="" chromakey="white"/>
    4670 </v:shape><![endif]--><![if !vml]><img width=199 height=70
    4671 src="gsasII-phase_files/image026.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4700mso-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
     4704src="gsasII-phase_files/image028.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    46724705
    46734706<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    47184751style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    47194752"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4720 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4721  id="_x0000_i1025" type="#_x0000_t75" style='width:153.75pt;height:52.5pt'>
    4722  <v:imagedata src="gsasII-phase_files/image027.png" o:title="" chromakey="white"/>
    4723 </v:shape><![endif]--><![if !vml]><img width=205 height=70
    4724 src="gsasII-phase_files/image028.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4753mso-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
     4757src="gsasII-phase_files/image030.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    47254758
    47264759<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
    47274760margin-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
    4728 n odd.<span style='mso-spacerun:yes'>  </span>Each sum is only over either the
    4729 even or odd values of s, respectively, because of the properties of the Fourier
    4730 coefficients, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
     4761<span class=SpellE>n</span> odd.<span style='mso-spacerun:yes'>  </span>Each
     4762sum is only over either the even or odd values of s, respectively, because of
     4763the properties of the Fourier coefficients, <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    47314764   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
    47324765   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
     
    47394772"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    47404773top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4741 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4742  type="#_x0000_t75" style='width:21.75pt;height:26.25pt'>
    4743  <v:imagedata src="gsasII-phase_files/image029.png" o:title="" chromakey="white"/>
    4744 </v:shape><![endif]--><![if !vml]><img width=29 height=35
    4745 src="gsasII-phase_files/image030.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
     4774EN-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
     4778src="gsasII-phase_files/image032.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
    47464779style='mso-spacerun:yes'>  </span>These Fourier coefficients are determined so
    47474780that the definition </p>
     
    48644897style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    48654898"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    4866 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    4867  id="_x0000_i1025" type="#_x0000_t75" style='width:408.7pt;height:55.5pt'>
    4868  <v:imagedata src="gsasII-phase_files/image031.png" o:title="" chromakey="white"/>
    4869 </v:shape><![endif]--><![if !vml]><img width=545 height=74
    4870 src="gsasII-phase_files/image032.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     4899mso-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
     4903src="gsasII-phase_files/image034.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    48714904
    48724905<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    49004933"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49014934top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4902 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4903  type="#_x0000_t75" style='width:102pt;height:26.25pt'>
    4904  <v:imagedata src="gsasII-phase_files/image033.png" o:title="" chromakey="white"/>
    4905 </v:shape><![endif]--><![if !vml]><img width=136 height=35
    4906 src="gsasII-phase_files/image034.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4935EN-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
     4939src="gsasII-phase_files/image036.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49074940style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:func><m:funcPr><span
    49084941   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    49334966"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49344967top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4935 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4936  type="#_x0000_t75" style='width:94.5pt;height:26.25pt'>
    4937  <v:imagedata src="gsasII-phase_files/image035.png" o:title="" chromakey="white"/>
    4938 </v:shape><![endif]--><![if !vml]><img width=126 height=35
    4939 src="gsasII-phase_files/image036.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4968EN-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
     4972src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49404973style='mso-spacerun:yes'> </span>are combined depending on the symmetry and the
    49414974value of n (or m) along with appropriate normalization coefficients to give the
     
    49524985"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49534986top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4954 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4955  type="#_x0000_t75" style='width:45.75pt;height:26.25pt'>
    4956  <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/>
    4957 </v:shape><![endif]--><![if !vml]><img width=61 height=35
    4958 src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     4987EN-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
     4991src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49594992style='mso-spacerun:yes'> </span>and <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    49604993   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    49695002"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49705003top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4971 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4972  type="#_x0000_t75" style='width:47.25pt;height:26.25pt'>
    4973  <v:imagedata src="gsasII-phase_files/image039.png" o:title="" chromakey="white"/>
    4974 </v:shape><![endif]--><![if !vml]><img width=63 height=35
    4975 src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
     5004EN-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
     5008src="gsasII-phase_files/image042.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>.<span
    49765009style='mso-spacerun:yes'>  </span>For cubic crystal symmetry, the term <!--[if gte msEquation 12]><m:oMath><m:sSubSup><m:sSubSupPr><span
    49775010   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
     
