Changeset 5256
- Timestamp:
- Mar 30, 2022 3:13:12 PM (12 months ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIimage.py
r5254 r5256 568 568 '''Computes a 2theta, etc. from a detector position and calibration constants - checked 569 569 OK for ellipses & hyperbola. 570 Use only for detector 2-theta = 0 570 571 571 572 :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle, … … 599 600 '''Computes a 2theta, etc. from a detector position and calibration constants - checked 600 601 OK for ellipses & hyperbola. 602 Use for detector 2-theta != 0. 601 603 602 604 :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle, … … 658 660 def GetTthAzmG2(x,y,data): 659 661 '''Give 2-theta, azimuth & geometric corr. values for detector x,y position; 660 calibration info in data - only used in integration - old version662 calibration info in data - only used in integration for detector 2-theta = 0 661 663 ''' 662 'Needs a doc string - checked OK for ellipses & hyperbola'663 664 tilt = data['tilt'] 664 665 dist = data['distance']/npcosd(tilt) … … 682 683 def GetTthAzmG(x,y,data): 683 684 '''Give 2-theta, azimuth & geometric corr. values for detector x,y position; 684 calibration info in data - only used in integration 685 calibration info in data - only used in integration for detector 2-theta != 0. 685 686 checked OK for ellipses & hyperbola 686 687 This is the slow step in image integration … … 1211 1212 1212 1213 def Make2ThetaAzimuthMap(data,iLim,jLim): #most expensive part of integration! 1213 'Needs a doc string' 1214 #transforms 2D image from x,y space to 2-theta,azimuth space based on detector orientation 1214 '''transforms 2D image from x,y space to 2-theta,azimuth space based on detector orientation 1215 param: dict data: GSAS-II image data object 1216 param: list iLim: boundary along x-pixels 1217 param: list jLim: boundary along y-pixels 1218 returns: array[4,nI,nJ] TA: 2-theta,azimuth, 2 geometric corrections 1219 ''' 1215 1220 pixelSize = data['pixelSize'] 1216 1221 scalex = pixelSize[0]/1000. -
trunk/GSASIIpwdGUI.py
r5254 r5256 6561 6561 mId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,item) 6562 6562 model = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,mId,'Models')) 6563 if len(model['Layers']) == 2: #see if any real layers defined; will be > 2 6564 continue 6563 6565 Substances = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,mId,'Substances'))['Substances'] 6564 6566 x,xr,y = G2pwd.makeSLDprofile(model,Substances) -
trunk/help/gsasII.html
r5253 r5256 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor> 27 <o:Revision>17 3</o:Revision>28 <o:TotalTime> 4810</o:TotalTime>27 <o:Revision>179</o:Revision> 28 <o:TotalTime>5558</o:TotalTime> 29 29 <o:Created>2011-11-28T16:49:00Z</o:Created> 30 <o:LastSaved>2022-03- 25T22:22:00Z</o:LastSaved>30 <o:LastSaved>2022-03-30T20:11:00Z</o:LastSaved> 31 31 <o:Pages>1</o:Pages> 32 <o:Words>1 1865</o:Words>33 <o:Characters> 67637</o:Characters>32 <o:Words>14193</o:Words> 33 <o:Characters>80904</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 <o:Lines> 563</o:Lines>36 <o:Paragraphs>1 58</o:Paragraphs>37 <o:CharactersWithSpaces> 79344</o:CharactersWithSpaces>35 <o:Lines>674</o:Lines> 36 <o:Paragraphs>189</o:Paragraphs> 37 <o:CharactersWithSpaces>94908</o:CharactersWithSpaces> 38 38 <o:Version>16.00</o:Version> 39 39 </o:DocumentProperties> … … 49 49 <w:WordDocument> 50 50 <w:Zoom>148</w:Zoom> 51 <w:SpellingState>Clean</w:SpellingState> 52 <w:GrammarState>Clean</w:GrammarState> 51 53 <w:TrackMoves>false</w:TrackMoves> 52 54 <w:TrackFormatting/> … … 703 705 mso-generic-font-family:swiss; 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… … 1732 1752 text-indent:-.25in;} 1733 1753 @list l7:level4 1734 {mso-level-number-format:alpha-lower; 1735 mso-level-tab-stop:2.0in; 1754 {mso-level-tab-stop:2.0in; 1736 1755 mso-level-number-position:left; 1737 1756 text-indent:-.25in;} … … 1757 1776 text-indent:-.25in;} 1758 1777 @list l8 1759 {mso-list-id:1 580553544;1760 mso-list-template-ids: -615735862;}1778 {mso-list-id:1345286479; 1779 mso-list-template-ids:1682236840;} 1761 1780 @list l8:level1 1762 1781 {mso-level-tab-stop:.5in; … … 1764 1783 text-indent:-.25in;} 1765 1784 @list l8:level2 1766 {mso-level-tab-stop:1.0in;1767 mso-level-number-position:left;1768 text-indent:-.25in;}1769 @list l8:level31770 {mso-level-tab-stop:1.5in;1771 mso-level-number-position:left;1772 text-indent:-.25in;}1773 @list l8:level41774 {mso-level-tab-stop:2.0in;1775 mso-level-number-position:left;1776 text-indent:-.25in;}1777 @list l8:level51778 {mso-level-tab-stop:2.5in;1779 mso-level-number-position:left;1780 text-indent:-.25in;}1781 @list l8:level61782 {mso-level-tab-stop:3.0in;1783 mso-level-number-position:left;1784 text-indent:-.25in;}1785 @list l8:level71786 {mso-level-tab-stop:3.5in;1787 mso-level-number-position:left;1788 text-indent:-.25in;}1789 @list l8:level81790 {mso-level-tab-stop:4.0in;1791 mso-level-number-position:left;1792 text-indent:-.25in;}1793 @list l8:level91794 {mso-level-tab-stop:4.5in;1795 mso-level-number-position:left;1796 text-indent:-.25in;}1797 @list l91798 {mso-list-id:1592473738;1799 mso-list-template-ids:-2051508038;}1800 @list l9:level11801 {mso-level-number-format:bullet;1802 mso-level-text:;1803 mso-level-tab-stop:.5in;1804 mso-level-number-position:left;1805 text-indent:-.25in;1806 mso-ansi-font-size:10.0pt;1807 font-family:Symbol;}1808 @list l9:level21809 1785 {mso-level-number-format:bullet; 1810 1786 mso-level-text:o; … … 1815 1791 font-family:"Courier New"; 1816 1792 mso-bidi-font-family:"Times New Roman";} 1793 @list l8:level3 1794 {mso-level-tab-stop:1.5in; 1795 mso-level-number-position:left; 1796 text-indent:-.25in;} 1797 @list l8:level4 1798 {mso-level-tab-stop:2.0in; 1799 mso-level-number-position:left; 1800 text-indent:-.25in;} 1801 @list l8:level5 1802 {mso-level-tab-stop:2.5in; 1803 mso-level-number-position:left; 1804 text-indent:-.25in;} 1805 @list l8:level6 1806 {mso-level-tab-stop:3.0in; 1807 mso-level-number-position:left; 1808 text-indent:-.25in;} 1809 @list l8:level7 1810 {mso-level-tab-stop:3.5in; 1811 mso-level-number-position:left; 1812 text-indent:-.25in;} 1813 @list l8:level8 1814 {mso-level-tab-stop:4.0in; 1815 mso-level-number-position:left; 1816 text-indent:-.25in;} 1817 @list l8:level9 1818 {mso-level-tab-stop:4.5in; 1819 mso-level-number-position:left; 1820 text-indent:-.25in;} 1821 @list l9 1822 {mso-list-id:1394309879; 1823 mso-list-template-ids:326264828;} 1824 @list l9:level1 1825 {mso-level-tab-stop:none; 1826 mso-level-number-position:left; 1827 text-indent:-.25in;} 1828 @list l9:level2 1829 {mso-level-number-format:alpha-lower; 1830 mso-level-tab-stop:1.0in; 1831 mso-level-number-position:left; 1832 text-indent:-.25in; 1833 mso-ansi-font-size:12.0pt; 1834 font-family:"Times New Roman",serif; 1835 mso-ansi-font-weight:normal; 1836 mso-ansi-font-style:normal;} 1817 1837 @list l9:level3 1838 {mso-level-tab-stop:1.5in; 1839 mso-level-number-position:left; 1840 text-indent:-.25in;} 1841 @list l9:level4 1842 {mso-level-number-format:alpha-lower; 1843 mso-level-tab-stop:2.0in; 1844 mso-level-number-position:left; 1845 text-indent:-.25in;} 1846 @list l9:level5 1847 {mso-level-tab-stop:2.5in; 1848 mso-level-number-position:left; 1849 text-indent:-.25in;} 1850 @list l9:level6 1851 {mso-level-tab-stop:3.0in; 1852 mso-level-number-position:left; 1853 text-indent:-.25in;} 1854 @list l9:level7 1855 {mso-level-tab-stop:3.5in; 1856 mso-level-number-position:left; 1857 text-indent:-.25in;} 1858 @list l9:level8 1859 {mso-level-tab-stop:4.0in; 1860 mso-level-number-position:left; 1861 text-indent:-.25in;} 1862 @list l9:level9 1863 {mso-level-tab-stop:4.5in; 1864 mso-level-number-position:left; 1865 text-indent:-.25in;} 1866 @list l10 1867 {mso-list-id:1510100798; 1868 mso-list-template-ids:326264828;} 1869 @list l10:level1 1870 {mso-level-tab-stop:none; 1871 mso-level-number-position:left; 1872 margin-left:.75in; 1873 text-indent:-.25in;} 1874 @list l10:level2 1875 {mso-level-number-format:alpha-lower; 1876 mso-level-tab-stop:1.25in; 1877 mso-level-number-position:left; 1878 margin-left:1.25in; 1879 text-indent:-.25in; 1880 mso-ansi-font-size:12.0pt; 1881 font-family:"Times New Roman",serif; 1882 mso-ansi-font-weight:normal; 1883 mso-ansi-font-style:normal;} 1884 @list l10:level3 1885 {mso-level-tab-stop:1.75in; 1886 mso-level-number-position:left; 1887 margin-left:1.75in; 1888 text-indent:-.25in;} 1889 @list l10:level4 1890 {mso-level-number-format:alpha-lower; 1891 mso-level-tab-stop:2.25in; 1892 mso-level-number-position:left; 1893 margin-left:2.25in; 1894 text-indent:-.25in;} 1895 @list l10:level5 1896 {mso-level-tab-stop:2.75in; 1897 mso-level-number-position:left; 1898 margin-left:2.75in; 1899 text-indent:-.25in;} 1900 @list l10:level6 1901 {mso-level-tab-stop:3.25in; 1902 mso-level-number-position:left; 1903 margin-left:3.25in; 1904 text-indent:-.25in;} 1905 @list l10:level7 1906 {mso-level-tab-stop:3.75in; 1907 mso-level-number-position:left; 1908 margin-left:3.75in; 1909 text-indent:-.25in;} 1910 @list l10:level8 1911 {mso-level-tab-stop:4.25in; 1912 mso-level-number-position:left; 1913 margin-left:4.25in; 1914 text-indent:-.25in;} 1915 @list l10:level9 1916 {mso-level-tab-stop:4.75in; 1917 mso-level-number-position:left; 1918 margin-left:4.75in; 1919 text-indent:-.25in;} 1920 @list l11 1921 {mso-list-id:1580553544; 1922 mso-list-template-ids:-615735862;} 1923 @list l11:level1 1924 {mso-level-tab-stop:.5in; 1925 mso-level-number-position:left; 1926 text-indent:-.25in;} 1927 @list l11:level2 1928 {mso-level-tab-stop:1.0in; 1929 mso-level-number-position:left; 1930 text-indent:-.25in;} 1931 @list l11:level3 1932 {mso-level-tab-stop:1.5in; 1933 mso-level-number-position:left; 1934 text-indent:-.25in;} 1935 @list l11:level4 1936 {mso-level-tab-stop:2.0in; 1937 mso-level-number-position:left; 1938 text-indent:-.25in;} 1939 @list l11:level5 1940 {mso-level-tab-stop:2.5in; 1941 mso-level-number-position:left; 1942 text-indent:-.25in;} 1943 @list l11:level6 1944 {mso-level-tab-stop:3.0in; 1945 mso-level-number-position:left; 1946 text-indent:-.25in;} 1947 @list l11:level7 1948 {mso-level-tab-stop:3.5in; 1949 mso-level-number-position:left; 1950 text-indent:-.25in;} 1951 @list l11:level8 1952 {mso-level-tab-stop:4.0in; 1953 mso-level-number-position:left; 1954 text-indent:-.25in;} 1955 @list l11:level9 1956 {mso-level-tab-stop:4.5in; 1957 mso-level-number-position:left; 1958 text-indent:-.25in;} 1959 @list l12 1960 {mso-list-id:1592473738; 1961 mso-list-template-ids:-2051508038;} 1962 @list l12:level1 1818 1963 {mso-level-number-format:bullet; 1819 mso-level-text: ;1820 mso-level-tab-stop: 1.5in;1964 mso-level-text:; 1965 mso-level-tab-stop:.5in; 1821 1966 mso-level-number-position:left; 1822 1967 text-indent:-.25in; 1823 1968 mso-ansi-font-size:10.0pt; 1824 font-family:Wingdings;} 1825 @list l9:level4 1826 {mso-level-number-format:bullet; 1827 mso-level-text:; 1828 mso-level-tab-stop:2.0in; 1829 mso-level-number-position:left; 1830 text-indent:-.25in; 1831 mso-ansi-font-size:10.0pt; 1832 font-family:Wingdings;} 1833 @list l9:level5 1834 {mso-level-number-format:bullet; 1835 mso-level-text:; 1836 mso-level-tab-stop:2.5in; 1837 mso-level-number-position:left; 1838 text-indent:-.25in; 1839 mso-ansi-font-size:10.0pt; 1840 font-family:Wingdings;} 1841 @list l9:level6 1842 {mso-level-number-format:bullet; 1843 mso-level-text:; 1844 mso-level-tab-stop:3.0in; 1845 mso-level-number-position:left; 1846 text-indent:-.25in; 1847 mso-ansi-font-size:10.0pt; 1848 font-family:Wingdings;} 1849 @list l9:level7 1850 {mso-level-number-format:bullet; 1851 mso-level-text:; 1852 mso-level-tab-stop:3.5in; 1853 mso-level-number-position:left; 1854 text-indent:-.25in; 1855 mso-ansi-font-size:10.0pt; 1856 font-family:Wingdings;} 1857 @list l9:level8 1858 {mso-level-number-format:bullet; 1859 mso-level-text:; 1860 mso-level-tab-stop:4.0in; 1861 mso-level-number-position:left; 1862 text-indent:-.25in; 1863 mso-ansi-font-size:10.0pt; 1864 font-family:Wingdings;} 1865 @list l9:level9 1866 {mso-level-number-format:bullet; 1867 mso-level-text:; 1868 mso-level-tab-stop:4.5in; 1869 mso-level-number-position:left; 1870 text-indent:-.25in; 1871 mso-ansi-font-size:10.0pt; 1872 font-family:Wingdings;} 1873 @list l10 1874 {mso-list-id:1734962708; 1875 mso-list-template-ids:-2097672882;} 1876 @list l10:level1 1877 {mso-level-tab-stop:.5in; 1878 mso-level-number-position:left; 1879 text-indent:-.25in;} 1880 @list l10:level2 1969 font-family:Symbol;} 1970 @list l12:level2 1881 1971 {mso-level-number-format:bullet; 1882 1972 mso-level-text:o; … … 1887 1977 font-family:"Courier New"; 1888 1978 mso-bidi-font-family:"Times New Roman";} 1889 @list l10:level3 1979 @list l12:level3 1980 {mso-level-number-format:bullet; 1981 mso-level-text:; 1982 mso-level-tab-stop:1.5in; 1983 mso-level-number-position:left; 1984 text-indent:-.25in; 1985 mso-ansi-font-size:10.0pt; 1986 font-family:Wingdings;} 1987 @list l12:level4 1988 {mso-level-number-format:bullet; 1989 mso-level-text:; 1990 mso-level-tab-stop:2.0in; 1991 mso-level-number-position:left; 1992 text-indent:-.25in; 1993 mso-ansi-font-size:10.0pt; 1994 font-family:Wingdings;} 1995 @list l12:level5 1996 {mso-level-number-format:bullet; 1997 mso-level-text:; 1998 mso-level-tab-stop:2.5in; 1999 mso-level-number-position:left; 2000 text-indent:-.25in; 2001 mso-ansi-font-size:10.0pt; 2002 font-family:Wingdings;} 2003 @list l12:level6 2004 {mso-level-number-format:bullet; 2005 mso-level-text:; 2006 mso-level-tab-stop:3.0in; 2007 mso-level-number-position:left; 2008 text-indent:-.25in; 2009 mso-ansi-font-size:10.0pt; 2010 font-family:Wingdings;} 2011 @list l12:level7 2012 {mso-level-number-format:bullet; 2013 mso-level-text:; 2014 mso-level-tab-stop:3.5in; 2015 mso-level-number-position:left; 2016 text-indent:-.25in; 2017 mso-ansi-font-size:10.0pt; 2018 font-family:Wingdings;} 2019 @list l12:level8 2020 {mso-level-number-format:bullet; 2021 mso-level-text:; 2022 mso-level-tab-stop:4.0in; 2023 mso-level-number-position:left; 2024 text-indent:-.25in; 2025 mso-ansi-font-size:10.0pt; 2026 font-family:Wingdings;} 2027 @list l12:level9 2028 {mso-level-number-format:bullet; 2029 mso-level-text:; 2030 mso-level-tab-stop:4.5in; 2031 mso-level-number-position:left; 2032 text-indent:-.25in; 2033 mso-ansi-font-size:10.0pt; 2034 font-family:Wingdings;} 2035 @list l13 2036 {mso-list-id:1734962708; 2037 mso-list-template-ids:-2097672882;} 2038 @list l13:level1 2039 {mso-level-tab-stop:.5in; 2040 mso-level-number-position:left; 2041 text-indent:-.25in;} 2042 @list l13:level2 2043 {mso-level-number-format:bullet; 2044 mso-level-text:o; 2045 mso-level-tab-stop:1.0in; 2046 mso-level-number-position:left; 2047 text-indent:-.25in; 2048 mso-ansi-font-size:10.0pt; 2049 font-family:"Courier New"; 2050 mso-bidi-font-family:"Times New Roman";} 2051 @list l13:level3 1890 2052 {mso-level-tab-stop:1.5in; 1891 2053 mso-level-number-position:left; 1892 2054 text-indent:-.25in;} 1893 @list l1 0:level42055 @list l13:level4 1894 2056 {mso-level-tab-stop:2.0in; 1895 2057 mso-level-number-position:left; 1896 2058 text-indent:-.25in;} 1897 @list l1 0:level52059 @list l13:level5 1898 2060 {mso-level-tab-stop:2.5in; 1899 2061 mso-level-number-position:left; 1900 2062 text-indent:-.25in;} 1901 @list l1 0:level62063 @list l13:level6 1902 2064 {mso-level-tab-stop:3.0in; 1903 2065 mso-level-number-position:left; 1904 2066 text-indent:-.25in;} 1905 @list l1 0:level72067 @list l13:level7 1906 2068 {mso-level-tab-stop:3.5in; 1907 2069 mso-level-number-position:left; 1908 2070 text-indent:-.25in;} 1909 @list l1 0:level82071 @list l13:level8 1910 2072 {mso-level-tab-stop:4.0in; 1911 2073 mso-level-number-position:left; 1912 2074 text-indent:-.25in;} 1913 @list l1 0:level92075 @list l13:level9 1914 2076 {mso-level-tab-stop:4.5in; 1915 2077 mso-level-number-position:left; 1916 2078 text-indent:-.25in;} 1917 @list l1 12079 @list l14 1918 2080 {mso-list-id:1773695911; 1919 2081 mso-list-type:hybrid; 1920 2082 mso-list-template-ids:-1704541642 595615172 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1921 @list l1 1:level12083 @list l14:level1 1922 2084 {mso-level-tab-stop:none; 1923 2085 mso-level-number-position:left; 1924 2086 margin-left:.75in; 1925 2087 text-indent:-.25in;} 1926 @list l1 1:level22088 @list l14:level2 1927 2089 {mso-level-number-format:alpha-lower; 1928 2090 mso-level-tab-stop:none; … … 1930 2092 margin-left:1.25in; 1931 2093 text-indent:-.25in;} 1932 @list l1 1:level32094 @list l14:level3 1933 2095 {mso-level-number-format:roman-lower; 1934 2096 mso-level-tab-stop:none; … … 1936 2098 margin-left:1.75in; 1937 2099 text-indent:-9.0pt;} 1938 @list l1 1:level42100 @list l14:level4 1939 2101 {mso-level-tab-stop:none; 1940 2102 mso-level-number-position:left; 1941 2103 margin-left:2.25in; 1942 2104 text-indent:-.25in;} 1943 @list l1 1:level52105 @list l14:level5 1944 2106 {mso-level-number-format:alpha-lower; 1945 2107 mso-level-tab-stop:none; … … 1947 2109 margin-left:2.75in; 1948 2110 text-indent:-.25in;} 1949 @list l1 1:level62111 @list l14:level6 1950 2112 {mso-level-number-format:roman-lower; 1951 2113 mso-level-tab-stop:none; … … 1953 2115 margin-left:3.25in; 1954 2116 text-indent:-9.0pt;} 1955 @list l1 1:level72117 @list l14:level7 1956 2118 {mso-level-tab-stop:none; 1957 2119 mso-level-number-position:left; 1958 2120 margin-left:3.75in; 1959 2121 text-indent:-.25in;} 1960 @list l1 1:level82122 @list l14:level8 1961 2123 {mso-level-number-format:alpha-lower; 1962 2124 mso-level-tab-stop:none; … … 1964 2126 margin-left:4.25in; 1965 2127 text-indent:-.25in;} 1966 @list l1 1:level92128 @list l14:level9 1967 2129 {mso-level-number-format:roman-lower; 1968 2130 mso-level-tab-stop:none; … … 1970 2132 margin-left:4.75in; 1971 2133 text-indent:-9.0pt;} 1972 @list l1 22134 @list l15 1973 2135 {mso-list-id:1840269000; 1974 2136 mso-list-type:hybrid; 1975 2137 mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1976 @list l1 2:level12138 @list l15:level1 1977 2139 {mso-level-tab-stop:none; 1978 2140 mso-level-number-position:left; 1979 2141 text-indent:-.25in;} 1980 @list l1 2:level22142 @list l15:level2 1981 2143 {mso-level-number-format:alpha-lower; 1982 2144 mso-level-tab-stop:none; 1983 2145 mso-level-number-position:left; 1984 2146 text-indent:-.25in;} 1985 @list l1 2:level32147 @list l15:level3 1986 2148 {mso-level-tab-stop:1.5in; 1987 2149 mso-level-number-position:left; 1988 2150 text-indent:-.25in;} 1989 @list l1 2:level42151 @list l15:level4 1990 2152 {mso-level-tab-stop:2.0in; 1991 2153 mso-level-number-position:left; 1992 2154 text-indent:-.25in;} 1993 @list l1 2:level52155 @list l15:level5 1994 2156 {mso-level-tab-stop:2.5in; 1995 2157 mso-level-number-position:left; 1996 2158 text-indent:-.25in;} 1997 @list l1 2:level62159 @list l15:level6 1998 2160 {mso-level-tab-stop:3.0in; 1999 2161 mso-level-number-position:left; 2000 2162 text-indent:-.25in;} 2001 @list l1 2:level72163 @list l15:level7 2002 2164 {mso-level-tab-stop:3.5in; 2003 2165 mso-level-number-position:left; 2004 2166 text-indent:-.25in;} 2005 @list l1 2:level82167 @list l15:level8 2006 2168 {mso-level-tab-stop:4.0in; 2007 2169 mso-level-number-position:left; 2008 2170 text-indent:-.25in;} 2009 @list l1 2:level92171 @list l15:level9 2010 2172 {mso-level-tab-stop:4.5in; 2011 2173 mso-level-number-position:left; 2012 2174 text-indent:-.25in;} 2013 @list l13 2175 @list l16 2176 {mso-list-id:1842507328; 2177 mso-list-type:hybrid; 2178 mso-list-template-ids:-1318174824 -1646342092 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2179 @list l16:level1 2180 {mso-level-tab-stop:none; 2181 mso-level-number-position:left; 2182 text-indent:-.25in;} 2183 @list l16:level2 2184 {mso-level-number-format:alpha-lower; 2185 mso-level-tab-stop:none; 2186 mso-level-number-position:left; 2187 text-indent:-.25in;} 2188 @list l16:level3 2189 {mso-level-number-format:roman-lower; 2190 mso-level-tab-stop:none; 2191 mso-level-number-position:right; 2192 text-indent:-9.0pt;} 2193 @list l16:level4 2194 {mso-level-tab-stop:none; 2195 mso-level-number-position:left; 2196 text-indent:-.25in;} 2197 @list l16:level5 2198 {mso-level-number-format:alpha-lower; 2199 mso-level-tab-stop:none; 2200 mso-level-number-position:left; 2201 text-indent:-.25in;} 2202 @list l16:level6 2203 {mso-level-number-format:roman-lower; 2204 mso-level-tab-stop:none; 2205 mso-level-number-position:right; 2206 text-indent:-9.0pt;} 2207 @list l16:level7 2208 {mso-level-tab-stop:none; 2209 mso-level-number-position:left; 2210 text-indent:-.25in;} 2211 @list l16:level8 2212 {mso-level-number-format:alpha-lower; 2213 mso-level-tab-stop:none; 2214 mso-level-number-position:left; 2215 text-indent:-.25in;} 2216 @list l16:level9 2217 {mso-level-number-format:roman-lower; 2218 mso-level-tab-stop:none; 2219 mso-level-number-position:right; 2220 text-indent:-9.0pt;} 2221 @list l17 2014 2222 {mso-list-id:1949777749; 2015 2223 mso-list-template-ids:-863108910;} 2016 @list l1 3:level12224 @list l17:level1 2017 2225 {mso-level-tab-stop:.5in; 2018 2226 mso-level-number-position:left; 2019 2227 text-indent:-.25in;} 2020 @list l1 3:level22228 @list l17:level2 2021 2229 {mso-level-tab-stop:1.0in; 2022 2230 mso-level-number-position:left; 2023 2231 text-indent:-.25in;} 2024 @list l1 3:level32232 @list l17:level3 2025 2233 {mso-level-tab-stop:1.5in; 2026 2234 mso-level-number-position:left; 2027 2235 text-indent:-.25in;} 2028 @list l1 3:level42236 @list l17:level4 2029 2237 {mso-level-tab-stop:2.0in; 2030 2238 mso-level-number-position:left; 2031 2239 text-indent:-.25in;} 2032 @list l1 3:level52240 @list l17:level5 2033 2241 {mso-level-tab-stop:2.5in; 2034 2242 mso-level-number-position:left; 2035 2243 text-indent:-.25in;} 2036 @list l1 3:level62244 @list l17:level6 2037 2245 {mso-level-tab-stop:3.0in; 2038 2246 mso-level-number-position:left; 2039 2247 text-indent:-.25in;} 2040 @list l1 3:level72248 @list l17:level7 2041 2249 {mso-level-tab-stop:3.5in; 2042 2250 mso-level-number-position:left; 2043 2251 text-indent:-.25in;} 2044 @list l1 3:level82252 @list l17:level8 2045 2253 {mso-level-tab-stop:4.0in; 2046 2254 mso-level-number-position:left; 2047 2255 text-indent:-.25in;} 2048 @list l1 3:level92256 @list l17:level9 2049 2257 {mso-level-tab-stop:4.5in; 2050 2258 mso-level-number-position:left; 2051 2259 text-indent:-.25in;} 2052 @list l1 42260 @list l18 2053 2261 {mso-list-id:2021002967; 2054 2262 mso-list-template-ids:449459044;} 2055 @list l1 4:level12263 @list l18:level1 2056 2264 {mso-level-tab-stop:.5in; 2057 2265 mso-level-number-position:left; 2058 2266 text-indent:-.25in;} 2059 @list l1 4:level22267 @list l18:level2 2060 2268 {mso-level-tab-stop:1.0in; 2061 2269 mso-level-number-position:left; 2062 2270 text-indent:-.25in;} 2063 @list l1 4:level32271 @list l18:level3 2064 2272 {mso-level-tab-stop:1.5in; 2065 2273 mso-level-number-position:left; 2066 2274 text-indent:-.25in;} 2067 @list l1 4:level42275 @list l18:level4 2068 2276 {mso-level-tab-stop:2.0in; 2069 2277 mso-level-number-position:left; 2070 2278 text-indent:-.25in;} 2071 @list l1 4:level52279 @list l18:level5 2072 2280 {mso-level-tab-stop:2.5in; 2073 2281 mso-level-number-position:left; 2074 2282 text-indent:-.25in;} 2075 @list l1 4:level62283 @list l18:level6 2076 2284 {mso-level-tab-stop:3.0in; 2077 2285 mso-level-number-position:left; 2078 2286 text-indent:-.25in;} 2079 @list l1 4:level72287 @list l18:level7 2080 2288 {mso-level-tab-stop:3.5in; 2081 2289 mso-level-number-position:left; 2082 2290 text-indent:-.25in;} 2083 @list l1 4:level82291 @list l18:level8 2084 2292 {mso-level-tab-stop:4.0in; 2085 2293 mso-level-number-position:left; 2086 2294 text-indent:-.25in;} 2087 @list l1 4:level92295 @list l18:level9 2088 2296 {mso-level-tab-stop:4.5in; 2089 2297 mso-level-number-position:left; 2090 2298 text-indent:-.25in;} 2091 @list l15 2299 @list l19 2300 {mso-list-id:2052536215; 2301 mso-list-template-ids:326264828;} 2302 @list l19:level1 2303 {mso-level-tab-stop:none; 2304 mso-level-number-position:left; 2305 margin-left:.75in; 2306 text-indent:-.25in;} 2307 @list l19:level2 2308 {mso-level-number-format:alpha-lower; 2309 mso-level-tab-stop:1.25in; 2310 mso-level-number-position:left; 2311 margin-left:1.25in; 2312 text-indent:-.25in; 2313 mso-ansi-font-size:12.0pt; 2314 font-family:"Times New Roman",serif; 2315 mso-ansi-font-weight:normal; 2316 mso-ansi-font-style:normal;} 2317 @list l19:level3 2318 {mso-level-tab-stop:1.75in; 2319 mso-level-number-position:left; 2320 margin-left:1.75in; 2321 text-indent:-.25in;} 2322 @list l19:level4 2323 {mso-level-number-format:alpha-lower; 2324 mso-level-tab-stop:2.25in; 2325 mso-level-number-position:left; 2326 margin-left:2.25in; 2327 text-indent:-.25in;} 2328 @list l19:level5 2329 {mso-level-tab-stop:2.75in; 2330 mso-level-number-position:left; 2331 margin-left:2.75in; 2332 text-indent:-.25in;} 2333 @list l19:level6 2334 {mso-level-tab-stop:3.25in; 2335 mso-level-number-position:left; 2336 margin-left:3.25in; 2337 text-indent:-.25in;} 2338 @list l19:level7 2339 {mso-level-tab-stop:3.75in; 2340 mso-level-number-position:left; 2341 margin-left:3.75in; 2342 text-indent:-.25in;} 2343 @list l19:level8 2344 {mso-level-tab-stop:4.25in; 2345 mso-level-number-position:left; 2346 margin-left:4.25in; 2347 text-indent:-.25in;} 2348 @list l19:level9 2349 {mso-level-tab-stop:4.75in; 2350 mso-level-number-position:left; 2351 margin-left:4.75in; 2352 text-indent:-.25in;} 2353 @list l20 2092 2354 {mso-list-id:2095858496; 2093 2355 mso-list-type:hybrid; 2094 2356 mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2095 @list l 15:level12357 @list l20:level1 2096 2358 {mso-level-tab-stop:none; 2097 2359 mso-level-number-position:left; 2098 2360 text-indent:-.25in;} 2099 @list l 15:level22361 @list l20:level2 2100 2362 {mso-level-tab-stop:1.0in; 2101 2363 mso-level-number-position:left; 2102 2364 text-indent:-.25in;} 2103 @list l 15:level32365 @list l20:level3 2104 2366 {mso-level-tab-stop:1.5in; 2105 2367 mso-level-number-position:left; 2106 2368 text-indent:-.25in;} 2107 @list l 15:level42369 @list l20:level4 2108 2370 {mso-level-tab-stop:2.0in; 2109 2371 mso-level-number-position:left; 2110 2372 text-indent:-.25in;} 2111 @list l 15:level52373 @list l20:level5 2112 2374 {mso-level-tab-stop:2.5in; 2113 2375 mso-level-number-position:left; 2114 2376 text-indent:-.25in;} 2115 @list l 15:level62377 @list l20:level6 2116 2378 {mso-level-tab-stop:3.0in; 2117 2379 mso-level-number-position:left; 2118 2380 text-indent:-.25in;} 2119 @list l 15:level72381 @list l20:level7 2120 2382 {mso-level-tab-stop:3.5in; 2121 2383 mso-level-number-position:left; 2122 2384 text-indent:-.25in;} 2123 @list l 15:level82385 @list l20:level8 2124 2386 {mso-level-tab-stop:4.0in; 2125 2387 mso-level-number-position:left; 2126 2388 text-indent:-.25in;} 2127 @list l 15:level92389 @list l20:level9 2128 2390 {mso-level-tab-stop:4.5in; 2129 2391 mso-level-number-position:left; … … 2254 2516 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 2255 2517 "Times New Roman"'>The data tree shows contents of a GSAS-II project (which can 2256 be read or saved as a .gpx file) in a hierarchical view. Clicking on any item 2257 in the tree opens that information on the right side of the window in the 2258 "Data Editing" section, where information in that item can be viewed 2259 or edited. For example, the <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">"Sample 2260 Parameters"</a> item under a ‘PWDR’ entry contains information about how 2261 data were collected, such as the sample temperature <a 2262 href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see below)</a>. The arrow keys 2263 (up & down) move the selection to successive entries in the data tree; both 2264 the data window and the associated plot (if any) will change.