    49865019"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    49875020top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    4988 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    4989  type="#_x0000_t75" style='width:45.75pt;height:26.25pt'>
    4990  <v:imagedata src="gsasII-phase_files/image037.png" o:title="" chromakey="white"/>
    4991 </v:shape><![endif]--><![if !vml]><img width=61 height=35
    4992 src="gsasII-phase_files/image038.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     5021EN-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
     5025src="gsasII-phase_files/image040.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    49935026style='mso-spacerun:yes'> </span>is obtained directly from the Fourier
    49945027expansion</p>
     
    50455078style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    50465079"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    5047 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
     5080mso-fareast-language:EN-US;mso-bidi-language:HE'><!--[if gte vml 1]><v:shape
    50485081 id="_x0000_i1025" type="#_x0000_t75" style='width:186pt;height:54pt'>
    5049  <v:imagedata src="gsasII-phase_files/image041.png" o:title="" chromakey="white"/>
    5050 </v:shape><![endif]--><![if !vml]><img width=248 height=72
    5051 src="gsasII-phase_files/image042.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     5082 <v:imagedata src="gsasII-phase_files/image044.emz" o:title="" chromakey="white"/>
     5083</v:shape><![endif]--><![if !vml]><img width=186 height=54
     5084src="gsasII-phase_files/image045.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    50525085
    50535086<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    50625095style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    50635096"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    5064 top:4.0pt;mso-text-raise:-4.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5065 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5066  type="#_x0000_t75" style='width:18.75pt;height:29.25pt'>
    5067  <v:imagedata src="gsasII-phase_files/image043.png" o:title="" chromakey="white"/>
    5068 </v:shape><![endif]--><![if !vml]><img width=25 height=39
    5069 src="gsasII-phase_files/image044.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     5097top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     5098EN-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
     5102src="gsasII-phase_files/image047.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    50705103as tabulated by Bunge (1982). </p>
    50715104
     
    50835116"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    50845117top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5085 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5086  type="#_x0000_t75" style='width:21.75pt;height:26.25pt'>
    5087  <v:imagedata src="gsasII-phase_files/image045.png" o:title="" chromakey="white"/>
    5088 </v:shape><![endif]--><![if !vml]><img width=29 height=35
    5089 src="gsasII-phase_files/image046.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
     5118EN-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
     5122src="gsasII-phase_files/image049.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]>,
    50905123and the three sample orientation angles, <span style='font-family:Symbol'>W</span><sub>s</sub>,
    50915124<span style='font-family:Symbol'>C</span><sub>s</sub>, <span style='font-family:
     
    51025135"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
    51035136top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
    5104 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    5105  type="#_x0000_t75" style='width:21.75pt;height:26.25pt'>
    5106  <v:imagedata src="gsasII-phase_files/image045.png" o:title="" chromakey="white"/>
    5107 </v:shape><![endif]--><![if !vml]><img width=29 height=35
    5108 src="gsasII-phase_files/image046.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     5137EN-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
     5141src="gsasII-phase_files/image049.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
    51095142style='mso-spacerun:yes'> </span>and the sample orientation angles <span
    51105143style='font-family:Symbol'>W</span><sub>s</sub>, <span style='font-family:Symbol'>C</span><sub>s</sub>,
     
    51585191style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
    51595192"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
    5160 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
    5161  id="_x0000_i1025" type="#_x0000_t75" style='width:180.75pt;height:54pt'>
    5162  <v:imagedata src="gsasII-phase_files/image047.png" o:title="" chromakey="white"/>
    5163 </v:shape><![endif]--><![if !vml]><img width=241 height=72
    5164 src="gsasII-phase_files/image048.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
     5193mso-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
     5197src="gsasII-phase_files/image052.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p>
    51655198
    51665199<p class=gsastext style='margin-top:0in;margin-right:0in;margin-bottom:12.0pt;
     
    52225255<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
    52235256area detector is presumed to be directly behind the sample with the incident
    5224 beam somewhere near the center of the detector. The detector axes are defined (for
    5225 a synchrotron) with the X-axis toward the synchrotron ring and the Y-axis
     5257beam 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
    52265259vertical “up”; one views the detector image as if looking from the x-ray
    52275260source. The sample is assumed to be a capillary (which may be spun to impose
     
    52405273style='mso-fareast-font-family:"Times New Roman"'>1. Menu ‘<b>Texture/Refine
    52415274texture’ </b>– refines the spherical harmonics texture model using the
    5242 predetermined values of Prfo for all histogram reflection sets as demonstrated
    5243 in <a
     5275predetermined values of <span class=SpellE>Prfo</span> for all histogram
     5276reflection sets as demonstrated in <a
    52445277href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/2DTexture/Texture%20analysis%20of%202D%20data%20in%20GSAS-II.htm">2DTexture</a>
    52455278tutorial.<o:p></o:p></span></p>
     
    52715304
    52725305<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5273 margin-left:1.25in;text-indent:-.25in;mso-list:l1 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
     5306margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    52745307style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    52755308mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5276 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5277 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
    5278 an &quot;Axial pole distribution&quot; which simulates the intensity of a
    5279 reflection during a phi scan.<o:p></o:p></span></p>
     5309style='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
     5312the intensity of a reflection during a phi scan.<o:p></o:p></span></p>
    52805313
    52815314<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5282 margin-left:1.25in;text-indent:-.25in;mso-list:l1 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
     5315margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    52835316style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    52845317mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5285 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5286 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
    5287 a &quot;pole figure,&quot; where a projection of the probability of finding a
    5288 pole (hkl) is plotted as a function of sample orientation.<o:p></o:p></span></p>
     5318style='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
     5321probability of finding a pole (<span class=SpellE>hkl</span>) is plotted as a
     5322function of sample orientation.<o:p></o:p></span></p>
    52895323
    52905324<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5291 margin-left:1.25in;text-indent:-.25in;mso-list:l1 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
     5325margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    52925326style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    52935327mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5294 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5295 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>as
    5296 a &quot;inverse pole figure,&quot; where a projection of the probability of
    5297 finding all poles (hkls) is plotted for a selected sample orientation.<o:p></o:p></span></p>
     5328style='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
     5331figure,&quot; where a projection of the probability of finding all poles (<span
     5332class=SpellE>hkls</span>) is plotted for a selected sample orientation.<o:p></o:p></span></p>
    52985333
    52995334<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    5300 margin-left:1.25in;text-indent:-.25in;mso-list:l1 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
     5335margin-left:1.25in;text-indent:-.25in;mso-list:l1 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
    53015336style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol;
    53025337mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span
    5303 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5304 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>or
    5305 as a &quot;3D pole distribution&quot; that shows the probability of finding a
    5306 pole (hkl) is plotted as a function of sample orientation. <o:p></o:p></span></p>
     5338style='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
     5341probability of finding a pole (<span class=SpellE>hkl</span>) is plotted as a
     5342function of sample orientation. <o:p></o:p></span></p>
    53075343
    53085344<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
    53095345margin-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
    53105346style='mso-fareast-font-family:"Times New Roman"'>For Axial distribution, pole
    5311 figure and 3D pole distribution one must next select the hkl of the desired
    5312 pole, for Inverse pole figure one must select a sample direction (typically 0 0
    5313 1).<o:p></o:p></span></p>
     5347figure and 3D pole distribution one must next select the <span class=SpellE>hkl</span>
     5348of the desired pole, for Inverse pole figure one must select a sample direction
     5349(typically 0 0 1).<o:p></o:p></span></p>
    53145350
    53155351<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
     