<o:p></o:p></span></p> 2518 be read or saved as a .<span class=SpellE>gpx</span> file) in a hierarchical 2519 view. Clicking on any item in the tree opens that information on the right side 2520 of the window in the "Data Editing" section, where information in 2521 that item can be viewed or edited. For example, the <a 2522 href="gsasII-pwdr.html#PWDR_Sample_Parameters">"Sample Parameters"</a> 2523 item under a ‘PWDR’ entry contains information about how data were collected, 2524 such as the sample temperature <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see 2525 below)</a>. The arrow keys (up & down) move the selection to successive 2526 entries in the data tree; both the data window and the associated plot (if any) 2527 will change.<o:p></o:p></span></p> 2265 2528 2266 2529 <h4 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What … … 2323 2586 2324 2587 <p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><img 2325 border=0 width=727 height=55 id="_x0000_i1 089" src=graphbar.jpg2588 border=0 width=727 height=55 id="_x0000_i1115" src=graphbar.jpg 2326 2589 alt="toolbar on plots"></span></p> 2327 2590 … … 2419 2682 2420 2683 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2421 "Times New Roman"'>{less than}+{greater than}</span></b><span style='mso-fareast-font-family:2422 "Times New Roman"'><o:p></o:p></span></p>2684 "Times New Roman"'>{less <span class=GramE>than}+</span>{greater than}</span></b><span 2685 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2423 2686 2424 2687 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2427 2690 2428 2691 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2429 "Times New Roman"'>{greater than}+{less than}</span></b><span style='mso-fareast-font-family:2430 "Times New Roman"'><o:p></o:p></span></p>2692 "Times New Roman"'>{greater <span class=GramE>than}+</span>{less than}</span></b><span 2693 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2431 2694 2432 2695 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2435 2698 2436 2699 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2437 "Times New Roman"'>{up arrow} /{down arrow}</span></b><span style='mso-fareast-font-family:2438 "Times New Roman"'><o:p></o:p></span></p>2700 "Times New Roman"'>{up arrow}<span class=GramE>/{</span>down arrow}</span></b><span 2701 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2439 2702 2440 2703 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2443 2706 2444 2707 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2445 "Times New Roman"'>{down arrow} /{up arrow}</span></b><span style='mso-fareast-font-family:2446 "Times New Roman"'><o:p></o:p></span></p>2708 "Times New Roman"'>{down arrow}<span class=GramE>/{</span>up arrow}</span></b><span 2709 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2447 2710 2448 2711 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2451 2714 2452 2715 <p class=MsoNormal style='margin-left:.5in'>Below the toolbar may be a status 2453 bar that on the left may show either an instruction for a keyed input or a pull 2454 down selection of keyed input; on the right may be displayed position dependent 2455 information that is updated as the mouse is moved over the plot region.</p> 2716 bar that on the left may show either an instruction for a keyed input or a <span 2717 class=GramE>pull down</span> selection of keyed input; on the right may be 2718 displayed position dependent information that is updated as the mouse is moved 2719 over the plot region.</p> 2456 2720 2457 2721 <div class=MsoNormal align=center style='text-align:center'><span … … 2473 2737 2474 2738 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2475 margin-left:.7in;text-indent:-.25in;mso-list:l 3level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span2739 margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span 2476 2740 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2477 2741 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span … … 2484 2748 2485 2749 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2486 "Times New Roman"'>Open a previously saved GSAS-II project file 2487 ({project}.gpx). If you currently have a project file open, you are asked if it 2488 is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p>2750 "Times New Roman"'>Open a previously saved GSAS-II project file ({project}.<span 2751 class=SpellE>gpx</span>). If you currently have a project file open, you are 2752 asked if it is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p> 2489 2753 2490 2754 <p style='margin-left:.9in'>Note that as files are saved, copies of the 2491 previous version are saved as backup files, named as {project}.bak{<i>i</i>}.gpx, 2492 where <i>i</i> starts as 0 and is increased after each save operation. NB: you 2493 may open a backup .gpx file (e.g. name.bak3.gpx) to return to a previous 2755 previous version are saved as backup files, named as {project}.<span 2756 class=SpellE>bak</span>{<span class=SpellE><i>i</i></span>}.<span class=SpellE>gpx</span>, 2757 where <span class=SpellE><i>i</i></span> starts as 0 and is increased after 2758 each save operation. NB: you may open a backup .<span class=SpellE>gpx</span> 2759 file (<span class=GramE>e.g.</span> name.bak3.gpx) to return to a previous 2494 2760 version of your project, but if you do so, it is best to immediately use the <b'>Save 2495 As... menu command (you may wish to use name.gpx to overwrite the current2496 version or select a new name.) If you forget specify a project name, then2497 name.bak3 will be considered the project name and backups will then be named2498 name.bak3.bak0.gpx, etc.</p>2761 As... menu command (you may wish to use <span class=SpellE>name.gpx</span> to 2762 overwrite the current version or select a new name.) If you forget <span 2763 class=GramE>specify</span> a project name, then name.bak3 will be considered 2764 the project name and backups will then be named name.bak3.bak0.gpx, etc.</p> 2499 2765 2500 2766 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2546 2812 2547 2813 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2548 margin-left:.7in;text-indent:-.25in;mso-list:l 3level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span2814 margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span 2549 2815 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2550 2816 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span … … 2567 2833 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2568 2834 "Times New Roman"'>Form the sum of previously read powder patterns; each with a 2569 multiplier. Can be used to accumulate data, subtract background or empty 2570 container patterns, etc. Patterns used to form the sum must be of identical 2571 range and step size. Result is a new PWDR entry in the GSAS-II data tree. <o:p></o:p></span></p> 2835 multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span> 2836 or empty container patterns, etc. Patterns used to form the sum must be of 2837 identical range and step size. Result is a new PWDR entry in the GSAS-II data 2838 tree. <o:p></o:p></span></p> 2572 2839 2573 2840 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2577 2844 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2578 2845 "Times New Roman"'>Form the sum of previously read 2-D images; each with a 2579 multiplier. Can be used to accumulate data, subtract background or empty2580 container patterns, etc. Images used to form the sum must be of identical size 2581 and source. Result is a new IMG entry in the GSAS-II data tree, and a GSAS-II 2582 image file is written for future use. <o:p></o:p></span></p>2846 multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span> 2847 or empty container patterns, etc. Images used to form the sum must be of 2848 identical size and source. Result is a new IMG entry in the GSAS-II data tree, 2849 and a GSAS-II image file is written for future use. <o:p></o:p></span></p> 2583 2850 2584 2851 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2593 2860 enter the space group symbol and then the lattice parameters. <br> 2594 2861 Note that nonstandard space group symbols are permitted; space group names must 2595 have spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’). <o:p></o:p></span></p> 2862 have spaces between the axial fields (<span class=GramE>e.g.</span> use ‘P n a 2863 21’ not ‘Pna21’). <o:p></o:p></span></p> 2596 2864 2597 2865 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2609 2877 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2610 2878 "Times New Roman"'>Rename a histogram entry. This should only be done before 2611 the histogram is used in any phases: e.g. only rename data immediately after2612 reading. <o:p></o:p></span></p>2879 the histogram is used in any phases: <span class=GramE>e.g.</span> only rename 2880 data immediately after reading. <o:p></o:p></span></p> 2613 2881 2614 2882 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2618 2886 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2619 2887 "Times New Roman"'>This will remove an item from the data tree. A dialog box with 2620 a list of choices for histograms is presented. Be sure to remove a histograms 2621 from all phases before deleting it from the tree. <o:p></o:p></span></p> 2888 a list of choices for histograms is presented. Be sure to remove a <span 2889 class=GramE>histograms</span> from all phases before deleting it from the tree. 2890 <o:p></o:p></span></p> 2622 2891 2623 2892 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2638 2907 2639 2908 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2640 margin-left:.7in;text-indent:-.25in;mso-list:l 3level1 lfo1;tab-stops:list .5in'><a2909 margin-left:.7in;text-indent:-.25in;mso-list:l4 level1 lfo1;tab-stops:list .5in'><a 2641 2910 name="Calculate_menu"><![if !supportLists]><span style='mso-fareast-font-family: 2642 2911 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> … … 2656 2925 2657 2926 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2658 "Times New Roman"'>View LS parms</span></b><span style='mso-fareast-font-family:2659 "Times New Roman"'> <o:p></o:p></span></p>2927 "Times New Roman"'>View LS <span class=SpellE>parms</span></span></b><span 2928 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 2660 2929 2661 2930 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2664 2933 indicate parameters that are not refinable. The total number of refined 2665 2934 parameters is also shown at the top of the list. The value of each parameter is 2666 also given. The parameter names are of the form ‘ p:h:name:id’ where ‘p’ is the2667 phase index, ‘h’ is the histogram index and ‘id’ is the item index (if needed). 2668 Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>2935 also given. The parameter names are of the form ‘<span class=SpellE>p:h:name:id</span>’ 2936 where ‘p’ is the phase index, ‘h’ is the histogram index and ‘id’ is the item 2937 index (if needed). Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p> 2669 2938 2670 2939 <p style='margin-left:.9in'>Note that for atom positions, the coordinate values 2671 (named as ‘p::A<i>w</i>:n’, where p is the phase number, n is the atom number 2672 and <i>w</i> is x, y or z) is not a refinable parameter, but the shift in the 2673 value is. The refined parameters are ‘p::A<i>w</i>:n’. The reason this is done 2674 is that by treating an atom position as x+dx,y+dy,z+dz where the “d” values 2940 (named as ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’, 2941 where p is the phase number, n is the atom number and <i>w</i> is x, y or z) is 2942 not a refinable parameter, but the shift in the value is. The refined 2943 parameters are ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’. 2944 The reason this is done is that by treating an atom position as <span 2945 class=SpellE>x+<span class=GramE>dx,y</span>+dy,z+dz</span> where the “d” values 2675 2946 indicate shifts from the starting position and the shifts are refined rather 2676 than the x,y, or z values is that this simplifies symmetry constraints. As an 2677 example, suppose we have an atom on a symmetry constrained site, x,1/2-x,z. The 2678 process needed to define this constraint, so that if x moves positively y has 2679 to move negatively by the same amount would be messy. With refinement of 2680 shifts, all we need to do is constrain dy (‘0::dAy:n’) to be equal to -dx 2681 (-1*‘0::dAx:n’). </p> 2947 than the <span class=SpellE>x,y</span>, or z values is that this simplifies 2948 symmetry constraints. As an example, suppose we have an atom on a symmetry 2949 constrained site, x,1/2-<span class=GramE>x,z.</span> The process needed to define 2950 this constraint, so that if x moves positively y <span class=GramE>has to</span> 2951 move negatively by the same amount would be messy. With refinement of shifts, 2952 all we need to do is constrain <span class=SpellE>dy</span> (‘<span 2953 class=GramE>0::</span><span class=SpellE>dAy:n</span>’) to be equal to -dx 2954 (-1*‘0::<span class=SpellE>dAx:n</span>’). </p> 2682 2955 2683 2956 <p style='margin-left:.9in'>Press the window exit button to exit this dialog … … 2703 2976 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><span 2704 2977 style='mso-tab-count:1'> </span><span style='mso-spacerun:yes'> 2705 </span><b>Run Fprime<o:p></o:p></b></span></p>2978 </span><b>Run <span class=SpellE>Fprime</span><o:p></o:p></b></span></p> 2706 2979 2707 2980 <p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family: 2708 "Times New Roman"'>This run the utility routine Fprime that displays real and2709 imaginary components of the x-ray form factors for user selected elements as a 2710 function of wavelength/energy. Allows an informed choice of wavelength for 2711 resonant x-ray scattering experiments<o:p></o:p></span></p>2981 "Times New Roman"'>This run the utility routine <span class=SpellE>Fprime</span> 2982 that displays real and imaginary components of the x-ray form factors for user 2983 selected elements as a function of wavelength/energy. Allows an informed choice 2984 of wavelength for resonant x-ray scattering experiments<o:p></o:p></span></p> 2712 2985 2713 2986 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 2720 2993 2721 2994 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: 2722 "Times New Roman"'>Run PlotXNFF<o:p></o:p></span></b></p>2995 "Times New Roman"'>Run <span class=SpellE>PlotXNFF</span><o:p></o:p></span></b></p> 2723 2996 2724 2997 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family: 2725 "Times New Roman"'>This runs the utility routine PlotXNFF which displays2726 resonant (if any) neutron scattering lengths for all isotopes of a selected 2727 element. It also displays the x-ray and magnetic neutron form factors for all 2728 valences (if any) for this element.<o:p></o:p></span></p>2998 "Times New Roman"'>This runs the utility routine <span class=SpellE>PlotXNFF</span> 2999 which displays resonant (if any) neutron scattering lengths for all isotopes of 3000 a selected element. It also displays the x-ray and magnetic neutron form 3001 factors for all valences (if any) for this element.<o:p></o:p></span></p> 2729 3002 2730 3003 <ol start=4 type=1> 2731 3004 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2732 mso-list:l 3level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:3005 mso-list:l4 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family: 2733 3006 "Times New Roman"'>Import</span></b><span style='mso-fareast-font-family: 2734 3007 "Times New Roman"'> Menu<o:p></o:p></span></li> … … 2738 3011 information from external files that can be created and customized easily. See 2739 3012 the <a href="https://gsas-ii.readthedocs.io/en/latest/imports.html">GSAS-II 2740 Import Modules section</a> of the <a href="#Programmers"><s trong>Programmers3013 Import Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong> 2741 3014 documentation</strong></a> for more information on this. Since it is easy to 2742 3015 support new formats, the documentation below may not list all supported … … 2752 3025 when selected with the mouse shows further submenus with specific imports that 2753 3026 are available. Any of these files can be accessed from a zip file. GSAS-II can 2754 read many different image file formats including MAR345 files, Quantum ADSC 2755 files, and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of 2756 these formats have data fields that should contain relevant information for the 2757 exposure (e.g. wavelength), these are rarely filled in correctly by the data 2758 acquisition software. Thus, you should have separately noted this information 2759 as it will be needed. NB: gain maps can be imported but they must be 1000*the 2760 gain value (typically ~1) as integers; GSAS-II will rescale the gain map by 2761 1/1000 and apply it to the image.<o:p></o:p></span></p> 3027 read many different <span class=GramE>image</span> file formats including 3028 MAR345 files, Quantum ADSC files, and tiff files from Perkin-Elmer, Pilatus, 3029 and GE. Although many of these formats have data fields that should contain 3030 relevant information for the exposure (<span class=GramE>e.g.</span> 3031 wavelength), these are rarely filled in correctly by the data acquisition 3032 software. Thus, you should have separately noted this information as it will be 3033 needed. NB: gain maps can be imported but they must be 1000*the gain value 3034 (typically ~1) as integers; GSAS-II will rescale the gain map by 1/1000 and 3035 apply it to the image.<o:p></o:p></span></p> 2762 3036 2763 3037 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2767 3041 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2768 3042 "Times New Roman"'>Creates a new phase by reading unit cell/symmetry/atom 2769 coordinate information. GSAS-II can read information from a number of different 2770 format files including: <o:p></o:p></span></p> 2771 2772 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2773 "Times New Roman"'>GSAS .EXP <o:p></o:p></span></p> 3043 coordinate information. GSAS-II can read information from <span class=GramE>a 3044 number of</span> different format files including: <o:p></o:p></span></p> 3045 3046 <p class=MsoNormal style='margin-left:.9in'><span class=GramE><span 3047 style='mso-fareast-font-family:"Times New Roman"'>GSAS .EXP</span></span><span 3048 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 2774 3049 2775 3050 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2776 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file 2777 (name.EXP). The file name is found in a directory dialog; you can change 2778 directories as needed. Only .EXP (or .exp) file names are shown. If the 2779 selected file has more than one phase, a dialog is shown with the choices; only 2780 one can be chosen. If you want more than one, redo this command. After 2781 selecting a phase, a dialog box is shown with the proposed phase name. You can 2782 change it if desired. <o:p></o:p></span></p> 3051 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file (<span 3052 class=SpellE>name.EXP</span>). The file name is found in a directory dialog; 3053 you can change directories as needed. <span class=GramE>Only .EXP</span> (or 3054 .exp) file names are shown. If the selected file has more than one phase, a 3055 dialog is shown with the <span class=GramE>choices;</span> only one can be 3056 chosen. If you want more than one, redo this command. After selecting a phase, 3057 a dialog box is shown with the proposed phase name. You can change it if 3058 desired. <o:p></o:p></span></p> 2783 3059 2784 3060 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2787 3063 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2788 3064 "Times New Roman"'>This reads the macromolecular phase information from a 2789 Protein Data Base file (name.PDB or name.ENT). The file name is found in a 2790 directory dialog; you can change directories as needed. Only .PDB (or .pdb) or 2791 .ENT (or .ent) file names are shown. Be careful that the space group symbol on 2792 the ‘CRYST1’ record in the PDB file follows the GSAS-II conventions (e.g. with 2793 spaces between axial fields). A dialog box is shown with the proposed phase 2794 name. You can change it if desired. <o:p></o:p></span></p> 3065 Protein Data Base file (name.PDB or <span class=SpellE>name.ENT</span>). The 3066 file name is found in a directory dialog; you can change directories as needed. 3067 Only .PDB (or .<span class=SpellE>pdb</span>) <span class=GramE>or .ENT</span> 3068 (or .<span class=SpellE>ent</span>) file names are shown. Be careful that the 3069 space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II 3070 conventions (<span class=GramE>e.g.</span> with spaces between axial fields). A 3071 dialog box is shown with the proposed phase name. You can change it if desired. 3072 <o:p></o:p></span></p> 2795 3073 2796 3074 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2799 3077 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2800 3078 "Times New Roman"'>This reads one phase from a Crystallographic Information 2801 File ({name}.CIF (or .cif). The file name is found in a directory dialog; you 2802 can change directories as needed. If the selected file has more than one phase, 2803 a dialog is shown with the choices; only one can be chosen. If you want more 3079 File ({name<span class=GramE>}.CIF</span> (or .<span class=SpellE>cif</span>). 3080 The file name is found in a directory dialog; you can change directories as 3081 needed. If the selected file has more than one phase, a dialog is shown with 3082 the <span class=GramE>choices;</span> only one can be chosen. If you want more 2804 3083 than one, redo this command. After selecting a phase, a dialog box is shown 2805 3084 with the proposed phase name. You can change it if desired. <o:p></o:p></span></p> 2806 3085 2807 3086 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2808 "Times New Roman"'>GSAS-II . gpxfile <o:p></o:p></span></p>3087 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 2809 3088 2810 3089 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2811 "Times New Roman"'>This reads one phase from a GSAS-II project file 2812 ({name}.gpx). The file name is found in a directory dialog; you can change 2813 directories as needed. If the selected file has more than one phase, a dialog 2814 is shown with the choices; If you want more than one, redo this command. After 2815 selecting a phase, a dialog box is shown with the proposed phase name. You can 2816 change it if desired. <o:p></o:p></span></p>3090 "Times New Roman"'>This reads one phase from a GSAS-II project file ({name}.<span 3091 class=SpellE>gpx</span>). The file name is found in a directory dialog; you can 3092 change directories as needed. If the selected file has more than one phase, a 3093 dialog is shown with the choices; If you want more than one, redo this command. 