    53475383
    53485384<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    5349 text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span
     5385text-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
    53505386style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    5351 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    5352 style='mso-bidi-font-weight:normal'>Peak Selection from table</b>: select
    5353 individual atoms by a left click of the mouse when pointed at the left most
    5354 column (atom numbers) of the atom display; hold down the Ctrl key to add to
    5355 your selection; a previously selected atom will be deselected; hold down Shift
    5356 key to select from last in list selected to current selection. A selected atom
    5357 will be highlighted (in grey) and the atoms will be shown in green on the plot.
    5358 Selection without the Ctrl key will clear previous selections. A left click in
    5359 the (empty) upper left box will select or deselect all atoms.</p>
     5387style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     5388dir=LTR></span><b style='mso-bidi-font-weight:normal'>Peak Selection from table</b>:
     5389select individual atoms by a left click of the mouse when pointed at the left
     5390most column (atom numbers) of the atom display; hold down the Ctrl key to add
     5391to your selection; a previously selected atom will be deselected; hold down
     5392Shift key to select from last in list selected to current selection. A selected
     5393atom will be highlighted (in grey) and the atoms will be shown in green on the
     5394plot. Selection without the Ctrl key will clear previous selections. A left
     5395click in the (empty) upper left box will select or deselect all atoms.</p>
    53605396
    53615397<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5362 auto;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     5398auto;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
    53635399name=Phase-Pawley><![if !supportLists]><span style='mso-fareast-font-family:
    5364 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5365 </span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b>
    5366 column – the entries will be sorted with the largest at the top.</a></p>
     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
     5402style='mso-bidi-font-weight:normal'>mag</b> column – the entries will be sorted
     5403with the largest at the top.</a></p>
    53675404
    53685405<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5369 auto;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a
     5406auto;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
    53705407name=Pawley><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
    5371 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5372 </span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>dzero</b>
    5373 column – the entries will be sorted with the smallest (distance from origin) at
    5374 the top.</a></p>
     5408style='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
     5410class=SpellE><span style='mso-bookmark:Pawley'><b style='mso-bidi-font-weight:
     5411normal'>dzero</b></span></span><span style='mso-bookmark:Pawley'> column – the
     5412entries will be sorted with the smallest (distance from origin) at the top.</span></p>
    53755413
    53765414<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5377 auto;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5415auto;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
    53785416style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5379 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5380 </span></span></span><![endif]>Select the <b>dcent</b> column – the entries
    5381 will be sorted with the smallest distance from the unit cell center at the top.</span></p>
     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
     5419class=SpellE><b>dcent</b></span> column – the entries will be sorted with the
     5420smallest distance from the unit cell center at the top.</span></p>
    53825421
    53835422<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    5384 auto;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
     5423auto;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
    53855424style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5386 "Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5387 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Map
    5388 peaks’ </b><span style='mso-spacerun:yes'> </span>–</span></p>
    5389 
    5390 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5391 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5427normal'>‘Map peaks<span class=GramE>’ <span style='font-weight:normal'><span
     5428style='mso-spacerun:yes'> </span>–</span></span></b></span></p>
     5429
     5430<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5431auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    53925432style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5393 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5394 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Move
    5395 peaks</b> – this copies selected peaks to the </span><a href="#Phase-Atoms"><span
    5396 style='mso-bookmark:Pawley'>Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    5397 style='mso-bookmark:Pawley'> list and the </span><a href="#_Draw_Atoms"><span
    5398 style='mso-bookmark:Pawley'>Draw Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
     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:
     5435normal'>Move peaks</b> – this copies selected peaks to the </span><a
     5436href="#Phase-Atoms"><span style='mso-bookmark:Pawley'>Atoms</span><span
     5437style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> list
     5438and the </span><a href="#_Draw_Atoms"><span style='mso-bookmark:Pawley'>Draw
     5439Atoms</span><span style='mso-bookmark:Pawley'></span></a><span
    53995440style='mso-bookmark:Pawley'> list. They will be appended to the end of each
    54005441list each with the name ‘UNK’ and the atom type as ‘H’. They will also be drawn
     
    54065447
    54075448<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5408 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     5449auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54095450style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5410 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5411 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View
    5412 point </b>– this positions the view point (large 3D RGB cross) at the 1<sup>st</sup>
     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
     5453style='mso-bidi-font-weight:normal'>View point</b></span><b style='mso-bidi-font-weight:
     5454normal'> </b>– this positions the view point (large 3D RGB cross) at the 1<sup>st</sup>
    54135455selected peak.</span></p>
    54145456
    54155457<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5416 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     5458auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54175459style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5418 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5419 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View pt</b>.
    5420 <b style='mso-bidi-font-weight:normal'>dist</b>. – this calculates distance
    5421 from view point to all selected map peaks.</span></p>
    5422 
    5423 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5424 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5462normal'>View pt</b>. <b style='mso-bidi-font-weight:normal'>dist</b>. – this
     5463calculates distance from <span class=GramE>view point</span> to all selected
     5464map peaks.</span></p>
     5465
     5466<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5467auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54255468style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5426 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5427 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Hide/Show
    5428 bonds </b>– toggle display of lines (bonds) between peaks</span></p>
    5429 
    5430 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5431 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5471normal'>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:
     5474auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54325475style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5433 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5434 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Calc
    5435 dist/ang </b>– if 2 peaks are selected, this calculates the distance between
    5436 them. If 3 peaks are selected this calculates the angle between them; NB:
    5437 selection order matters. If selection is not 2 or 3 peaks this is ignored.
    5438 Output is on the console window.</span></p>
    5439 
    5440 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5441 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5478normal'>Calc <span class=SpellE>dist</span>/ang </b>– if 2 peaks are selected,
     5479this calculates the distance between them. If 3 peaks are selected this
     5480calculates the angle between them; NB: selection order matters. If selection is
     5481not 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:
     5484auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54425485style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5443 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5444 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Equivalent
    5445 peaks </b>– this selects all peaks related to selection by space group
    5446 symmetry.</span></p>
    5447 
    5448 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5449 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5488normal'>Equivalent peaks </b>– this selects all peaks related to selection by
     5489space group symmetry.</span></p>
     5490
     5491<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5492auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54505493style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5451 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5452 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Invert
    5453 peak positions </b>– inversion through cell center of map and all positions.</span></p>
    5454 
    5455 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5456 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5496normal'>Invert peak positions </b>– inversion through cell center of map and
     5497all positions.</span></p>
     5498
     5499<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5500auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54575501style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5458 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5459 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Roll
    5460 charge flip map </b>– popup allows shifting of the map &amp; all peak positions
    5461 by unit cell fractions; can be along combinations of axes.</span></p>
    5462 
    5463 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5464 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5504normal'>Roll charge flip map </b>– popup allows shifting of the map &amp; all
     5505peak 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:
     5508auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54655509style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5466 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5467 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Unique
    5468 peaks </b>– this selects only the unique peak positions amongst those selected;
    5469 a popup allows selection of atom subset closest to x=0, y=0, z=0 origin or
    5470 center.</span></p>
    5471 
    5472 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5473 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5512normal'>Unique peaks </b>– this selects only the unique peak positions amongst
     5513those selected; a popup allows selection of atom subset closest to x=0, y=0,
     5514z=0 origin or center.</span></p>
     5515
     5516<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5517auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54745518style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5475 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5476 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Save
    5477 peaks </b>– saves the peak list as a csv file.</span></p>
    5478 
    5479 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5480 auto;text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     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:
     5521normal'>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:
     5524auto;text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54815525style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5482 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5483 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    5484 peaks </b>– this deletes selected peaks. The shading on the remaining peaks is
    5485 changed to reflect any change in the maximum after deletion.</span></p>
     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:
     5528normal'>Delete peaks </b>– this deletes selected peaks. The shading on the
     5529remaining peaks is changed to reflect any change in the maximum after deletion.</span></p>
    54865530
    54875531<p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto;
    5488 text-indent:-.25in;mso-list:l18 level2 lfo14;tab-stops:list 1.0in'><span
     5532text-indent:-.25in;mso-list:l13 level2 lfo16;tab-stops:list 1.0in'><span
    54895533style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5490 "Times New Roman"'><span style='mso-list:Ignore'>l.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5491 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Clear
    5492 peaks </b>– this deletes all the peaks in the map peak list; they are also
    5493 removed from the crystal structure drawing plot.</span></p>
     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:
     5536normal'>Clear peaks </b>– this deletes all the peaks in the map peak list; they
     5537are also removed from the crystal structure drawing plot.</span></p>
    54945538
    54955539<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
     
    54995543<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
    55005544style='mso-bookmark:Pawley'>This gives the list of reflections used in a Pawley
    5501 refinement and they can only be seen if the ‘Do Pawley refinement’ flag is set (see
    5502 </span><a href="#_General_Phase_Parameters"><span style='mso-bookmark:Pawley'>General</span><span
    5503 style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'>).</span></p>
     5545refinement and they can only be seen if the ‘Do Pawley refinement’ flag is set
     5546(see </span><a href="#_General_Phase_Parameters"><span style='mso-bookmark:
     5547Pawley'>General</span><span style='mso-bookmark:Pawley'></span></a><span
     5548style='mso-bookmark:Pawley'>).</span></p>
    55045549
    55055550<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
     