3094 After selecting a phase, a dialog box is shown with the proposed phase name. 3095 You can change it if desired. <o:p></o:p></span></p> 2817 3096 2818 3097 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2834 3113 needed for processing a powder diffraction data set, such as data type, 2835 3114 calibration constants (such as wavelength) and default profile parameters are 2836 read from a separate file, either a (old) GSAS instrument parameter file 2837 (usually .prm, .ins or .inst extension) or a new GSAS-II .instparm file. <o:p></o:p></span></p> 3115 read from a separate file, either a (old) GSAS instrument parameter file (<span 3116 class=GramE>usually .<span class=SpellE>prm</span></span>, .ins or .<span 3117 class=SpellE>inst</span> extension) or a new GSAS-II .<span class=SpellE>instparm</span> 3118 file. <o:p></o:p></span></p> 2838 3119 2839 3120 <p style='margin-left:.9in'>Note that it is possible to apply corrections to 2840 3121 the 2-theta, intensity or weight values by adding a Python command(s) to the 2841 instrument (.instprm) parameter with a variable named CorrectionCode. See the <tt><span 2842 style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt> file 2843 provided in the GSAS-II source directory for an example of how this is done. </p> 3122 instrument <span class=GramE>(.<span class=SpellE>instprm</span></span>) 3123 parameter with a variable named <span class=SpellE>CorrectionCode</span>. See 3124 the <span class=SpellE><tt><span style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt></span> 3125 file provided in the GSAS-II source directory for an example of how this is 3126 done. </p> 2844 3127 2845 3128 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2848 3131 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2849 3132 "Times New Roman"'>This reads one powder pattern (histogram) from a 2850 Crystallographic Information File ({name}.CIF). The file name is found in a 2851 directory dialog; you can change directories as needed. Only one .cif can be 2852 chosen. If you want more than one, redo this command. <o:p></o:p></span></p> 3133 Crystallographic Information File ({name<span class=GramE>}.CIF</span>). The file 3134 name is found in a directory dialog; you can change directories as needed. Only 3135 <span class=GramE>one .<span class=SpellE>cif</span></span> can be chosen. If 3136 you want more than one, redo this command. <o:p></o:p></span></p> 2853 3137 2854 3138 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2855 "Times New Roman"'>GSAS-II . gpxfile <o:p></o:p></span></p>3139 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 2856 3140 2857 3141 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2858 3142 "Times New Roman"'>This reads powder patterns from a previously created GSAS-II 2859 gpx project file. If the selected file has more than one powder pattern, a 2860 dialog is shown with the choices; one or more can be selected. It will ask for 2861 an appropriate instrument parameter file to go with the selected powder data 2862 sets. <o:p></o:p></span></p>3143 <span class=SpellE>gpx</span> project file. If the selected file has more than 3144 one powder pattern, a dialog is shown with the choices; one or more can be 3145 selected. It will ask for an appropriate instrument parameter file to go with 3146 the selected powder data sets. <o:p></o:p></span></p> 2863 3147 2864 3148 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2865 "Times New Roman"'>GSAS . fxyefiles <o:p></o:p></span></p>3149 "Times New Roman"'>GSAS .<span class=SpellE>fxye</span> files <o:p></o:p></span></p> 2866 3150 2867 3151 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2868 3152 "Times New Roman"'>This reads powder patterns (histograms) from the defined 2869 GSAS format powder data files. GSAS file types STD, ESD, FXY and FXYE are2870 recognized. Neutron TOF data with a ‘TIME-MAP’ are also recognized. The file 2871 names are found in a directory dialog; you can change directories as needed. If 2872 the selected files have more than one powder pattern, a dialog is shown with 2873 the choice(s). <o:p></o:p></span></p>3153 GSAS format powder data files. GSAS file <span class=GramE>types</span> STD, 3154 ESD, FXY and FXYE are recognized. Neutron TOF data with a ‘TIME-MAP’ are also 3155 recognized. The file names are found in a directory dialog; you can change 3156 directories as needed. If the selected files have more than one powder pattern, 3157 a dialog is shown with the choice(s). <o:p></o:p></span></p> 2874 3158 2875 3159 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2876 "Times New Roman"'>TOPAS . xyefiles. <o:p></o:p></span></p>3160 "Times New Roman"'>TOPAS .<span class=SpellE>xye</span> files. <o:p></o:p></span></p> 2877 3161 2878 3162 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: … … 2887 3171 "Times New Roman"'>This attempts to read one data set from a file trying the 2888 3172 formats as described above. On occasion, this command may not succeed in 2889 correctly determining a file format. If it fails, retry by selecting the 2890 correctformat from the list. <o:p></o:p></span></p>3173 correctly determining a file format. If it fails, retry by selecting the correct 3174 format from the list. <o:p></o:p></span></p> 2891 3175 2892 3176 <p class=MsoNormal style='margin-left:.9in'><i><span style='mso-fareast-font-family: 2893 3177 "Times New Roman"'>other supported formats</span></i><span style='mso-fareast-font-family: 2894 "Times New Roman"'>: Bruker .RAW; FullProf .dat; Panalytical .xrdml; 2895 Comma-separated .csv; Rigaku .ras & .txt <o:p></o:p></span></p> 3178 "Times New Roman"'>: <span class=GramE>Bruker .RAW</span>; <span class=SpellE>FullProf</span> 3179 .<span class=SpellE>dat</span>; <span class=SpellE>Panalytical</span> .<span 3180 class=SpellE>xrdml</span>; Comma-separated .csv; Rigaku .<span class=SpellE>ras</span> 3181 & .txt <o:p></o:p></span></p> 2896 3182 2897 3183 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: … … 2903 3189 2904 3190 <p class=MsoNormal style='margin-left:.7in'><span style='mso-fareast-font-family: 2905 "Times New Roman"'>Note that there are also three separate "special" 2906 i mport items, as documented below: <o:p></o:p></span></p>3191 "Times New Roman"'>Note that there are also three separate "special" import 3192 items, as documented below: <o:p></o:p></span></p> 2907 3193 2908 3194 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2913 3199 it using a set of instrument parameters that are read in from a file or one of 2914 3200 the default sets provided when Cancel is pressed at the prompt to select a 2915 file. The user is able to specify the data range and step size. One or more2916 crystalline phases must also be provided to perform a crystallographic 2917 simulation. When the "Refine" menu command is initially used, the 2918 in tensities are computed from these phases and the "observed" intensity2919 values are set from these computed values, with superimposed "random" 2920 noise added (increase the scale factor to minimize this, if desired). Further 2921 refinements can then be used to fit to these simulated data. To reset the 2922 "observed" intensity values back to zero, to recompute them, use the 2923 "Edit range" button on the "PWDR" tree item that is created 2924 by this option. </span></p>3201 file. The user <span class=GramE>is able to</span> specify the data range and 3202 step size. One or more crystalline phases must also be provided to perform a 3203 crystallographic simulation. When the "Refine" menu command is 3204 initially used, the intensities are computed from these phases and the 3205 "observed" intensity values are set from these computed values, with 3206 superimposed "random" noise added (increase the scale factor to 3207 minimize this, if desired). Further refinements can then be used to fit to 3208 these simulated data. To reset the "observed" intensity values back 3209 to zero, to recompute them, use the "Edit range" button on the 3210 "PWDR" tree item that is created by this option. </span></p> 2925 3211 2926 3212 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2931 3217 files as they are added to a directory. The file extension must determine the 2932 3218 importer that will be used and a filter pattern is specified to determine which 2933 files will be read (e.g. use "</span><tt><span style='font-size:10.0pt'>*June23*.fxye</span></tt><span 3219 files will be read (e.g. use "</span><tt><span style='font-size:10.0pt'>*June23<span 3220 class=GramE>*.<span class=SpellE>fxye</span></span></span></tt><span 2934 3221 style='mso-fareast-font-family:"Times New Roman"'>" so that only files 2935 3222 that contain the string "June23" will be read. </span></p> 2936 3223 2937 3224 <p class=MsoNormal style='margin-left:.9in'><a name=FPA><span style='mso-fareast-font-family: 2938 "Times New Roman"'>Fit Instr. profile from fundamental parms... </span></a></p> 3225 "Times New Roman"'>Fit Instr. profile from fundamental </span></a><span 3226 class=SpellE><span style='mso-bookmark:FPA'><span style='mso-fareast-font-family: 3227 "Times New Roman"'>parms</span></span></span><span style='mso-bookmark:FPA'><span 3228 style='mso-fareast-font-family:"Times New Roman"'>... </span></span></p> 2939 3229 2940 3230 <span style='mso-bookmark:FPA'></span> … … 2944 3234 set of fundamental parameters that describe a constant wavelength (most likely 2945 3235 Bragg-Brentano) powder diffraction instrument. The user must first specify the 2946 data range to be used and then a set of FP (fundamental parameter) values. The 2947 FP values and a source spectrum can be supplied using a nomenclature similar to 2948 Topas (described further below). They will then be converted to the SI units 2949 and parameter names used in the NIST FPA code. Alternately a file can be 2950 supplied with the parameter values used directly in that program. With this 2951 input, a series of peaks are computed across the specified data range and the <a 3236 data range to be used and then a set of <span class=GramE>FP</span> 3237 (fundamental parameter) values. The FP values and a source spectrum can be 3238 supplied using a nomenclature <span class=GramE>similar to</span> <span 3239 class=SpellE>Topas</span> (described further below). They will then be 3240 converted to the SI units and parameter names used in the NIST FPA code. 3241 Alternately a file can be supplied with the parameter values used directly in 3242 that program. With this input, a series of peaks are computed across the 3243 specified data range and the <a 2952 3244 href="gsasII-pwdr.html#PWDR_Instrument_Parameters">Instrumental Parameters</a> 2953 3245 that determine the instrumental profile (U, V, W, X, Y and SH/L) are determined … … 2956 3248 2957 3249 <p class=MsoNormal align=center style='text-align:center'><a name=FPAinput><b><span 2958 style='mso-fareast-font-family:"Times New Roman"'>Description of the 2959 Topas-style fundamental parameters used as FPA input for GSAS-II</span></b></a><span 3250 style='mso-fareast-font-family:"Times New Roman"'>Description of the </span></b></a><span 3251 class=SpellE><span style='mso-bookmark:FPAinput'><b><span style='mso-fareast-font-family: 3252 "Times New Roman"'>Topas</span></b></span></span><span style='mso-bookmark: 3253 FPAinput'><b><span style='mso-fareast-font-family:"Times New Roman"'>-style 3254 fundamental parameters used as FPA input for GSAS-II</span></b></span><span 2960 3255 style='mso-bookmark:FPAinput'></span><span style='mso-fareast-font-family:"Times New Roman"'> 2961 3256 <o:p></o:p></span></p> … … 3021 3316 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3022 3317 padding:0in 5.4pt 0in 5.4pt'> 3023 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3024 minor-latin'>soller_angle<o:p></o:p></span></p> 3318 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3319 mso-bidi-theme-font:minor-latin'>soller_angle</span></span><span 3320 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3025 3321 </td> 3026 3322 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3036 3332 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3037 3333 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3038 minor-latin'>Angular limit for divergence in equatorial plane as limited by 3039 Sollercollimator(s)<o:p></o:p></span></p>3334 minor-latin'>Angular limit for divergence in equatorial plane as limited by <span 3335 class=SpellE>Soller</span> collimator(s)<o:p></o:p></span></p> 3040 3336 </td> 3041 3337 </tr> … … 3067 3363 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3068 3364 padding:0in 5.4pt 0in 5.4pt'> 3069 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3070 minor-latin'>filament_length<o:p></o:p></span></p> 3365 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3366 mso-bidi-theme-font:minor-latin'>filament_length</span></span><span 3367 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3071 3368 </td> 3072 3369 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3090 3387 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3091 3388 padding:0in 5.4pt 0in 5.4pt'> 3092 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3093 minor-latin'>sample_length<o:p></o:p></span></p> 3389 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3390 mso-bidi-theme-font:minor-latin'>sample_length</span></span><span 3391 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3094 3392 </td> 3095 3393 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3105 3403 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3106 3404 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3107 minor-latin'>Illuminated sample length in axial direction. <span class=grame><span 3108 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Typically</span></span> 3109 the same as filament_length.<o:p></o:p></span></p> 3405 minor-latin'>Illuminated sample length in axial direction. <span class=GramE>Typically</span> 3406 the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 3110 3407 </td> 3111 3408 </tr> … … 3114 3411 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3115 3412 padding:0in 5.4pt 0in 5.4pt'> 3116 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3117 minor-latin'>receiving_slit_length<o:p></o:p></span></p> 3413 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3414 mso-bidi-theme-font:minor-latin'>receiving_slit_length</span></span><span 3415 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3118 3416 </td> 3119 3417 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3130 3428 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3131 3429 minor-latin'>Length of the receiving slit in axial direction. <span 3132 class=grame><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3133 minor-latin'>Typically</span></span> the same as filament_length.<o:p></o:p></span></p> 3430 class=GramE>Typically</span> the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 3134 3431 </td> 3135 3432 </tr> … … 3138 3435 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3139 3436 padding:0in 5.4pt 0in 5.4pt'> 3140 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3141 minor-latin'>LAC_cm<o:p></o:p></span></p> 3437 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3438 mso-bidi-theme-font:minor-latin'>LAC_cm</span></span><span style='mso-bidi-font-family: 3439 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3142 3440 </td> 3143 3441 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3145 3443 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3146 3444 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3147 <p class=MsoNormal><span class= grame><span style='mso-bidi-font-family:Calibri;3445 <p class=MsoNormal><span class=GramE><span style='mso-bidi-font-family:Calibri; 3148 3446 mso-bidi-theme-font:minor-latin'>cm<sup>-1</sup></span></span><span 3149 3447 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> … … 3162 3460 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3163 3461 padding:0in 5.4pt 0in 5.4pt'> 3164 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3165 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>sample_thickness</span><span 3166 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3462 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3463 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3464 color:black'>sample_thickness</span></span><span style='mso-bidi-font-family: 3465 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3167 3466 </td> 3168 3467 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3186 3485 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3187 3486 padding:0in 5.4pt 0in 5.4pt'> 3188 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3189 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>convolution_steps</span><span 3190 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3487 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3488 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3489 color:black'>convolution_steps</span></span><span style='mso-bidi-font-family: 3490 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3191 3491 </td> 3192 3492 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3211 3511 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3212 3512 padding:0in 5.4pt 0in 5.4pt'> 3213 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3214 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>source_width</span><span 3215 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3513 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3514 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3515 color:black'>source_width</span></span><span style='mso-bidi-font-family: 3516 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3216 3517 </td> 3217 3518 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3235 3536 padding:0in 5.4pt 0in 5.4pt'> 3236 3537 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3237 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_L-tail</span><span 3238 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3538 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3539 class=SpellE>tails_L</span>-tail</span><span style='mso-bidi-font-family: 3540 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3239 3541 </td> 3240 3542 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3250 3552 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3251 3553 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3252 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as3253 a projection in the axial direction and measured in the positive two-theta3254 direction.<o:p></o:p></span></p>3554 minor-latin'>Width for x-ray intensity occurring beyond the <span 3555 class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and 3556 measured in the positive two-theta direction.<o:p></o:p></span></p> 3255 3557 </td> 3256 3558 </tr> … … 3260 3562 padding:0in 5.4pt 0in 5.4pt'> 3261 3563 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3262 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_R-tail</span><span 3263 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3564 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3565 class=SpellE>tails_R</span>-tail</span><span style='mso-bidi-font-family: 3566 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3264 3567 </td> 3265 3568 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3275 3578 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3276 3579 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3277 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as3278 a projection in the axial direction and measured in the negative two-theta3279 direction. <o:p></o:p></span></p>3580 minor-latin'>Width for x-ray intensity occurring beyond the <span 3581 class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and 3582 measured in the negative two-theta direction. <o:p></o:p></span></p> 3280 3583 </td> 3281 3584 </tr> … … 3285 3588 padding:0in 5.4pt 0in 5.4pt'> 3286 3589 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3287 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_rel-I</span><span 3288 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3590 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3591 class=SpellE>tails_rel</span>-I</span><span style='mso-bidi-font-family:Calibri; 3592 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3289 3593 </td> 3290 3594 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3317 3621 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3318 3622 padding:0in 5.4pt 0in 5.4pt'> 3319 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3320 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>receiving_slit_width<o:p></o:p></span></p> 3623 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3624 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3625 color:black'>receiving_slit_width</span></span><span style='mso-fareast-font-family: 3626 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3627 color:black'><o:p></o:p></span></p> 3321 3628 </td> 3322 3629 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3369 3676 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>) 3370 3677 range in equatorial plane that the entire Si PSD subtends (<i>not implemented 3371 in Topas</i>)</span><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:3372 minor-latin'><o:p></o:p></span></p>3678 in <span class=SpellE>Topas</span></i>)</span><span style='mso-bidi-font-family: 3679 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3373 3680 </td> 3374 3681 </tr> … … 3386 3693 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3387 3694 padding:0in 5.4pt 0in 5.4pt'> 3388 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3389 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>src_mono_mm<o:p></o:p></span></p> 3695 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3696 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3697 color:black'>src_mono_mm</span></span><span style='mso-fareast-font-family: 3698 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3699 color:black'><o:p></o:p></span></p> 3390 3700 </td> 3391 3701 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3409 3719 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3410 3720 padding:0in 5.4pt 0in 5.4pt'> 3411 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3412 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>focus_mono_mm<o:p></o:p></span></p> 3721 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3722 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3723 color:black'>focus_mono_mm</span></span><span style='mso-fareast-font-family: 3724 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3725 color:black'><o:p></o:p></span></p> 3413 3726 </td> 3414 3727 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3436 3749 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3437 3750 padding:0in 5.4pt 0in 5.4pt'> 3438 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3439 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_mistune<o:p></o:p></span></p> 3751 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3752 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3753 color:black'>passband_mistune</span></span><span style='mso-fareast-font-family: 3754 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3755 color:black'><o:p></o:p></span></p> 3440 3756 </td> 3441 3757 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3461 3777 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3462 3778 padding:0in 5.4pt 0in 5.4pt'> 3463 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3464 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_src_proj_mn<o:p></o:p></span></p> 3779 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3780 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3781 color:black'>mono_src_proj_mn</span></span><span style='mso-fareast-font-family: 3782 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3783 color:black'><o:p></o:p></span></p> 3465 3784 </td> 3466 3785 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3468 3787 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3469 3788 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3470 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3471 minor-latin'>μm (micron)<o:p></o:p></span></p> 3789 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3790 mso-bidi-theme-font:minor-latin'>μm</span></span><span style='mso-bidi-font-family: 3791 Calibri;mso-bidi-theme-font:minor-latin'> (micron)<o:p></o:p></span></p> 3472 3792 </td> 3473 3793 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: … … 3477 3797 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3478 3798 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Bandwidth 3479 setting for the monochromator as set by the projection width of the xray 3480 source on the monochromator along beam direction and in the equatorial plane</span><span 3481 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3799 setting for the monochromator as set by the projection width of the <span 3800 class=SpellE>xray</span> source on the monochromator along beam direction and 3801 in the equatorial plane</span><span style='mso-bidi-font-family:Calibri; 3802 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3482 3803 </td> 3483 3804 </tr> … … 3486 3807 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3487 3808 padding:0in 5.4pt 0in 5.4pt'> 3488 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3489 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_shoulder</span><span 3490 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3809 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3810 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3811 color:black'>passband_shoulder</span></span><span style='mso-bidi-font-family: 3812 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3491 3813 </td> 3492 3814 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3513 3835 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3514 3836 padding:0in 5.4pt 0in 5.4pt'> 3515 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3516 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>two_theta_mono<o:p></o:p></span></p> 3837 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3838 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3839 color:black'>two_theta_mono</span></span><span style='mso-fareast-font-family: 3840 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3841 color:black'><o:p></o:p></span></p> 3517 3842 </td> 3518 3843 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3537 3862 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3538 3863 padding:0in 5.4pt 0in 5.4pt'> 3539 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3540 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_slit_attenuation<o:p></o:p></span></p> 3864 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3865 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3866 color:black'>mono_slit_attenuation</span></span><span style='mso-fareast-font-family: 3867 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3868 color:black'><o:p></o:p></span></p> 3541 3869 </td> 3542 3870 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3566 3894 style='mso-fareast-font-family:"Times New Roman"'>J. Res. of NIST</span></i><span 3567 3895 style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI: 3568 10.6028/jres.120.014. If the incident beam monochomator model is used, please 3569 also cite: M.H. Mendenhall, D. Black & J.P. Cline (2019), <i>J. Appl. 3570 Cryst.</i>, <b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p> 3896 10.6028/jres.120.014. If the incident beam <span class=SpellE>monochomator</span> 3897 model is used, please also cite: M.H. Mendenhall, D. Black & J.P. Cline 3898 (2019), <i>J. Appl. <span class=SpellE>Cryst</span>.</i>, <b>52</b>, p1087. 3899 DOI: 10.1107/S1600576719010951. </span></p> 3571 3900 3572 3901 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3583 3912 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3584 3913 "Times New Roman"'>This reads squared structure factors (as F**2) and sig(F**2) 3585 from a SHELX format .hkl file. The file names are found in a directory dialog; 3586 you can change directories as needed. You must know the file contains structure 3587 factors (as F**2) as the file itself has no internal indication of this. <o:p></o:p></span></p> 3914 from a SHELX format .<span class=SpellE>hkl</span> file. The file names are 3915 found in a directory dialog; you can change directories as needed. You must 3916 know the file contains structure factors (as F**2) as the file itself has no 3917 internal indication of this. <o:p></o:p></span></p> 3588 3918 3589 3919 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3592 3922 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3593 3923 "Times New Roman"'>This reads structure factors (as F) and sig(F) from a SHELX 3594 format .hkl file. The file names are found in a directory dialog; you can 3595 change directories as needed. You must know the file contains structure factors 3596 (as F values) as the file itself has no internal indication of this. <o:p></o:p></span></p> 3924 format .<span class=SpellE>hkl</span> file. The file names are found in a 3925 directory dialog; you can change directories as needed. You must know the file 3926 contains structure factors (as F values) as the file itself has no internal 3927 indication of this. <o:p></o:p></span></p> 3597 3928 3598 3929 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3600 3931 3601 3932 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3602 "Times New Roman"'>This reads structure factors (as F**2 or F) and sig(F**2 or 3603 F) from a .CIF (or .cif) or .FCF (or .fcf) format file. The file names are 3933 "Times New Roman"'>This reads structure factors (as F**2 or F) and <span 3934 class=GramE>sig(</span>F**2 or F) from a .CIF (or .<span class=SpellE>cif</span>) 3935 or .FCF (or .<span class=SpellE>fcf</span>) format file. The file names are 3604 3936 found in a directory dialog; you can change directories as needed. The internal 3605 3937 structure of this file indicates in which form the structure factors are used. <o:p></o:p></span></p> … … 3610 3942 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3611 3943 "Times New Roman"'>This attempts to read one data set from a file trying the 3612 formats as described above. However, since it cannot be determined if SHELX 3613 format .hkl contains F or F**2 values, do not use this command for those files. 3614 On occasion, this command may not succeed in correctly determining a file 3615 format. If it fails, retry by selecting the correct format from the list. <o:p></o:p></span></p> 3944 formats as described above. However, since it cannot be determined if SHELX <span 3945 class=GramE>format .<span class=SpellE>hkl</span></span> contains F or F**2 3946 values, do not use this command for those files. On occasion, this command may 3947 not succeed in correctly determining a file format. If it fails, retry by 3948 selecting the correct format from the list. <o:p></o:p></span></p> 3616 3949 3617 3950 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3623 3956 placed in the GSAS-II data tree as ‘SASD file name’. The data are in ‘QIE’ form 3624 3957 as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns. Data 3625 may be preceded by comment records. Importers are for x-ray or neutron data with 3626 q in </span><span style='font-family:"Calibri",sans-serif;mso-fareast-font-family: 3627 "Times New Roman";mso-bidi-font-family:Calibri'>Å</span><sup><span 3628 style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span 3958 may be preceded by comment records. Importers are for x-ray or neutron data 3959 with q in </span><span style='font-family:"Calibri",sans-serif;mso-fareast-font-family: 3960 "Times New Roman"'>Å</span><sup><span style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span 3629 3961 style='mso-fareast-font-family:"Times New Roman"'> or nm<sup>-1</sup>; data 3630 3962 will be stored in </span><span style='font-family:"Calibri",sans-serif; 3631 mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:Calibri'>Å</span><sup><span 3632 style='mso-fareast-font-family:"Times New Roman"'>-1</span></sup><span 3633 style='mso-fareast-font-family:"Times New Roman"'>. The data type is either ‘LXC’ 3634 or ‘LNC’<o:p></o:p></span></p> 3963 mso-fareast-font-family:"Times New Roman"'>Å</span><sup><span style='mso-fareast-font-family: 3964 "Times New Roman"'>-1</span></sup><span style='mso-fareast-font-family:"Times New Roman"'>. 3965 The data type is either ‘LXC’ or ‘LNC’<o:p></o:p></span></p> 3635 3966 3636 3967 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: … … 3638 3969 3639 3970 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3640 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files. Results 3641 are placed in the GSAS-II data tree as ‘REFD file name’. The data are in ‘QIE’ 3642 form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns. 3643 Data may be preceded by comment records. The data type is either ‘RXC’ or ‘RNC’.<o:p></o:p></span></p> 3971 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files. 3972 Results are placed in the GSAS-II data tree as ‘REFD file name’. The data are 3973 in ‘QIE’ form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 3974 columns. Data may be preceded by comment records. The data type is either ‘RXC’ 3975 or ‘RNC’.<o:p></o:p></span></p> 3644 3976 3645 3977 <p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family: … … 3655 3987 mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family: 3656 3988 Symbol'>Q</span></span><span style='mso-fareast-font-family:"Times New Roman"'> 3657 or d-spacing from .txt files. Results are placed in the GSAS-II data tree as ‘PKS3658 file name’. The data format consists of optional comments (each line starts 3659 with ‘#’) followed by positions in a single column. If 1<sup>st</sup> position3989 or d-spacing from .txt files. Results are placed in the GSAS-II data tree as 3990 ‘PKS file name’. The data format consists of optional comments (each line 3991 starts with ‘#’) followed by positions in a single column. If 1<sup>st</sup> position 3660 3992 is larger than last, they are interpreted as d-spacings, otherwise as 2</span><span 3661 3993 style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";mso-fareast-font-family: … … 3667 3999 <ol start=5 type=1> 3668 4000 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3669 mso-list:l 3level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family:4001 mso-list:l4 level1 lfo1;tab-stops:list .5in'><b><span style='mso-fareast-font-family: 3670 4002 "Times New Roman"'>Export</span></b><span style='mso-fareast-font-family: 3671 4003 "Times New Roman"'> Menu<o:p></o:p></span></li> … … 3675 4007 with information inside GSAS-II. These routines can be created and customized 3676 4008 easily. See the <a href="https://gsas-ii.readthedocs.io/en/latest/exports.html">GSAS-II 3677 Export Modules section</a> of the <a href="#Programmers"><s trong>Programmers4009 Export Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong> 3678 4010 documentation</strong></a> for more information on this. Since it is easy to 3679 4011 support new formats, the documentation below may not list all supported … … 3695 4027 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3696 4028 "Times New Roman"'>Phases can be exported in a variety of formats including a 3697 simplified CIF file that contains only the unit cell, symmetry and coordinates.3698 <o:p></o:p></span></p>4029 simplified CIF file that contains only the unit cell, <span class=GramE>symmetry</span> 4030 and coordinates. <o:p></o:p></span></p> 3699 4031 3700 4032 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3719 4051 "Times New Roman"'> <o:p></o:p></span></p> 3720 4052 3721 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3722 "Times New Roman"'>This exports selected images as a portable networks graphics 3723 format (PNG) file. Alternately, the image controls and masks can be written for 3724 selected images. If strain analysis has been performed on images, the results 3725 can also be exported here as a spreadsheet (.csv file). <o:p></o:p></span></p> 4053 <p class=MsoNormal style='margin-left:.9in'><span class=GramE><span 4054 style='mso-fareast-font-family:"Times New Roman"'>This exports</span></span><span 4055 style='mso-fareast-font-family:"Times New Roman"'> selected images as a 4056 portable networks graphics format (PNG) file. Alternately, the image controls 4057 and masks can be written for selected images. If strain analysis has been 4058 performed on images, the results can also be exported here as a spreadsheet 4059 (.csv file). <o:p></o:p></span></p> 3726 4060 3727 4061 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3739 4073 "Times New Roman"'>This allows peak lists from selected powder histograms to be 3740 4074 written to a simple text file. There will be a heading for each PWDR GSAS-II 3741 tree item and columns of values for position, intensity, sigma and gamma3742 follow. <o:p></o:p></span></p>4075 tree item and columns of values for position, intensity, <span class=GramE>sigma</span> 4076 and gamma follow. <o:p></o:p></span></p> 3743 4077 3744 4078 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3756 4090 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3757 4091 "Times New Roman"'>This allows computed PDFs peak lists from selected 3758 histograms to be written as two simple text files, {name}.gr and {name }.sq,3759 c ontaining g(r) and s(q), respectively as 2 columns of data; a header on each3760 indicated the source file name and the column headings. The file name comes 3761 from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>4092 histograms to be written as two simple text files, {name}.gr and {name<span 4093 class=GramE>}.sq</span>, containing g(r) and s(q), respectively as 2 columns of 4094 data; a header on each indicated the source file name and the column headings. 4095 The file name comes from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p> 3762 4096 3763 4097 <div class=MsoNormal align=center style='text-align:center'><span … … 3783 4117 "Times New Roman"'>This window provides a place for you to enter whatever text 3784 4118 commentary you wish. Each time you enter this window, a date/time entry is 3785 provided for you. A possibly useful technique is to select a portion of the 3786 project.lst file after a refinement completes (it will contain refinement 3787 results with residuals, new values & esds) and paste it into this Notebook 3788 window so it becomes a part of your project file.</span> </p> 4119 provided for you. A possibly useful technique is to select a portion of the <span 4120 class=SpellE>project.lst</span> file after a refinement completes (it will 4121 contain refinement results with residuals, new values & <span class=SpellE>esds</span>) 4122 and paste it into this Notebook window so it becomes a part of your project 4123 file.</span> </p> 3789 4124 3790 4125 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What 3791 4126 can I do here?</span></h5> 3792 4127 3793 <p style='margin-left:1.0in'>Use the notebook to keep track of information 3794 relatedto how you use GSAS-II. </p>4128 <p style='margin-left:1.0in'>Use the notebook to keep track of information related 4129 to how you use GSAS-II. </p> 3795 4130 3796 4131 <h4 style='margin-left:.25in'><a name=Controls><span style='mso-fareast-font-family: … … 3820 4155 3821 4156 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3822 margin-left:1.0in;text-indent:-.25in;mso-list:l 9level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4157 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 3823 4158 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 3824 4159 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span … … 3833 4168 3834 4169 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3835 margin-left:1.0in;text-indent:-.25in;mso-list:l 9level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4170 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 3836 4171 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 3837 4172 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 3838 4173 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 3839 4174 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>analytic 3840 Jacobian: This uses a numpy-provided <i>leastsq</i> minimizer, which not 3841 applicable for problem with a large number of histograms as it requires much 4175 Jacobian: This uses a <span class=SpellE>numpy</span>-provided <span 4176 class=SpellE><i>leastsq</i></span> minimizer, which not applicable for problem 4177 with <span class=GramE>a large number of</span> histograms as it requires much 3842 4178 more memory than the Hessian routines. This because it creates a Jacobian 3843 4179 matrix that is shaped N x M (N parameters x M observations) while the Hessian … … 3845 4181 3846 4182 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3847 margin-left:1.0in;text-indent:-.25in;mso-list:l 9level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4183 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 3848 4184 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 3849 4185 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 3850 4186 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 3851 4187 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>numeric: 3852 This also uses the numpy <i>leastsq</i> minimizer, and is also not applicable 3853 for larger problems. Unlike, the "analytic Jacobian", numerical 3854 derivatives are computed rather than use the analytical derivatives that are 3855 coded directly into GSAS-II. This will be slower than the analytical 3856 derivatives and will is often less accurate which results in slower 3857 convergence. <i>It is typically used for code development to check the accuracy 3858 of the analytical derivative formulations. </i><o:p></o:p></span></p> 4188 This also uses the <span class=SpellE>numpy</span> <span class=SpellE><i>leastsq</i></span> 4189 <span class=GramE>minimizer, and</span> is also not applicable for larger 4190 problems. Unlike, the "analytic Jacobian", numerical derivatives are 4191 computed rather than use the analytical derivatives that are coded directly 4192 into GSAS-II. This will be slower than the analytical derivatives and will is 4193 often less accurate which results in slower convergence. <i>It is typically 4194 used for code development to check the accuracy of the analytical derivative 4195 formulations. </i><o:p></o:p></span></p> 3859 4196 3860 4197 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 3861 margin-left:1.0in;text-indent:-.25in;mso-list:l 9level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4198 margin-left:1.0in;text-indent:-.25in;mso-list:l12 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 3862 4199 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 3863 4200 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span … … 3871 4208 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 3872 4209 "Times New Roman"'>Note that the Jacobian refinement tools are the Fortran 3873 MINPACK <i>lmdif</i> and <i>lmder</i> algorithms wrapped in python as provided 3874 in the Scipy package. The Hessian routines were developed for GSAS-II based on 3875 routines in numpy and scipy and using the material in Numerical Recipes (Press, 3876 Flannery, Teulosky & Vetterling) for the Levenberg-Marquardt. The purpose 3877 is to minimize the sum of the squares of M nonlinear functions in N variables 3878 by a modification of the Levenberg-Marquardt algorithm. The lmdif and lmder 3879 routines were written by Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More 3880 (Argonne National Laboratory, 1980). <o:p></o:p></span></p> 4210 MINPACK <span class=SpellE><i>lmdif</i></span> and <span class=SpellE><i>lmder</i></span> 4211 algorithms wrapped in python as provided in the <span class=SpellE>Scipy</span> 4212 package. The Hessian routines were developed for GSAS-II based on routines in <span 4213 class=SpellE>numpy</span> and <span class=SpellE>scipy</span> and using the 4214 material in Numerical Recipes (Press, Flannery, <span class=SpellE>Teulosky</span> 4215 & <span class=SpellE>Vetterling</span>) for the Levenberg-Marquardt. The 4216 purpose is to minimize the sum of the squares of M nonlinear functions in N 4217 variables by a modification of the Levenberg-Marquardt algorithm. The <span 4218 class=SpellE>lmdif</span> and <span class=SpellE>lmder</span> routines were 4219 written by Burton S. <span class=SpellE>Garbow</span>, Kenneth E. <span 4220 class=SpellE>Hillstrom</span>, Jorge J. More (Argonne National Laboratory, 4221 1980). <o:p></o:p></span></p> 3881 4222 3882 4223 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: 3883 "Times New Roman"'>Min delta-M/M</span></b><span style='mso-fareast-font-family:3884 "Times New Roman"'> <o:p></o:p></span></p>4224 "Times New Roman"'>Min <span class=GramE>delta-M</span>/M</span></b><span 4225 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 3885 4226 3886 4227 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 3887 4228 "Times New Roman"'>A refinement will stop when the change in the minimization 3888 function (M=Σ[w(Io-Ic)<sup>2</sup>]) is less than this value. The allowed range 3889 is 10<sup>-9</sup> to 1.0, with a default of 0.001. A value of 1.0 stops the 3890 refinement after a single cycle. Values less than 10<sup>-4</sup> cause 3891 refinements to continue even if there is no meaningful improvement. <o:p></o:p></span></p> 4229 function (M=Σ[w(Io-<span class=SpellE>Ic</span>)<sup>2</sup>]) is less than 4230 this value. The allowed range is 10<sup>-9</sup> to 1.0, with a default of 4231 0.001. A value of 1.0 stops the refinement after a single cycle. Values less 4232 than 10<sup>-4</sup> cause refinements to continue even if there is no 4233 meaningful improvement. <o:p></o:p></span></p> 3892 4234 3893 4235 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 3908 4250 weight of 1+λ is applied to the diagonal elements of the Hessian. When λ is 3909 4251 large, this down-weights the significance of the off-diagonal terms in the 3910 Hessian. Thus, when λ is large, the refinement is effectively one of 3911 steepest-descents, where correlation between variables is ignored. Note that 3912 steepest-descents minimization is typically slow and may not always find the 3913 local minimum. This is only used when with the "analytical Hessian" 3914 minimizer is selected. <o:p></o:p></span></p>4252 Hessian. Thus, when λ is large, the refinement is effectively one of <span 4253 class=GramE>steepest-descents</span>, where correlation between variables is 4254 ignored. Note that steepest-descents minimization is typically slow and may not 4255 always find the local minimum. This is only used when with the "analytical 4256 Hessian" minimizer is selected. <o:p></o:p></span></p> 3915 4257 3916 4258 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 3938 4280 3939 4281 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: 3940 "Times New Roman"'>Min obs/sig</span></b><span style='mso-fareast-font-family:3941 "Times New Roman"'> <o:p></o:p></span></p>4282 "Times New Roman"'>Min <span class=SpellE>obs</span>/sig</span></b><span 4283 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 3942 4284 3943 4285 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 3959 4301 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 3960 4302 "Times New Roman"'>Removes reflections that are very poorly fit. Should be used 3961 only with extreme care, since poorly-fit reflections could be an indication3962 that the structure is wrong. <o:p></o:p></span></p>4303 only with extreme care, since <span class=GramE>poorly-fit</span> reflections 4304 could be an indication that the structure is wrong. <o:p></o:p></span></p> 3963 4305 3964 4306 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 3983 4325 performed. If no datasets are selected here, then all histograms linked to 3984 4326 phases in the project and that are flagged as "used" are included in 3985 one potentially large (combined) refinement. However, if any number of histograms3986 are selected here, then a sequential refinement is performed, where a fit is 3987 made to the structural model(s) fitting each selected histogram in turn. Only 3988 t he first item below is shown in "normal" mode. </i></p>4327 one potentially large (combined) refinement. However, if any number of 4328 histograms are selected here, then a sequential refinement is performed, where 4329 a fit is made to the structural model(s) fitting each selected histogram in 4330 turn. Only the first item below is shown in "normal" mode. </i></p> 3989 4331 3990 4332 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4005 4347 4006 4348 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4007 "Times New Roman"'>Normally, in a sequential histograms are fit in the order4008 they are in the data tree (which can be reordered by dragging tree items), but 4009 when this option is selected, the sequential fit is performed with the last 4010 tree entry first. <o:p></o:p></span></p>4349 "Times New Roman"'>Normally, in <span class=GramE>a sequential histograms</span> 4350 are fit in the order they are in the data tree (which can be reordered by 4351 dragging tree items), but when this option is selected, the sequential fit is 4352 performed with the last tree entry first. <o:p></o:p></span></p> 4011 4353 4012 4354 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4019 4361 for each refinement will be the results from fitting the previous. This works 4020 4362 well for parametric experiments where parameters such as the lattice parameters 4021 change gradually over the course of successive measurements. This option is 4022 usually used only for the initial refinement after a sequential fit is started 4023 and the setting is reset once that refinement is completed. For subsequent 4024 refinements, it is usually better to start with the results from the previous 4025 fit. <o:p></o:p></span></p> 4363 change gradually over the course of successive measurements. This option is usually 4364 used only for the initial refinement after a sequential fit is started and the 4365 setting is reset once that refinement is completed. For subsequent refinements, 4366 it is usually better to start with the results from the previous fit. <o:p></o:p></span></p> 4026 4367 4027 4368 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4068 4409 4069 4410 <p style='margin-left:1.0in'>Move the mouse cursor across the plot. If on a 4070 diagonal cell, the parameter name, value and esd is shown both as a tool tip4071 and in the right-hand portion of the status bar. If the cursor is off the 4072 diagonal, the two parameter names and their covariance are shown in the tool 4073 tip and the status bar. </p>4411 diagonal cell, the parameter name, value and <span class=SpellE>esd</span> is 4412 shown both as a tool tip and in the right-hand portion of the status bar. If 4413 the cursor is off the diagonal, the two parameter names and their covariance 4414 are shown in the tool tip and the status bar. </p> 4074 4415 4075 4416 <p style='margin-left:1.0in'>Use the Zoom and Pan buttons to focus on some … … 4078 4419 <p style='margin-left:1.0in'>Press ‘s’ – A color scheme selection dialog is 4079 4420 shown. Select a color scheme and press OK, the new color scheme will be 4080 plotted. The default is ‘ RdYlGn’. </p>4421 plotted. The default is ‘<span class=SpellE>RdYlGn</span>’. </p> 4081 4422 4082 4423 <p style='margin-left:1.0in'>Press ‘p’ – Saves the covariance values in a text … … 4088 4429 <span style='mso-bookmark:Constraints'></span> 4089 4430 4090 <p class=MsoNormal style='margin-left:.5in'>This window shows the constraints 4091 tobe used in a refinement. Constraints are divided with a tab for each type:4092 Phase, Histogram/Phase, Histogram, Global and Sym-Generated. Note that the4093 standard parameters in GSAS-II are divided into three classes and appear 4094 respectively on the Phase, Histogram and Histogram/Phase tabs: </p>4431 <p class=MsoNormal style='margin-left:.5in'>This window shows the constraints to 4432 be used in a refinement. Constraints are divided with a tab for each type: 4433 Phase, Histogram/Phase, Histogram, Global and <span class=SpellE>Sym</span>-Generated. 4434 Note that the standard parameters in GSAS-II are divided into three classes and 4435 appear respectively on the Phase, Histogram and Histogram/Phase tabs: </p> 4095 4436 4096 4437 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4097 margin-left:1.25in;text-indent:-.25in;mso-list:l 1level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span4438 margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span 4098 4439 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4099 4440 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4100 4441 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4101 4442 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those 4102 pertaining to quantities in each phase (naming pattern "</span><tt><i><span 4103 style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>::<i>name</i></span></tt><span 4104 style='mso-fareast-font-family:"Times New Roman"'>"); examples include 4105 atom coordinates, thermal motion and site fraction parameters; <o:p></o:p></span></p> 4443 pertaining to quantities in each phase (naming pattern "</span><span 4444 class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span 4445 style='font-size:10.0pt'>::</span></tt></span><tt><i><span style='font-size: 4446 10.0pt'>name</span></i></tt><span style='mso-fareast-font-family:"Times New Roman"'>"); 4447 examples include atom coordinates, thermal motion and site fraction parameters; 4448 <o:p></o:p></span></p> 4106 4449 4107 4450 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4108 margin-left:1.25in;text-indent:-.25in;mso-list:l 1level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span4451 margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span 4109 4452 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4110 4453 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4111 4454 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4112 4455 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those 4113 pertaining to quantities in each histogram (naming pattern ":</span><tt><i><span 4114 style='font-size:10.0pt'>h</span></i></tt><tt><span style='font-size:10.0pt'>:<i>name</i></span></tt><span 4115 style='mso-fareast-font-family:"Times New Roman"'>"); such parameters are 4116 those that depend only on the data set the scale factor and profile 4117 coefficients (e.g. U, V, W, X and Y); <o:p></o:p></span></p> 4456 pertaining to quantities in each histogram (naming pattern ":</span><span 4457 class=SpellE><tt><i><span style='font-size:10.0pt'>h</span></i></tt><tt><span 4458 style='font-size:10.0pt'>:<i>name</i></span></tt></span><span style='mso-fareast-font-family: 4459 "Times New Roman"'>"); such parameters are those that depend only on the 4460 data set the scale factor and profile coefficients (<span class=GramE>e.g.</span> 4461 U, V, W, X and Y); <o:p></o:p></span></p> 4118 4462 4119 4463 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4120 margin-left:1.25in;text-indent:-.25in;mso-list:l 1level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span4464 margin-left:1.25in;text-indent:-.25in;mso-list:l2 level1 lfo3;tab-stops:list .5in'><![if !supportLists]><span 4121 4465 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4122 4466 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4123 4467 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4124 4468 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>and 4125 those pertaining to quanitities defined for each histogram in each phase4126 (naming pattern "</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span4127 style='font-size:10.0pt'> :<i>h</i>:<i>name</i></span></tt><span4469 those pertaining to <span class=SpellE>quanitities</span> defined for each 4470 histogram in each phase (naming pattern "</span><tt><i><span 4471 style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>:<i>h</i>:<i>name</i></span></tt><span 4128 4472 style='mso-fareast-font-family:"Times New Roman"'>"); these parameters are 4129 4473 quantities that can be dependent on both the phase properties and the sample or 4130 4474 dataset used for the measurement. Examples include phase fractions and 4131 sample-broadening coefficients such as microstrain and crystallite size. <o:p></o:p></span></p> 4475 sample-broadening coefficients such as <span class=SpellE>microstrain</span> 4476 and crystallite size. <o:p></o:p></span></p> 4132 4477 4133 4478 <p class=MsoNormal style='margin-left:.5in'>The following types of constraints … … 4141 4486 "Times New Roman"'>Use this to prevent a parameter from being refined. Most 4142 4487 valuable when refinement of a parameter is selected in a group for refinement 4143 (such as x, y & z for an atom or unit cell parameters). For example of the4144 use of this, if the space group for a phase has a polar axis (e.g. the <i>b</i>-axis 4145 in P2<sub>1</sub>), then origin with respect to <i>b</i> is arbitrary and it is 4146 not possible to refine the y coordinates for all atoms. Place a Hold on any one 4147 y coordinate to keep the structure from drifting up or down the y-axis during 4148 refinement. <o:p></o:p></span></p>4488 (such as x, y & z for an atom or unit cell parameters). For <span 4489 class=GramE>example</span> of the use of this, if the space group for a phase 4490 has a polar axis (e.g. the <i>b</i>-axis in P2<sub>1</sub>), then origin with 4491 respect to <i>b</i> is arbitrary and it is not possible to refine the y 4492 coordinates for all atoms. Place a Hold on any one y coordinate to keep the 4493 structure from drifting up or down the y-axis during refinement. <o:p></o:p></span></p> 4149 4494 4150 4495 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 4156 4501 a specified ratio (except for atom coordinates, where the ratios are specified 4157 4502 for the applied shifts, not the actual coordinate values) Examples for typical 4158 use are sets of atoms that should be constrained to have the same displacement 4159 paramaters (aka thermal motion,Uiso, etc.) or sets of profile coefficients 4503 use are sets of atoms that should be constrained to have the same displacement <span 4504 class=SpellE>paramaters</span> (aka thermal <span class=SpellE><span 4505 class=GramE>motion,Uiso</span></span>, etc.) or sets of profile coefficients 4160 4506 U,V,W across multiple data sets. Note that the first selected parameter is 4161 treated as independent and the remainder are "slaved" to that 4162 parameter as "dependent parameters." All parameters in an equivalence 4163 must be varied. If any parameter is not varied or is given a "hold," 4164 a warning is displayed and none of the parameters are refined. <o:p></o:p></span></p> 4507 treated as <span class=GramE>independent</span> and the remainder are 4508 "slaved" to that parameter as "dependent parameters." All 4509 parameters in an equivalence must be varied. If any parameter is not varied or 4510 is given a "hold," a warning is displayed and none of the parameters 4511 are refined. <o:p></o:p></span></p> 4165 4512 4166 4513 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 4173 4520 for this is to specify the sum of occupancies for atoms sharing a site have a 4174 4521 sum fixed to unity or so that the sum of occupancies for an atom type that is 4175 occurs on several sites is fixed to match a compsition-determined value. Note 4176 that all parameters in the equation are considered as "dependent 4177 parameters." If a parameter in a constraint equation is held or is not 4178 varied, that parameter is removed from the equation (the sum value is modified 4179 accordingly). If no parameters remain the equation is ignored. <o:p></o:p></span></p> 4522 occurs on several sites is fixed to match a <span class=SpellE>compsition</span>-determined 4523 value. Note that all parameters in the equation are considered as 4524 "dependent parameters." If a parameter in a constraint equation is 4525 held or is not varied, that parameter is removed from the equation (the sum 4526 value is modified accordingly). If no parameters remain the equation is 4527 ignored. <o:p></o:p></span></p> 4180 4528 4181 4529 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 4184 4532 4185 4533 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4186 "Times New Roman"'>appear similar to constraint equations in that they define a 4187 set of parameters and multipliers, but rather than specifying a value for the 4188 expression, a new parameter is assigned to that sum and these constraints have 4189 a very different function. This replaces a degree of freedom from the original 4190 variables with a new one that modifies the parameters where the shift is 4191 applied according to the ratio specified in the expression. This can be used to 4192 create new parameters that redefine the relationships between items such as 4193 coordinates or magnetic moments. The new parameter may optionally be named by 4194 the user. The new var expression creates a new global parameter, where that new 4195 parameter is independent, while all the parameters in the expression are considered 4196 as dependent. The settings of the refine flags for the dependent parameters is 4197 not used. Only if the new var parameter is marked as refine then it will be 4198 refined. However, if any dependent variable is set as "hold," the new 4199 var parameter will not be refined. <o:p></o:p></span></p> 4534 "Times New Roman"'>appear <span class=GramE>similar to</span> constraint 4535 equations in that they define a set of parameters and multipliers, but rather 4536 than specifying a value for the expression, a new parameter is assigned to that 4537 sum and these constraints have a very different function. This replaces a 4538 degree of freedom from the original variables with a new one that modifies the 4539 parameters where the shift is applied according to the ratio specified in the 4540 expression. This can be used to create new parameters that redefine the 4541 relationships between items such as coordinates or magnetic moments. The new 4542 parameter may optionally be named by the user. The new var expression creates a 4543 new global parameter, where that new parameter is independent, while all the 4544 parameters in the expression are considered as dependent. The settings of the 4545 refine flags for the dependent parameters is not used. Only if the new var 4546 parameter is marked as refine then it will be refined. However, if any 4547 dependent variable is set as "hold," the new var parameter will not 4548 be refined. <o:p></o:p></span></p> 4200 4549 4201 4550 <p class=MsoNormal style='margin-left:.5in'>Note that when new var and 4202 4551 constraint equation constraints are defined, they create new global parameters. 4203 Constraints on these will be rare, but can be managed on the Globals tab. 4204 Finally, some constraints are defined automatically based on restrictions 4205 determined by space group symmetry. These constraints can be seen, but not 4206 changed, using the Sym-Generated tab. Other constraints (holds) will be created 4207 when rigid bodies are specified. </p> 4552 Constraints on these will be rare, but can be managed on the <span 4553 class=SpellE>Globals</span> tab. Finally, some constraints are defined 4554 automatically based on restrictions determined by space group symmetry. These 4555 constraints can be seen, but not changed, using the <span class=SpellE>Sym</span>-Generated 4556 tab. Other constraints (holds) will be created when rigid bodies are specified. 4557 </p> 4208 4558 4209 4559 <h5 style='margin-left:.5in'>What can I do here?</h5> 4210 4560 4211 4561 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4212 margin-left:1.25in;text-indent:-.25in;mso-list:l 6level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span4562 margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span 4213 4563 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4214 4564 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4217 4567 4218 4568 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4219 margin-left:1.25in;text-indent:-.25in;mso-list:l 6level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span4569 margin-left:1.25in;text-indent:-.25in;mso-list:l8 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span 4220 4570 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4221 4571 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4224 4574 4225 4575 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4226 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4576 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4227 4577 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4228 4578 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4236 4586 4237 4587 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4238 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4588 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4239 4589 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4240 4590 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4246 4596 OK. Cancel in either dialog will cancel the operation. The equivalenced 4247 4597 parameters will show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0; 4248 usually M1=1.0 and M2=- 1.0, but can be changed via the ‘Edit’ button. The4249 equation(s) are shown in the window tagged by ‘EQUIV’ to mark it as an 4250 equivalence assignment. <o:p></o:p></span></p>4598 usually M1=1.0 and M2=-<span class=GramE>1.0, but</span> can be changed via the 4599 ‘Edit’ button. The equation(s) are shown in the window tagged by ‘EQUIV’ to 4600 mark it as an equivalence assignment. <o:p></o:p></span></p> 4251 4601 4252 4602 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4253 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4603 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4254 4604 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4255 4605 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4267 4617 4268 4618 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4269 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4619 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4270 4620 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4271 4621 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4280 4630 4281 4631 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4282 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4632 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4283 4633 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4284 4634 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4286 4636 style='mso-fareast-font-family:"Times New Roman"'>Make atoms equivalent</span></b><span 4287 4637 style='mso-fareast-font-family:"Times New Roman"'>: This provides a shortcut 4288 for establishing constraints when two share a single site. Coordinates and Uiso4289 values are constrained to be the same and site fractions are constrained to add 4290 to 1. <o:p></o:p></span></p>4638 for establishing constraints when two share a single site. Coordinates and <span 4639 class=SpellE>Uiso</span> values are constrained to be the same and site 4640 fractions are constrained to add to 1. <o:p></o:p></span></p> 4291 4641 4292 4642 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4293 margin-left:1.75in;text-indent:-.25in;mso-list:l 6level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4643 margin-left:1.75in;text-indent:-.25in;mso-list:l8 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4294 4644 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4295 4645 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4304 4654 4305 4655 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4306 margin-left:1.5in;text-indent:-.25in;mso-list:l 0level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span4656 margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span 4307 4657 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4308 4658 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4309 4659 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4310 4660 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4311 Errors </span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4312 this button will be active if serious errors -- that would prevent a refinement 4313 from being performed -- are encountered processing the constraints. <o:p></o:p></span></p> 4661 <span class=GramE>Errors <span style='font-weight:normal'>:</span></span></span></b><span 4662 style='mso-fareast-font-family:"Times New Roman"'> this button will be active 4663 if serious errors -- that would prevent a refinement from being performed -- 4664 are encountered processing the constraints. <o:p></o:p></span></p> 4314 4665 4315 4666 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4316 margin-left:1.5in;text-indent:-.25in;mso-list:l 0level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span4667 margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span 4317 4668 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4318 4669 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4319 4670 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4320 4671 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4321 Warnings </span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4322 this button will be active if correctable problems are encountered in 4323 processing the constraints, such as a constraint being rejected because a 4324 parameter is not varied. These warning may indicate that the choice of which 4325 parameters will be refined is not what was planned. <o:p></o:p></span></p> 4672 <span class=GramE>Warnings <span style='font-weight:normal'>:</span></span></span></b><span 4673 style='mso-fareast-font-family:"Times New Roman"'> this button will be active 4674 if correctable problems are encountered in processing the constraints, such as 4675 a constraint being rejected because a parameter is not varied. These warning 4676 may indicate that the choice of which parameters will be refined is not what 4677 was planned. <o:p></o:p></span></p> 4326 4678 4327 4679 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4328 margin-left:1.5in;text-indent:-.25in;mso-list:l 0level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span4680 margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span 4329 4681 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4330 4682 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4331 4683 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4332 4684 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4333 Generated Constraints </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:4334 After constraints have been processed, a series of relationships are developed 4335 to determine new variables from the current parameters and "inverse" 4336 equations that determine dependent parameters from the new variables and 4337 independent parameters. This shows the resulting relationships, as well as any 4338 "Hold" variables. <o:p></o:p></span></p>4685 Generated <span class=GramE>Constraints <span style='font-weight:normal'>:</span></span></span></b><span 4686 style='mso-fareast-font-family:"Times New Roman"'> After constraints have been 4687 processed, a series of relationships are developed to determine new variables 4688 from the current parameters and "inverse" equations that determine 4689 dependent parameters from the new variables and independent parameters. This 4690 shows the resulting relationships, as well as any "Hold" variables. <o:p></o:p></span></p> 4339 4691 4340 4692 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4341 margin-left:1.5in;text-indent:-.25in;mso-list:l 0level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span4693 margin-left:1.5in;text-indent:-.25in;mso-list:l1 level1 lfo5;tab-stops:list .5in'><![if !supportLists]><span 4342 4694 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4343 4695 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4344 4696 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4345 4697 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Delete 4346 Selected </span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4347 This button will cause all the selected constraints on the current tab to be 4348 deleted. <o:p></o:p></span></p>4698 <span class=GramE>Selected <span style='font-weight:normal'>:</span></span></span></b><span 4699 style='mso-fareast-font-family:"Times New Roman"'> This button will cause all 4700 the selected constraints on the current tab to be deleted. <o:p></o:p></span></p> 4349 4701 4350 4702 <h5 style='margin-left:.5in'><a name=Constraints-SeqRef>Sequential Refinement … … 4354 4706 on constraints <a href="#Constraints">(above)</a> applies to sequential 4355 4707 refinements, the sequential refinement is performed by fitting each histogram 4356 individually and this affects how constraints are defined and processed for parameters 4357 keyed to a particular constraint number. When sequential refinement is selected 4358 (via the <a href="#Controls">Controls tree item</a>), it becomes possible to 4359 define constraints of form "<tt><i><span style='font-size:10.0pt'>p</span></i></tt>:*:<tt><i><span 4708 individually and this affects how constraints are defined and processed for 4709 parameters keyed to a particular constraint number. When sequential refinement 4710 is selected (via the <a href="#Controls">Controls tree item</a>), it becomes 4711 possible to define constraints of form "<span class=GramE><tt><i><span 4712 style='font-size:10.0pt'>p</span></i></tt>:*</span>:<tt><i><span 4360 4713 style='font-size:10.0pt'>name</span></i></tt>" and ":*:<tt><i><span 4361 4714 style='font-size:10.0pt'>name</span></i></tt>" (where "<tt><i><span 4362 4715 style='font-size:10.0pt'>p</span></i></tt>" is a phase number and <tt><i><span 4363 4716 style='font-size:10.0pt'>name</span></i></tt> is a parameter name). The 4364 "*" here is called a wildcard and in a constraint or equivalence will4365 cause that to be used for every histogram in turn. </p>4717 "*" here is called a wildcard <span class=GramE>and in a constraint</span> 4718 or equivalence will cause that to be used for every histogram in turn. </p> 4366 4719 4367 4720 <p class=MsoNormal style='margin-left:.75in'> </p> … … 4392 4745 histogram number will be ignored and constraints with a "*" where for 4393 4746 a histogram number will be used. Note that constraints on phase parameters (of 4394 form "</span>< tt><i><span style='font-size:10.0pt'>p</span></i></tt><span4395 style='mso-fareast-font-family:"Times New Roman"'>::</span>< tt><i><span4747 form "</span><span class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span 4748 style='mso-fareast-font-family:"Times New Roman"'>::</span></span><tt><i><span 4396 4749 style='font-size:10.0pt'>name</span></i></tt><span style='mso-fareast-font-family: 4397 4750 "Times New Roman"'>" -- without a histogram number specified) will be used … … 4413 4766 unsatisfiable conflict. <o:p></o:p></span></p> 4414 4767 4415 <p class=MsoNormal style='margin-left:.75in'>Also included when a sequential4416 refinementsis selected is a menu button labeled <b>"Selected4768 <p class=MsoNormal style='margin-left:.75in'>Also included when a <span 4769 class=GramE>sequential refinements</span> is selected is a menu button labeled <b>"Selected 4417 4770 histogram."</b> With this it is possible to look at constraint problems 4418 4771 when processing a specific histogram. </p> … … 4432 4785 4433 4786 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4434 text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4787 text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4435 4788 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4436 4789 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4440 4793 4441 4794 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4442 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4795 auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4443 4796 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4444 4797 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4449 4802 4450 4803 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4451 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4804 auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4452 4805 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4453 4806 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4456 4809 4457 4810 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4458 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4811 auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4459 4812 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 4460 4813 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4463 4816 4464 4817 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4465 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4818 auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4466 4819 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 4467 4820 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4468 4821 style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of 4469 4822 restraints and change individual values; grayed out regions cannot be changed. 4470 The ‘calc’ values are determined from the atom positions in your structure, 4471 ‘obs’ values are the target values for the restraint and ‘esd’ is the 4472 uncertainty used to weight the restraint in the refinement (multiplied bythe4473 weight factor).<o:p></o:p></span></p>4823 The ‘calc’ values are determined from the atom positions in your structure, ‘<span 4824 class=SpellE>obs</span>’ values are the target values for the restraint and ‘<span 4825 class=SpellE>esd</span>’ is the uncertainty used to weight the restraint in the 4826 refinement (multiplied by the weight factor).<o:p></o:p></span></p> 4474 4827 4475 4828 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4476 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span4829 auto;text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 4477 4830 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 4478 4831 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4482 4835 4483 4836 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4484 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4837 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4485 4838 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4486 4839 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4492 4845 4493 4846 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4494 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4847 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4495 4848 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 4496 4849 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4499 4852 this takes you through a sequence of dialog boxes which ask for the identities 4500 4853 of the atoms involved in the restraint and the value to be assigned to the 4501 restraint. The esd is given a default value which can be changed after the4502 restraints are created.<o:p></o:p></span></p>4854 restraint. The <span class=SpellE>esd</span> is given a default value which can 4855 be changed after the restraints are created.<o:p></o:p></span></p> 4503 4856 4504 4857 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4505 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4858 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4506 4859 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 4507 4860 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4510 4863 – if the phase is a ‘macromolecule’ then develop the restraints from a selected 4511 4864 ‘macro’ file based on those used in GSAS for this purpose. A file dialog box is 4512 shown directed to /GSASIImacros; be sure to select the correct file.<o:p></o:p></span></p> 4865 shown directed to /<span class=SpellE>GSASIImacros</span>; be sure to select 4866 the correct file.<o:p></o:p></span></p> 4513 4867 4514 4868 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4515 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4869 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4516 4870 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4517 4871 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4525 4879 case a dialog box will appear asking for the residue types or specific torsion 4526 4880 angles to plot. Each plot will show the observed distribution (blue) obtained 4527 from a wide variety of high resolution protein structures and those found (red 4528 dots) for your structure. The restraints are based on a pseudopotential (red 4529 curve or contours – favorable values at the peaks) which has been developed 4530 from the observed distributions for each residue type.<o:p></o:p></span></p> 4881 from a wide variety of <span class=GramE>high resolution</span> protein 4882 structures and those found (red dots) for your structure. The restraints are 4883 based on a pseudopotential (red curve or contours – favorable values at the 4884 peaks) which has been developed from the observed distributions for each 4885 residue type.<o:p></o:p></span></p> 4531 4886 4532 4887 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4533 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4888 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4534 4889 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 4535 4890 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4536 4891 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change 4537 4892 value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this 4538 changes the ‘ obsd’ value for selected restraints; a dialog box will appear4539 asking for the new value. <o:p></o:p></span></p>4893 changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a dialog 4894 box will appear asking for the new value. <o:p></o:p></span></p> 4540 4895 4541 4896 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4542 auto;text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4897 auto;text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4543 4898 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 4544 4899 style='font:7.0pt "Times New Roman"'> 4545 4900 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4546 style='mso-fareast-font-family:"Times New Roman"'>Change esd</span></b><span4547 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘ esd’4548 value for selected restraints; a dialog box will appear asking for the new 4549 value.<o:p></o:p></span></p>4901 style='mso-fareast-font-family:"Times New Roman"'>Change <span class=SpellE>esd</span></span></b><span 4902 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘<span 4903 class=SpellE>esd</span>’ value for selected restraints; a dialog box will 4904 appear asking for the new value.<o:p></o:p></span></p> 4550 4905 4551 4906 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 4552 text-indent:-.25in;mso-list:l 5level2 lfo6'><![if !supportLists]><span4907 text-indent:-.25in;mso-list:l7 level2 lfo6'><![if !supportLists]><span 4553 4908 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 4554 4909 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4573 4928 4574 4929 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4575 text-indent:-.25in;mso-list:l1 2level1 lfo7'><![if !supportLists]><span4930 text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span 4576 4931 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4577 4932 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4582 4937 4583 4938 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4584 auto;text-indent:-.25in;mso-list:l1 2level1 lfo7'><![if !supportLists]><span4939 auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span 4585 4940 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4586 4941 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4590 4945 4591 4946 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4592 auto;text-indent:-.25in;mso-list:l1 2level2 lfo7'><![if !supportLists]><b4947 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><b 4593 4948 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 4594 4949 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> … … 4603 4958 4604 4959 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4605 auto;text-indent:-.25in;mso-list:l1 2level2 lfo7'><![if !supportLists]><span4960 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span 4606 4961 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 4607 4962 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4609 4964 XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4610 4965 (Residue rigid bodies) this reads a text file containing a set of Cartesian 4611 coordinates describing a rigid body model. Each line has atom type ( e.g. C, Na,4612 etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>4966 coordinates describing a rigid body model. Each line has atom type (<span 4967 class=GramE>e.g.</span> C, Na, etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p> 4613 4968 4614 4969 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4615 auto;text-indent:-.25in;mso-list:l1 2level2 lfo7'><![if !supportLists]><span4970 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span 4616 4971 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 4617 4972 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4625 4980 4626 4981 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4627 auto;text-indent:-.25in;mso-list:l1 2level2 lfo7'><![if !supportLists]><span4982 auto;text-indent:-.25in;mso-list:l15 level2 lfo7'><![if !supportLists]><span 4628 4983 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4629 4984 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4631 4986 residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4632 4987 (Residue rigid bodies) this reads a predetermined macro file that contains 4633 standard (Engh & Huber) coordinates for the amino acids found in natural 4634 proteins along with predetermined variable torsion angle definitions.<o:p></o:p></span></p> 4988 standard (<span class=SpellE>Engh</span> & Huber) coordinates for the amino 4989 acids found in natural proteins along with predetermined variable torsion angle 4990 definitions.<o:p></o:p></span></p> 4635 4991 4636 4992 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4637 auto;text-indent:-.25in;mso-list:l1 2level1 lfo7'><![if !supportLists]><span4993 auto;text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span 4638 4994 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4639 4995 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4640 4996 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined 4641 you can plot it, change its name or manipulate any torsion angle to see the4642 effect on the plot.<o:p></o:p></span></p>4997 you can plot it, change its <span class=GramE>name</span> or manipulate any 4998 torsion angle to see the effect on the plot.<o:p></o:p></span></p> 4643 4999 4644 5000 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 4645 text-indent:-.25in;mso-list:l1 2level1 lfo7'><![if !supportLists]><span5001 text-indent:-.25in;mso-list:l15 level1 lfo7'><![if !supportLists]><span 4646 5002 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 4647 5003 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4657 5013 use the Calculate/Sequential refine menu command to run the refinement.) When 4658 5014 this is selected, the window tabulates the sequential refinement results. The 4659 columns are the parameter names; the naming convention is ‘p:h:name:n’ where 4660 ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the parameter 4661 name, and ‘n’ (if needed) is the item number (e.g. atom number). The rows are 4662 the data sets used in the sequential refinement.</p> 5015 columns are the parameter names; the naming convention is ‘<span class=SpellE>p:h:<span 5016 class=GramE>name:n</span></span>’ where ‘p’ is the phase number,’ h’ is the 5017 histogram number, ‘name’ is the parameter name, and ‘n’ (if needed) is the item 5018 number (e.g. atom number). The rows are the data sets used in the sequential 5019 refinement.</p> 4663 5020 4664 5021 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What 4665 5022 can I do here?<o:p></o:p></span></h5> 4666 5023 4667 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l1 1level1 lfo8'><![if !supportLists]><span5024 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span 4668 5025 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4669 5026 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span … … 4674 5031 matrix for the refinement with that data set.<o:p></o:p></span></h5> 4675 5032 4676 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l1 1level1 lfo8'><![if !supportLists]><span5033 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span 4677 5034 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4678 5035 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span … … 4684 5041 also shown.<o:p></o:p></span></h5> 4685 5042 4686 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l1 1level1 lfo8'><![if !supportLists]><span5043 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span 4687 5044 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4688 5045 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span … … 4694 5051 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 4695 5052 4696 <h5 style='margin-left:1.75in;text-indent:-.25in;mso-list:l1 1level2 lfo8'><![if !supportLists]><span5053 <h5 style='margin-left:1.75in;text-indent:-.25in;mso-list:l14 level2 lfo8'><![if !supportLists]><span 4697 5054 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4698 5055 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span … … 4701 5058 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4702 5059 normal;mso-bidi-font-weight:bold'> – this will create a text file of selected 4703 columns with values and corresponding esds. A file dialog box will appear; give 4704 a suitable file name; you may change directory if desired.<o:p></o:p></span></h5> 5060 columns with values and corresponding <span class=SpellE>esds</span>. A file 5061 dialog box will appear; give a suitable file name; you may change directory if 5062 desired.<o:p></o:p></span></h5> 4705 5063 4706 5064 <div class=MsoNormal align=center style='text-align:center'><span … … 4752 5110 4753 5111 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4754 style='mso-fareast-font-family:"Times New Roman"'>This window shows the reflections4755 for this single crystal data set. <o:p></o:p></span></p>5112 style='mso-fareast-font-family:"Times New Roman"'>This window shows the 5113 reflections for this single crystal data set. <o:p></o:p></span></p> 4756 5114 4757 5115 <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 … … 4761 5119 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'><span 4762 5120 style='mso-fareast-font-family:"Times New Roman"'>By default, the plot will 4763 show a l=0 layer of reflections on a square grid as rings proportional to F<sub>o</sub>4764 (blue), F<sub>c</sub> (green) and a central dot (green or red) proportional to 4765 F<sub>o</sub>-F<sub>c</sub>.<o:p></o:p></span></span></p>5121 show a l=0 layer of reflections on a square grid as rings proportional to <span 5122 class=SpellE>F<sub>o</sub></span> (blue), F<sub>c</sub> (green) and a central 5123 dot (green or red) proportional to <span class=SpellE>F<sub>o</sub></span>-F<sub>c</sub>.<o:p></o:p></span></span></p> 4766 5124 4767 5125 <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 … … 4798 5156 4799 5157 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 4800 Optimize PDF button can be used to refine the values of the "Flat 4801 Bkg", "Background ratio" and "Ruland width" parameters 4802 to best agree with the -4*pi*r line that is plotted for r < Rmin. Rmin 4803 should be set to a distance below the shortest expected interatomic distance 4804 for the material. </p> 5158 Optimize PDF button can be used to refine the values of the "Flat <span 5159 class=SpellE>Bkg</span>", "Background ratio" and "Ruland 5160 width" parameters to best agree with the -4*pi*r line that is plotted for 5161 r < <span class=SpellE>Rmin</span>. <span class=SpellE>Rmin</span> should be 5162 set to a distance below the shortest expected interatomic distance for the 5163 material. </p> 4805 5164 4806 5165 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What … … 4808 5167 4809 5168 <p style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 4810 PDF parameters can be changed, triggering recomputation of the <a 4811 href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a href="#PDF_F_Q">F(Q)</a> 4812 and <a href="#PDF_G_R">G(R) functions</a>. Available menu commands are: </p> 5169 PDF parameters can be changed, triggering <span class=SpellE>recomputation</span> 5170 of the <a href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a 5171 href="#PDF_F_Q">F(Q)</a> and <a href="#PDF_G_R">G(R) functions</a>. Available 5172 menu commands are: </p> 4813 5173 4814 5174 <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 … … 4824 5184 4825 5185 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4826 style='mso-fareast-font-family:"Times New Roman"'>Removes a previously-entered5186 style='mso-fareast-font-family:"Times New Roman"'>Removes a <span class=GramE>previously-entered</span> 4827 5187 element from the chemical formula. <o:p></o:p></span></p> 4828 5188 … … 4831 5191 4832 5192 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4833 style='mso-fareast-font-family:"Times New Roman"'>Copies the current PDF 4834 controlvalues to other PDF data entries <o:p></o:p></span></p>5193 style='mso-fareast-font-family:"Times New Roman"'>Copies the current PDF control 5194 values to other PDF data entries <o:p></o:p></span></p> 4835 5195 4836 5196 <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 … … 4838 5198 4839 5199 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4840 style='mso-fareast-font-family:"Times New Roman"'>Replaces the current PDF control4841 values with values read from a file (see Save controls). <o:p></o:p></span></p>5200 style='mso-fareast-font-family:"Times New Roman"'>Replaces the current PDF 5201 control values with values read from a file (see Save controls). <o:p></o:p></span></p> 4842 5202 4843 5203 <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 … … 4854 5214 style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDF for the 4855 5215 current entry. This is usually done automatically when values are changed, but 4856 if notthis can be forced with this menu item. <o:p></o:p></span></p>5216 if <span class=GramE>not</span> this can be forced with this menu item. <o:p></o:p></span></p> 4857 5217 4858 5218 <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 … … 4861 5221 <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 4862 5222 style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDFs for all 4863 selected PDF entries. This is usually done after Copy Controls is used. By 4864 default PDFs are optimized to reduce the low G(r) region, but this can be 4865 turned off. <o:p></o:p></span></p>5223 selected PDF entries. This is usually done after Copy Controls is used. By <span 5224 class=GramE>default</span> PDFs are optimized to reduce the low G(r) region, 5225 but this can be turned off. <o:p></o:p></span></p> 4866 5226 4867 5227 <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 … … 4916 5276 4917 5277 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4918 style='mso-fareast-font-family:"Times New Roman"'>Allows only some PDFs to be 4919 plotted,rather than all. <o:p></o:p></span></p>5278 style='mso-fareast-font-family:"Times New Roman"'>Allows only some PDFs to be plotted, 5279 rather than all. <o:p></o:p></span></p> 4920 5280 4921 5281 <p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b><span … … 4944 5304 4945 5305 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 4946 style='mso-fareast-font-family:"Times New Roman"'>for a waterfall plot of multiple4947 powder profiles, increase the offset so that later plots are shifted more to 4948 the left relative to previous plots. <o:p></o:p></span></p>5306 style='mso-fareast-font-family:"Times New Roman"'>for a waterfall plot of 5307 multiple powder profiles, increase the offset so that later plots are shifted 5308 more to the left relative to previous plots. <o:p></o:p></span></p> 4949 5309 4950 5310 <p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b><span … … 4985 5345 4986 5346 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>This 4987 shows the I(Q) function. See the <a href="#PDF_Controls">PDF Controls</a> for 4988 informationon menu commands and plot options, </p>5347 shows the I(Q) function. See the <a href="#PDF_Controls">PDF Controls</a> for information 5348 on menu commands and plot options, </p> 4989 5349 4990 5350 <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 … … 5019 5379 window shows whatever comment lines found in a “metadata” file when the image 5020 5380 data file was read by GSAS-II. If you are lucky, there will be useful 5021 information here (e.g. sample name, date collected, wavelength used, etc.). If 5022 not, this window will be blank. The text is read-only.</p> 5381 information here (<span class=GramE>e.g.</span> sample name, date collected, 5382 wavelength used, etc.). If not, this window will be blank. The text is 5383 read-only.</p> 5023 5384 5024 5385 <h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>Image … … 5026 5387 5027 5388 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5028 style='mso-fareast-font-family:"Times New Roman"'>This window displays calibration5029 values needed to convert pixel locations to two-theta and azimuth. Also shown 5030 are controls that determine how integration is performed. <o:p></o:p></span></p>5389 style='mso-fareast-font-family:"Times New Roman"'>This window displays 5390 calibration values needed to convert pixel locations to two-theta and azimuth. 5391 Also shown are controls that determine how integration is performed. <o:p></o:p></span></p> 5031 5392 5032 5393 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>Menu 5033 command for this window are used to perform calibration (fitting the 5034 calibration values from a diffraction pattern image taken with a calibrant) and 5035 for integration. Other menu commands allow the values on the window to be saved 5036 to a file, read from a file or copied to other images. The "Xfer 5037 Angles" menu command scales the current integration range for other images 5038 located at different detector distances. <span class=MsoHyperlink><span 5039 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p> 5394 command for this window <span class=GramE>are</span> used to perform 5395 calibration (fitting the calibration values from a diffraction pattern image 5396 taken with a calibrant) and for integration. Other menu commands allow the 5397 values on the window to be saved to a file, read from a <span class=GramE>file</span> 5398 or copied to other images. The "Xfer Angles" menu command scales the 5399 current integration range for other images located at different detector 5400 distances. <span class=MsoHyperlink><span style='color:windowtext;text-decoration: 5401 none;text-underline:none'><o:p></o:p></span></span></p> 5040 5402 5041 5403 <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 … … 5044 5406 <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 5045 5407 style='mso-fareast-font-family:"Times New Roman"'>Image masks are used 5046 designate areas of an image that should not be included in the integration, 5047 typically used due to detector irregularities, shadows of the beamstop,5408 designate areas of an image that should not be included in the integration, typically 5409 used due to detector irregularities, shadows of the <span class=SpellE>beamstop</span>, 5048 5410 single-crystal peaks from a mounting, etc. Masks can be created with a menu 5049 5411 command or with keyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p> 5050 5412 5051 5413 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5052 margin-left:1.0in;text-indent:-.25in;mso-list:l1 3level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span5414 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5053 5415 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5054 5416 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5057 5419 5058 5420 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5059 margin-left:1.0in;text-indent:-.25in;mso-list:l1 3level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span5421 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5060 5422 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5061 5423 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5065 5427 5066 5428 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5067 margin-left:1.0in;text-indent:-.25in;mso-list:l1 3level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span5429 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5068 5430 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5069 5431 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5070 5432 style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occlude a section 5071 of a Bragg reflection, similar to a ring mask, except that in addition to the5072 location and thickness of the ring, the mask has a starting and ending 5073 azimuthal angle. <o:p></o:p></span></p>5433 of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except 5434 that in addition to the location and thickness of the ring, the mask has a 5435 starting and ending azimuthal angle. <o:p></o:p></span></p> 5074 5436 5075 5437 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5076 margin-left:1.0in;text-indent:-.25in;mso-list:l1 3level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span5438 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5077 5439 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 5078 5440 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5079 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an 5080 arbitary region created by line segments joining a series of points specified 5081 in image coordinates (mm). Pixels inside the polygon mask are not used for 5082 integration. <o:p></o:p></span></p>5441 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an <span 5442 class=SpellE>arbitary</span> region created by line segments joining a series 5443 of points specified in image coordinates (mm). Pixels inside the polygon mask 5444 are not used for integration. <o:p></o:p></span></p> 5083 5445 5084 5446 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5085 margin-left:1.0in;text-indent:-.25in;mso-list:l1 3level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span5447 margin-left:1.0in;text-indent:-.25in;mso-list:l17 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5086 5448 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5087 5449 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5088 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an 5089 arbitary region created by line segments joining a series of points specified 5090 in image coordinates (mm). Typically a point is placed near each corner of the 5091 image. Only pixels inside the frame mask are used for integration. Only one5092 frame mask can be defined. <o:p></o:p></span></p>5450 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an <span 5451 class=SpellE>arbitary</span> region created by line segments joining a series 5452 of points specified in image coordinates (mm). <span class=GramE>Typically</span> 5453 a point is placed near each corner of the image. Only pixels inside the frame 5454 mask are used for integration. Only one frame mask can be defined. <o:p></o:p></span></p> 5093 5455 5094 5456 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What … … 5115 5477 5116 5478 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5117 margin-left:1.5in;text-indent:-.25in;mso-list:l1 0level1 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]><span5479 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5118 5480 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5119 5481 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5121 5483 5122 5484 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5123 Spot masks</b> after a menu command by clicking on the location on the image 5124 thatshould be masked. There are also two ways to create spot masks with the5485 Spot masks</b> after a menu command by clicking on the location on the image that 5486 should be masked. There are also two ways to create spot masks with the 5125 5487 keyboard: </p> 5126 5488 5127 5489 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5128 margin-left:2.2in;text-indent:-.25in;mso-list:l1 0level2 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]><span5490 margin-left:2.2in;text-indent:-.25in;mso-list:l13 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5129 5491 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 5130 5492 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span 5131 5493 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5132 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then 5133 left-click successively on multiple locations for spot masks. Press the 's' key 5134 again or <a href="#Mac_rightclick">right-click*</a> to stop adding spot masks. <o:p></o:p></span></p> 5494 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then <span 5495 class=GramE>left-click</span> successively on multiple locations for spot 5496 masks. Press the 's' key again or <a href="#Mac_rightclick">right-click*</a> to 5497 stop adding spot masks. <o:p></o:p></span></p> 5135 5498 5136 5499 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5137 margin-left:2.2in;text-indent:-.25in;mso-list:l1 0level2 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]><span5500 margin-left:2.2in;text-indent:-.25in;mso-list:l13 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5138 5501 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 5139 5502 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 5144 5507 5145 5508 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5146 default size for newly-created spot masks is determined by the <tt><span5147 style='font-size:10.0pt'>Spot_mask_diameter</span></tt> <a href="#Preferences">configuration 5148 variable</a> or 1.0 mm, if not specified. </p>5509 default size for <span class=GramE>newly-created</span> spot masks is 5510 determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Spot_mask_diameter</span></tt></span> 5511 <a href="#Preferences">configuration variable</a> or 1.0 mm, if not specified. </p> 5149 5512 5150 5513 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5151 Spot mask location</b> by left-clicking inside or on the edge the of the mask5152 and then drag the spot mask to a new location. </p>5514 Spot mask location</b> by <span class=GramE>left-clicking</span> inside or on 5515 the edge the of the mask and then drag the spot mask to a new location. </p> 5153 5516 5154 5517 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit … … 5157 5520 5158 5521 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5159 margin-left:1.5in;text-indent:-.25in;mso-list:l1 0level1 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]><span5522 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5160 5523 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5161 5524 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5163 5526 5164 5527 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5165 Ring masks</b> with a menu command and then by left-clicking on the mask 5166 center; Or, by pressing the 'r' key and then left-clicking. (<a 5167 href="#Mac_rightclick">Right-click*</a>to cancel.) </p>5528 Ring masks</b> with a menu command and then by left-clicking on the mask center; 5529 Or, by pressing the 'r' key and then left-clicking. (<a href="#Mac_rightclick">Right-click*</a> 5530 to cancel.) </p> 5168 5531 5169 5532 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5170 default thickness for newly-created ring masks is determined by the <tt><span 5171 style='font-size:10.0pt'>Ring_mask_thickness</span></tt> <a href="#Preferences">configuration 5172 variable</a> or 0.1 degrees (2theta) if not specified. </p> 5533 default thickness for <span class=GramE>newly-created</span> ring masks is 5534 determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span> 5535 <a href="#Preferences">configuration variable</a> or 0.1 degrees (2theta) if 5536 not specified. </p> 5173 5537 5174 5538 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5175 Ring mask location</b> by left-clicking on either the inner or outer circle and5176 drag the circle to the new radius. </p>5539 Ring mask location</b> by <span class=GramE>left-clicking</span> on either the 5540 inner or outer circle and drag the circle to the new radius. </p> 5177 5541 5178 5542 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5179 5543 Ring mask thickness</b> by <a href="#Mac_rightclick">right-clicking*</a> either 5180 on the inner or outer circle and drag the the circle change spacing between the5181 inner and outer circle. </p>5544 on the inner or outer circle and drag the <span class=SpellE>the</span> circle 5545 change spacing between the inner and outer circle. </p> 5182 5546 5183 5547 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5184 margin-left:1.5in;text-indent:-.25in;mso-list:l1 0level1 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]><span5548 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5185 5549 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5186 5550 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5187 5551 style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occludes a section 5188 of a Bragg reflection, similar to a ring mask, except that in addition to the5189 location and thickness of the ring, the mask has a starting and ending5190 a zimuthal angle. <o:p></o:p></span></p>5552 of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except that 5553 in addition to the location and thickness of the ring, the mask has a starting 5554 and ending azimuthal angle. <o:p></o:p></span></p> 5191 5555 5192 5556 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create … … 5196 5560 5197 5561 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5198 default size for newly-created ring masks is determined by <a5199 href="#Preferences">configuration variables</a><br>5200 thickness: < tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt>5562 default size for <span class=GramE>newly-created</span> ring masks is 5563 determined by <a href="#Preferences">configuration variables</a><br> 5564 thickness: <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span> 5201 5565 (0.1 degrees 2theta if not specified) and <br> 5202 azimuthal range: < tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt>5566 azimuthal range: <span class=SpellE><tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt></span> 5203 5567 (10.0 degrees if not specified.) </p> 5204 5568 5205 5569 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5206 Arc mask location</b> by left-clicking on either the inner or outer circle and 5207 drag the circle to the new radius. Alternately, left-click on the upper or 5208 lower arc limit (the straight lines) and drag them to rotate the center of the 5209 arc azimuthal range to a new position. </p> 5570 Arc mask location</b> by <span class=GramE>left-clicking</span> on either the 5571 inner or outer circle and drag the circle to the new radius. Alternately, <span 5572 class=GramE>left-click</span> on the upper or lower arc limit (the straight 5573 lines) and drag them to rotate the center of the arc azimuthal range to a new 5574 position. </p> 5210 5575 5211 5576 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5212 5577 Arc mask thickness or range</b> by <a href="#Mac_rightclick">right-clicking*</a> 5213 either on the inner or outer circle and drag the the circle change spacing5214 between the inner and outer circle. Alternately, <a href="#Mac_rightclick">right-click*</a> 5215 on the upper or lower arc limit (the straight lines) and drag them to change5216 the arc azimuthal range. </p>5578 either on the inner or outer circle and drag the <span class=SpellE>the</span> 5579 circle change spacing between the inner and outer circle. Alternately, <a 5580 href="#Mac_rightclick">right-click*</a> on the upper or lower arc limit (the 5581 straight lines) and drag them to change the arc azimuthal range. </p> 5217 5582 5218 5583 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5219 margin-left:1.5in;text-indent:-.25in;mso-list:l1 0level1 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]><span5584 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5220 5585 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 5221 5586 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5222 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an 5223 arbitary region created by line segments joining a series of points specified 5224 in image coordinates (mm). Pixels inside the polygon mask are not used for 5225 integration. <o:p></o:p></span></p>5587 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an <span 5588 class=SpellE>arbitary</span> region created by line segments joining a series 5589 of points specified in image coordinates (mm). Pixels inside the polygon mask 5590 are not used for integration. <o:p></o:p></span></p> 5226 5591 5227 5592 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5228 Polygon masks</b> with a menu command and then by left-clicking successively on5229 the vertices of the polygon shape surrounding pixels to be excluded. After the5230 last point is defined, <a href="#Mac_rightclick">right-click*</a> anywhere to 5231 close the mask. Alternately, press the 'p' key and then left-click, as before, to 5232 define the mask and <a href="#Mac_rightclick">right-click*</a> anywhere to 5233 close the mask. </p>5593 Polygon masks</b> with a menu command and then by <span class=GramE>left-clicking</span> 5594 successively on the vertices of the polygon shape surrounding pixels to be 5595 excluded. After the last point is defined, <a href="#Mac_rightclick">right-click*</a> 5596 anywhere to close the mask. Alternately, press the 'p' key and then left-click, 5597 as before, to define the mask and <a href="#Mac_rightclick">right-click*</a> 5598 anywhere to close the mask. </p> 5234 5599 5235 5600 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5236 Polygon mask</b> by left-clicking on any point at a vertex in the polygon mask 5237 and drag that point to a new position. If the vertex is dragged to the same 5238 position as any other vertex in the mask the dragged point is deleted. </p> 5601 Polygon mask</b> by <span class=GramE>left-clicking</span> on any point at a 5602 vertex in the polygon mask and drag that point to a new position. If the vertex 5603 is dragged to the same position as any other vertex in the mask the dragged 5604 point is deleted. </p> 5239 5605 5240 5606 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add … … 5244 5610 5245 5611 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5246 margin-left:1.5in;text-indent:-.25in;mso-list:l1 0level1 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]><span5612 margin-left:1.5in;text-indent:-.25in;mso-list:l13 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5247 5613 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5248 5614 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5249 5615 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an 5250 5616 arbitrary region created by line segments joining a series of points specified 5251 in image coordinates (mm). Typically a point is placed near each corner of the5252 image. Only pixels inside the frame mask are used for integration. Only one 5253 frame mask can be defined. <o:p></o:p></span></p>5617 in image coordinates (mm). <span class=GramE>Typically</span> a point is placed 5618 near each corner of the image. Only pixels inside the frame mask are used for 5619 integration. Only one frame mask can be defined. <o:p></o:p></span></p> 5254 5620 5255 5621 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5256 a Frame mask</b> with a menu command and then by left-clicking successively on5257 the vertices of a polygon. After the last point is defined, <a5258 href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask. 5259 Alternately, press the 'f' key and then left-click, as before, to define the 5260 mask and <a href="#Mac_rightclick">right-click*</a> anywhere to close the mask. 5261 Note thatif a Frame mask already exists, using the 'f' key or the "Create5622 a Frame mask</b> with a menu command and then by <span class=GramE>left-clicking</span> 5623 successively on the vertices of a polygon. After the last point is defined, <a 5624 href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask. Alternately, 5625 press the 'f' key and then left-click, as before, to define the mask and <a 5626 href="#Mac_rightclick">right-click*</a> anywhere to close the mask. Note that 5627 if a Frame mask already exists, using the 'f' key or the "Create 5262 5628 Frame" menu item causes the existing frame mask to be deleted. </p> 5263 5629 5264 5630 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5265 the Frame mask</b> by left-clicking on any point at a vertex in the frame mask 5266 and drag that point to a new position. If the vertex is dragged to the same position 5267 as any other vertex in the mask the dragged point is deleted. </p> 5631 the Frame mask</b> by <span class=GramE>left-clicking</span> on any point at a 5632 vertex in the frame mask and drag that point to a new position. If the vertex 5633 is dragged to the same position as any other vertex in the mask the dragged 5634 point is deleted. </p> 5268 5635 5269 5636 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add … … 5309 5676 5310 5677 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment 5311 lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If you5312 are lucky, there will be useful information here (e.g. sample name, date 5313 collected, wavelength used, etc.). If not, this window will be blank. The text 5314 is read-only.</p>5678 lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If 5679 you are lucky, there will be useful information here (<span class=GramE>e.g.</span> 5680 sample name, date collected, wavelength used, etc.). If not, this window will 5681 be blank. The text is read-only.</p> 5315 5682 5316 5683 <h4><a name="PKS_Limits">Limits</a></h4> … … 5322 5689 fitting. Units are 2<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 5323 5690 mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family: 5324 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>.< o:p></o:p></p>5691 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>.</p> 5325 5692 5326 5693 <h5 style='margin-left:.25in'><span style='mso-fareast-font-family:"Times New Roman"'>What 5327 5694 can I do here?<o:p></o:p></span></h5> 5328 5695 5329 <p style='margin-left:.5in'>You can change the "new" values for Tmin 5330 and Tmax as needed. Change the upper and lower Tmin values by clicking on the 5696 <p style='margin-left:.5in'>You can change the "new" values for <span 5697 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change 5698 the upper and lower <span class=SpellE>Tmin</span> values by clicking on the 5331 5699 appropriate vertical line and dragging it to the right or left or by typing 5332 values into the data window. < o:p></o:p></p>5333 5334 <p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ < o:p></o:p></p>5700 values into the data window. </p> 5701 5702 <p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ </p> 5335 5703 5336 5704 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 5347 5715 5348 5716 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:PKS_Instrument_Parameters'>This 5349 window shows the relevant instrument parameters for a peaks list; namely a wavelength 5350 and zero needed to relate d-spacing to 2Q. Neither are refinable.</span></p> 5717 window shows the relevant instrument parameters for a peaks list; namely a 5718 wavelength and zero needed to relate d-spacing to 2</span><span 5719 style='mso-bookmark:PKS_Instrument_Parameters'><span style='font-family:Symbol; 5720 mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman"; 5721 mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type: 5722 symbol;mso-symbol-font-family:Symbol'>Q</span></span>. Neither are refinable.</span></p> 5351 5723 5352 5724 <h5 style='margin-left:.25in'><span style='mso-bookmark:PKS_Instrument_Parameters'><span … … 5356 5728 5357 5729 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 5358 text-indent:-.25in;mso-list:l 4 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span5730 text-indent:-.25in;mso-list:l5 level1 lfo11'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5359 5731 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5360 5732 color:windowtext;text-decoration:none;text-underline:none'><span … … 5362 5734 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5363 5735 "Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’ 5364 – (many are irrelevant & will probably be removed at some point; only useful5365 ones will be mentioned below). <span class=MsoHyperlink><span style='color: 5366 windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>5736 – (many are irrelevant & will probably be removed at some point; only 5737 useful ones will be mentioned below). <span class=MsoHyperlink><span 5738 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 5367 5739 5368 5740 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5369 auto;text-indent:-.25in;mso-list:l 7 level2 lfo13;tab-stops:list .75in 1.0in'><span5741 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span 5370 5742 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5371 5743 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5381 5753 5382 5754 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5383 auto;text-indent:-.25in;mso-list:l 7 level2 lfo13;tab-stops:list .75in 1.0in'><span5755 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span 5384 5756 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5385 5757 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5389 5761 style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b></span><span 5390 5762 style='mso-bookmark:PKS_Instrument_Parameters'><span style='mso-fareast-font-family: 5391 "Times New Roman"'>- loads a GSAS-II instrument parameter file (name.instprm), 5392 replacing the existing instrument parameter values. All refinement flags are 5393 unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 5763 "Times New Roman"'>- loads a GSAS-II instrument parameter file (<span 5764 class=SpellE><span class=GramE>name.instprm</span></span>), replacing the 5765 existing instrument parameter values. All refinement flags are unset.<span 5766 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 5394 5767 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></span></p> 5395 5768 5396 5769 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5397 auto;text-indent:-.25in;mso-list:l 7 level2 lfo13;tab-stops:list .75in 1.0in'><span5770 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span 5398 5771 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5399 5772 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span … … 5402 5775 profile… - </span></b></span><span style='mso-bookmark:PKS_Instrument_Parameters'><span 5403 5776 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument 5404 parameter values in a simple text file ( name.instprm); you will be prompted for5405 the file name – do not change the extension. This file may be edited but heed 5406 the warning to not change the parameter names, the order of the parameter5407 records or add new parameter records as this will invalidate the file. You may 5408 only change the numeric values if necessary. You can change or add comment 5409 records (begin with ‘#’).</span><o:p></o:p></span></p>5777 parameter values in a simple text file (<span class=SpellE><span class=GramE>name.instprm</span></span>); 5778 you will be prompted for the file name – do not change the extension. This file 5779 may be edited but heed the warning to not change the parameter names, the order 5780 of the parameter records or add new parameter records as this will invalidate 5781 the file. You may only change the numeric values if necessary. You can change 5782 or add comment records (begin with ‘#’).</span></span></p> 5410 5783 5411 5784 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5412 auto;text-indent:-.25in;mso-list:l 7 level2 lfo13;tab-stops:list .75in 1.0in'><span5785 auto;text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><span 5413 5786 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5414 5787 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span … … 5423 5796 5424 5797 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 5425 text-indent:-.25in;mso-list:l 7 level1 lfo13'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span5798 text-indent:-.25in;mso-list:l9 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5426 5799 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5427 5800 color:windowtext;text-decoration:none;text-underline:none'><span 5428 5801 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5429 5802 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5430 "Times New Roman"'>You can change any of the instrument coefficients< span5803 "Times New Roman"'>You can change any of the instrument coefficients</span><span 5431 5804 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5432 text-underline:none'><o:p></o:p></span></span></span></ span></p>5805 text-underline:none'><o:p></o:p></span></span></span></p> 5433 5806 5434 5807 <span style='mso-bookmark:PKS_Instrument_Parameters'></span> … … 5445 5818 PKS_Index_Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>). 5446 5819 It was filled when the import of the peaks list was done. It shows 2Q position 5447 as input or calculated from provided d-spacing and wavelength given in Instrument 5448 Parameters. Note that peaks from a neutron TOF pattern could be entered here as 5449 d-spacings in descending order and a suitable wavelength used in the Instrument 5450 Parameters. When indexing is completed, this display will show the resulting 5451 hkl values for every indexed reflection along with the calculated d-spacing (‘d-calc’) 5452 for the selected unit cell in </span></span><a href="#Unit_Cells_List"><span 5453 style='mso-bookmark:PKS_Index_Peak_List'><b><span style='mso-fareast-font-family: 5454 "Times New Roman"'>Unit Cells List</span></b></span><span style='mso-bookmark: 5455 PKS_Index_Peak_List'></span></a><span style='mso-bookmark:PKS_Index_Peak_List'><span 5456 style='mso-fareast-font-family:"Times New Roman"'>.</span> </span><span 5457 style='mso-bookmark:PKS_Index_Peak_List'><span style='mso-fareast-font-family: 5458 "Times New Roman"'>.<span class=MsoHyperlink><span style='color:windowtext; 5459 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 5820 as input or calculated from provided d-spacing and wavelength given in 5821 Instrument Parameters. Note that peaks from a neutron TOF pattern could be 5822 entered here as d-spacings in descending order and a suitable wavelength used 5823 in the Instrument Parameters. When indexing is completed, this display will 5824 show the resulting <span class=SpellE>hkl</span> values for every indexed 5825 reflection along with the calculated d-spacing (‘d-calc’) for the selected unit 5826 cell in </span></span><a href="#Unit_Cells_List"><span style='mso-bookmark: 5827 PKS_Index_Peak_List'><b><span style='mso-fareast-font-family:"Times New Roman"'>Unit 5828 Cells List</span></b></span><span style='mso-bookmark:PKS_Index_Peak_List'></span></a><span 5829 style='mso-bookmark:PKS_Index_Peak_List'><span class=GramE><span 5830 style='mso-fareast-font-family:"Times New Roman"'>.</span> <span 5831 style='mso-fareast-font-family:"Times New Roman"'>.</span></span></span><span 5832 style='mso-bookmark:PKS_Index_Peak_List'><span class=MsoHyperlink><span 5833 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5834 none;text-underline:none'><o:p></o:p></span></span></span></p> 5460 5835 5461 5836 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5465 5840 5466 5841 <p class=MsoListParagraph style='margin-left:.75in;mso-add-space:auto; 5467 text-indent:-.25in;mso-list:l 15 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'><span5842 text-indent:-.25in;mso-list:l20 level1 lfo13;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5468 5843 style='mso-bookmark:PKS_Index_Peak_List'><![if !supportLists]><span 5469 5844 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5470 5845 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5471 5846 style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual 5472 peaks from indexing by unchecking the corresponding ‘use’ box.< o:p></o:p></span></span></p>5847 peaks from indexing by unchecking the corresponding ‘use’ box.</span></span></p> 5473 5848 5474 5849 <span style='mso-bookmark:PKS_Index_Peak_List'></span> … … 5504 5879 style='mso-bidi-font-weight:normal'>X20</b> gives number of unindexed lines out 5505 5880 of the 1<sup>st</sup> 20 lines and <b>Nc</b> gives total number of reflections 5506 generated for each solution. < o:p></o:p></span></p>5881 generated for each solution. </span></p> 5507 5882 5508 5883 <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 5509 5884 style='mso-bookmark:PKS_Unit_Cells_List'>The "Copy Cell" menu command 5510 5885 copies a selected solution to the Unit cell values; the Bravais lattice shown 5511 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show hkl5512 positions</b> to generate the allowed reflection positions, which are visually 5513 superimposed on the displayed powder pattern to visually confirm the indexing. 5514 Pay particular attention to any unmatched peaks in the pattern. A <b 5515 style='mso-bidi-font-weight:normal'>Space group</b> can be selected from the5516 pulldown box to remove reflections based on space group extinctions and 5517 visually eliminate possibilities. <o:p></o:p></span></p>5886 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show <span 5887 class=SpellE>hkl</span> positions</b> to generate the allowed reflection 5888 positions, which are visually superimposed on the displayed powder pattern to 5889 visually confirm the indexing. Pay particular attention to any unmatched peaks 5890 in the pattern. A <b style='mso-bidi-font-weight:normal'>Space group</b> can be 5891 selected from the pulldown box to remove reflections based on space group 5892 extinctions and visually eliminate possibilities. </span></p> 5518 5893 5519 5894 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5520 margin-left:.95in;text-indent:-.25in;mso-list:l1 4 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span5895 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5521 5896 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5522 5897 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span … … 5528 5903 5529 5904 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5530 margin-left:.95in;text-indent:-.25in;mso-list:l1 4 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span5905 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5531 5906 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5532 5907 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span … … 5536 5911 5537 5912 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5538 margin-left:.95in;text-indent:-.25in;mso-list:l1 4 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span5913 margin-left:.95in;text-indent:-.25in;mso-list:l18 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5539 5914 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5540 5915 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span … … 5554 5929 Phase" menu command to read this information from a phase that has been 5555 5930 read into a project or from a file (such as a CIF) using the "Cell 5556 Index/Refine"/"Import Cell" menu command. < o:p></o:p></span></p>5931 Index/Refine"/"Import Cell" menu command. </span></p> 5557 5932 5558 5933 <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 … … 5563 5938 symmetry cells or magnetic subgroups, respectively. Also note the 5564 5939 "Transform Cell" command in that menu that can perform many common 5565 lattice transformations, apply a user-supplied cell transformation or create a5566 magnetic phase. <o:p></o:p></span></p>5940 lattice transformations, apply a user-supplied cell <span class=GramE>transformation</span> 5941 or create a magnetic phase. </span></p> 5567 5942 5568 5943 <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 … … 5572 5947 style='mso-bookmark:PKS_Unit_Cells_List'>, use the "Cell 5573 5948 Index/Refine"/"Refine Cell" menu command. The results will be 5574 placed in the <b>Indexing Result</b> table with ‘<b>use’</b> selected. < o:p></o:p></span></p>5949 placed in the <b>Indexing Result</b> table with ‘<b>use’</b> selected. </span></p> 5575 5950 5576 5951 <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 … … 5581 5956 href="#General"><span style='mso-bookmark:PKS_Unit_Cells_List'>General </span><span 5582 5957 style='mso-bookmark:PKS_Unit_Cells_List'></span></a><span style='mso-bookmark: 5583 PKS_Unit_Cells_List'>window for that phase. < o:p></o:p></span></p>5958 PKS_Unit_Cells_List'>window for that phase. </span></p> 5584 5959 5585 5960 <p style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5586 5961 style='mso-bookmark:PKS_Unit_Cells_List'><a name="Laue_List"><b>GSAS-II Laue 5587 classes</b> (note that some redundant entries are included for convenience.)< o:p></o:p></a></span></p>5962 classes</b> (note that some redundant entries are included for convenience.)</a></span></p> 5588 5963 5589 5964 <span style='mso-bookmark:Laue_List'></span> 5590 5965 5591 5966 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5592 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span5967 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5593 5968 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5594 5969 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5599 5974 5600 5975 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5601 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span5976 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5602 5977 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5603 5978 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5608 5983 5609 5984 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5610 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span5985 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5611 5986 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5612 5987 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5617 5992 5618 5993 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5619 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span5994 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5620 5995 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5621 5996 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5626 6001 5627 6002 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5628 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span6003 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5629 6004 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5630 6005 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5632 6007 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 5633 6008 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Orthorhombic: 5634 Fmmm, Immm, Ammm, Bmmm, Cmmm, Pmmm <o:p></o:p></span></span></p> 6009 <span class=SpellE>Fmmm</span>, <span class=SpellE>Immm</span>, <span 6010 class=SpellE>Ammm</span>, <span class=SpellE>Bmmm</span>, <span class=SpellE>Cmmm</span>, 6011 <span class=SpellE>Pmmm</span> <o:p></o:p></span></span></p> 5635 6012 5636 6013 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5637 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span6014 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5638 6015 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5639 6016 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5644 6021 5645 6022 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5646 margin-left:1.0in;text-indent:-.25in;mso-list:l 2 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'><span6023 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo15;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5647 6024 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5648 6025 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; … … 5663 6040 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment 5664 6041 lines found above the QIE table when the small angle data file was read by 5665 GSAS-II. If you are lucky, there will be useful information here ( e.g. sample5666 name, date collected, wavelength used, etc.). If not, this window will be 5667 blank. The text is read-only.</p>6042 GSAS-II. If you are lucky, there will be useful information here (<span 6043 class=GramE>e.g.</span> sample name, date collected, wavelength used, etc.). If 6044 not, this window will be blank. The text is read-only.</p> 5668 6045 5669 6046 <h4><a name="SASD_Limits">Limits</a></h4> 5670 6047 6048 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'>This 6049 window shows the limits in position to be used in any fitting for this small 6050 angle scattering data. The ‘original’ values are obtained from the minimum 6051 & maximum values in the data. The ‘new’ values determine the range of data 6052 that will be used in fitting. Units are in Q (</span><span style='mso-bookmark: 6053 SASD_Limits'><span style='font-family:"Calibri",sans-serif'>Å</span><sup>-1</sup>).</span></p> 6054 6055 <h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'><span 6056 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5> 6057 6058 <p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>You can 6059 change the "new" values for <span class=SpellE>Tmin</span> and <span 6060 class=SpellE>Tmax</span> as needed. Change the upper and lower <span 6061 class=SpellE>Tmin</span> values by clicking on the appropriate vertical line 6062 and dragging it to the right or left or by typing values into the data window. </span></p> 6063 6064 <p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>Menu ‘<b>Edit 6065 Limits</b>’ </span></p> 6066 6067 <p class=MsoNormal style='margin-left:.75in'><span style='mso-bookmark:SASD_Limits'><b><span 6068 style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span 6069 style='mso-bookmark:SASD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p> 6070 6071 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Limits'><span 6072 style='mso-fareast-font-family:"Times New Roman"'>this copies the limits shown 6073 to other selected small angle patterns. If used, a dialog box (Copy Parameters) 6074 will appear showing the list of available small angle patterns, you can copy 6075 the limits parameters to any or all of them; select ‘All’ to copy them to all 6076 patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. <o:p></o:p></span></span></p> 6077 5671 6078 <span style='mso-bookmark:SASD_Limits'></span> 5672 6079 5673 6080 <h4><a name="SASD_Instrument_Parameters">Instrument Parameters</a></h4> 5674 6081 6082 <p class=MsoNormal style='margin-left:.25in'>This window shows the relevant 6083 instrument parameter for small angle data; namely a wavelength to relate Q to 6084 scattering angle (2<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman"; 6085 mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family: 6086 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>). 6087 It is not refinable.</p> 6088 6089 <h5 style='margin-left:.25in'><span style='mso-fareast-font-family:"Times New Roman"'>What 6090 can I do here?</span><span class=MsoHyperlink><span style='color:#00B0F0; 6091 text-decoration:none;text-underline:none'><o:p></o:p></span></span></h5> 6092 6093 <p class=MsoNormal style='text-indent:.25in'><span style='mso-fareast-font-family: 6094 "Times New Roman"'><span style='mso-tab-count:1'> </span>1. Menu ‘<b 6095 style='mso-bidi-font-weight:normal'>Operations</b>’ – <span class=MsoHyperlink><span 6096 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 6097 6098 <p class=MsoListParagraph style='margin-left:1.25in;mso-add-space:auto; 6099 text-indent:-.25in;mso-list:l9 level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span 6100 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 6101 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 6102 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span 6103 style='mso-fareast-font-family:"Times New Roman"'> – this copies the instrument 6104 parameter shown to other selected small angle data. If used, a dialog box (Copy 6105 parameters) will appear showing the list of available small angle data, you can 6106 copy the wavelength to any or all of them; select ‘All’ to copy them to all 6107 patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. </span></p> 6108 6109 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 6110 "Times New Roman"'>2. You can change the wavelength.</span></p> 6111 5675 6112 <h4><a name="SASD_Substances">Substances</a></h4> 5676 6113 6114 <p class=MsoNormal><span style='mso-bookmark:SASD_Substances'>This window shows 6115 the substances that make up the small angle scattering sample. By default, 6116 “vacuum” and “unit scatterer” are included; others can be added as needed. The 6117 desired substances must be added to Sample Parameters (below) before their use 6118 in constructing scattering models for small angle data analysis.</span></p> 6119 6120 <h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Substances'><span 6121 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span></span><span 6122 style='mso-bookmark:SASD_Substances'><span class=MsoHyperlink><span 6123 style='color:#00B0F0;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h5> 6124 6125 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 6126 text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6127 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6128 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 6129 ‘<b>Edit substance</b>’ –</span></p> 6130 6131 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6132 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6133 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6134 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 6135 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Load 6136 substance</b> – select from a suite of various substance predefined by GSAS-II 6137 as defined in <b>GSASII/Substances.py</b>. You may add to this list by adding a 6138 file, UserSubstances.py, by following the substance format as described in 6139 Substances.py. Place your UserSubstances.py in the GSAS-II directory.</span></p> 6140 6141 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6142 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6143 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6144 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 6145 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Reload 6146 substances</b> – this recomputes the scattering contrast data for the 6147 substances.</span></p> 6148 6149 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6150 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6151 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6152 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 6153 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Add 6154 substance</b> – this allows one to enter a new substance that is not among the 6155 previously defined ones. Give it a name, element composition and volume/density; 6156 GSAS-II will compute the scattering contrast data for it.</span></p> 6157 6158 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6159 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6160 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6161 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 6162 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Copy 6163 substances</b> – this allows one to copy these defined substances to other 6164 small angle data histograms.</span></p> 6165 6166 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6167 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6168 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6169 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 6170 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Delete 6171 substance</b> – this allows one to remove any substance but not vacuum or unit scatterer.</span></p> 6172 6173 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6174 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6175 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6176 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 6177 style='font:7.0pt "Times New Roman"'> 6178 </span></span></span><![endif]><b>Add elements</b> – this allows one to add new 6179 element types to a selected substance.</span></p> 6180 6181 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6182 auto;text-indent:-.25in;mso-list:l10 level2 lfo16;tab-stops:list 1.25in'><span 6183 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6184 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 6185 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Delete 6186 elements</b> – this allows one to remove elements from a substance.</span></p> 6187 6188 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 6189 text-indent:-.25in;mso-list:l10 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6190 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 6191 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You 6192 can edit the composition by changing the number of each kind of element and 6193 change the sum of atomic volumes or the material density.</span></p> 6194 5677 6195 <span style='mso-bookmark:SASD_Substances'></span> 5678 6196 … … 5681 6199 <span style='mso-bookmark:SASD_Sample_Parameters'></span> 5682 6200 5683 <h4><a name="SASD_Models">Models</a></h4> 6201 <p class=MsoNormal style='margin-left:.25in'><a name="SASD_Models"><span 6202 style='mso-fareast-font-family:"Times New Roman"'>This window shows the various 6203 sample-dependent parameters for the selected small angle pattern. All values 6204 shown in this window can be edited. Note that the last three parameters (named </span></a><span 6205 class=SpellE><span style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family: 6206 "Times New Roman"'>FreePrm<i>X</i></span></span></span><span style='mso-bookmark: 6207 SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, <i>X</i>=1,2,3) 6208 have labels that can be changed. If changed in one histogram, the same label is 6209 used for all histograms. When a label is changed, the Comments tree item for 6210 each SASD histogram is searched for a matching "Label=value" pair 6211 (differences in letter case between the two label strings is ignored). When 6212 found, the value is converted to a float and saved as the appropriate Sample 6213 Parameter. The last two items define the two components of a small angle 6214 scattering sample. One comprises the objects of interest while the other is the 6215 <span class=SpellE>marix</span> they are embedded in. The small angle pattern 6216 then results from the shape and scattering contrast between the two materials.</span></span></p> 6217 6218 <h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I 6219 do here?</span></h5> 6220 6221 <p style='margin-left:.75in'><span style='mso-bookmark:SASD_Models'><b>Command</b> 6222 Menu items</span></p> 6223 6224 <p style='margin-left:.85in'><span style='mso-bookmark:SASD_Models'>In this 6225 window you can change parameters associated with a histogram. This histogram 6226 scale factor is ignored for SASD. Remaining parameters are of use for 6227 parametric studies and may be changed with the menu commands described here. </span></p> 6228 6229 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6230 style='mso-fareast-font-family:"Times New Roman"'>Set scale<o:p></o:p></span></b></span></p> 6231 6232 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6233 style='mso-fareast-font-family:"Times New Roman"'>Rescales a pattern by 6234 multiplying by the current scale factor. Scale factor is then set = 1.0. Useful 6235 for stitching together partial SASD scans<o:p></o:p></span></span></p> 6236 6237 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6238 style='mso-fareast-font-family:"Times New Roman"'>Load<o:p></o:p></span></b></span></p> 6239 6240 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6241 style='mso-fareast-font-family:"Times New Roman"'>This loads sample parameters 6242 from a previously <span class=GramE>saved .<span class=SpellE>samprm</span></span> 6243 file. <o:p></o:p></span></span></p> 6244 6245 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6246 style='mso-fareast-font-family:"Times New Roman"'>Save<o:p></o:p></span></b></span></p> 6247 6248 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6249 style='mso-fareast-font-family:"Times New Roman"'>This saves the sample 6250 parameters to a file with the <span class=GramE>extension ’</span>.<span 6251 class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name 6252 of the file to be written. <o:p></o:p></span></span></p> 6253 6254 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6255 style='mso-fareast-font-family:"Times New Roman"'>Copy<o:p></o:p></span></b></span></p> 6256 6257 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6258 style='mso-fareast-font-family:"Times New Roman"'>This copies the sample 6259 parameters shown to other selected SASD patterns. If used, a dialog box (Copy 6260 parameters) will appear showing the list of available SASD patterns, you can 6261 copy the sample parameters to any or all of them; select ‘All’ to copy them to 6262 all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the 6263 operation. <o:p></o:p></span></span></p> 6264 6265 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6266 style='mso-fareast-font-family:"Times New Roman"'>Copy selected...<o:p></o:p></span></b></span></p> 6267 6268 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6269 style='mso-fareast-font-family:"Times New Roman"'>This copies only the sample 6270 parameter that are selected to other selected SASD patterns but is otherwise <span 6271 class=GramE>similar to</span> "Copy". <o:p></o:p></span></span></p> 6272 6273 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6274 style='mso-fareast-font-family:"Times New Roman"'>Copy flags<o:p></o:p></span></b></span></p> 6275 6276 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6277 style='mso-fareast-font-family:"Times New Roman"'>(Not valid for SASD). <o:p></o:p></span></span></p> 6278 6279 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6280 style='mso-fareast-font-family:"Times New Roman"'>Set one value<o:p></o:p></span></b></span></p> 6281 6282 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6283 style='mso-fareast-font-family:"Times New Roman"'>This is used to set a single 6284 selected sample parameter for a selected set of SASD histograms. The same value 6285 can be used for all <span class=GramE>histograms</span> or a dialog can be used 6286 to provide a table where you can set the values differently for each of 6287 selected histograms. <o:p></o:p></span></span></p> 6288 6289 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span 6290 style='mso-fareast-font-family:"Times New Roman"'>Load all<o:p></o:p></span></b></span></p> 6291 6292 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6293 style='mso-fareast-font-family:"Times New Roman"'>Reads a file containing a 6294 table of sample parameters and copies them to matching SASD entries. The file 6295 will look something like the example here: <o:p></o:p></span></span></p> 6296 6297 <pre style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><o:p> </o:p></span></pre><pre 6298 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-<span 6299 class=GramE>me<span style='mso-spacerun:yes'> </span>humidity</