    55075552
    55085553<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    5509 text-indent:-.25in;mso-list:l4 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
     5554text-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
    55105555style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5511 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5512 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Operations’</b>
    5513 –</span></p>
    5514 
    5515 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5516 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5558normal'>‘Operations’</b> –</span></p>
     5559
     5560<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5561auto;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
    55175562style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5518 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5519 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    5520 settings </b>– allows setting of Pawley parameters as shown on the </span><a
    5521 href="#_General_Phase_Parameters"><span style='mso-bookmark:Pawley'>General</span><span
    5522 style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> tab.<o:p></o:p></span></p>
    5523 
    5524 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5525 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5565normal'>Pawley settings </b>– allows setting of Pawley parameters as shown on
     5566the </span><a href="#_General_Phase_Parameters"><span style='mso-bookmark:Pawley'>General</span><span
     5567style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> tab.</span></p>
     5568
     5569<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5570auto;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
    55265571style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5527 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5528 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    5529 create</b> – this creates a new set of Pawley reflections, over writing any
    5530 preexisting Pawley set. They are generated with d-spacings larger than the
    5531 limit set as ‘Pawley dmin’ in the General tab for this phase. By default the
    5532 refine flags are not set and the Fsq(hkl) = 100.0.</span></p>
    5533 
    5534 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5535 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5574normal'>Pawley create</b> – this creates a new set of Pawley reflections, over
     5575writing any preexisting Pawley set. They are generated with d-spacings larger
     5576than the limit set as ‘Pawley <span class=SpellE>dmin</span>’ in the General
     5577tab for this phase. By <span class=GramE>default</span> the refine flags are
     5578not set and the <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>) =
     5579100.0.</span></p>
     5580
     5581<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5582auto;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
    55365583style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5537 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5538 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    5539 estimate</b> – this attempts an estimate of Fsq(hkl) from the peak heights of
    5540 the reflection as seen in the 1<sup>st</sup> powder pattern of those selected
    5541 in the </span><a href="#_Data"><span style='mso-bookmark:Pawley'>Data</span><span
    5542 style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'> tab.</span></p>
    5543 
    5544 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5545 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5586normal'>Pawley estimate</b> – this attempts an estimate of <span class=SpellE>Fsq</span>(<span
     5587class=SpellE>hkl</span>) from the peak heights of the reflection as seen in the
     55881<sup>st</sup> powder pattern of those selected in the </span><a href="#_Data"><span
     5589style='mso-bookmark:Pawley'>Data</span><span style='mso-bookmark:Pawley'></span></a><span
     5590style='mso-bookmark:Pawley'> tab.</span></p>
     5591
     5592<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5593auto;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
    55465594style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5547 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5548 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley
    5549 update </b>– process Pawley reflection set for negative intensities. These are
    5550 set to ½ its absolute value for noncentrosymmetric space groups (0.3 otherwise);
    5551 the refine flag is turned off. One should repeat Pawley refinement and then do </span><span
    5552 style='mso-bookmark:Pawley'><b><span style='font-family:"Calibri",sans-serif;
     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:
     5597normal'>Pawley update </b>– process Pawley reflection set for negative
     5598intensities. These are set to ½ its absolute value for <span class=SpellE>noncentrosymmetric</span>
     5599space groups (0.3 otherwise); the refine flag is turned off. One should repeat
     5600Pawley refinement and then do </span><span style='mso-bookmark:Pawley'><b><span
     5601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5602mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine all</span></b>
     5603and an additional refinement. Repeat as needed to remove negative intensities.
     5604Set </span><span style='mso-bookmark:Pawley'><b><span style='font-family:"Calibri",sans-serif;
    55535605mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    5554 minor-latin'>Refine all</span></b> and an additional refinement. Repeat as
    5555 needed to remove negative intensities. Set </span><span style='mso-bookmark:
     5606minor-latin'>Pawley neg. wt.</span></b> (see </span><span style='mso-bookmark:
    55565607Pawley'><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    55575608minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pawley
    5558 neg. wt.</span></b> (see </span><span style='mso-bookmark:Pawley'><b><span
    5559 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    5560 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pawley
    55615609settings</span></b>) to further suppress negatives.</span></p>
    55625610
    55635611<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5564 auto;text-indent:-.25in;mso-list:l10 level2 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
     5612auto;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
    55655613style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5566 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5567 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Refine
    5568 all </b>– sets all refine flags</span></p>
    5569 
    5570 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5571 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5616normal'>Refine all </b>– sets all refine flags</span></p>
     5617
     5618<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5619auto;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
    55725620style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
    5573 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    5574 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Refine
    5575 none </b>– clears all refine flags</span></p>
    5576 
    5577 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    5578 auto;text-indent:-.25in;mso-list:l10 level2 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
     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:
     5623normal'>Refine none </b>– clears all refine flags</span></p>
     5624
     5625<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     5626auto;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
    55795627style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: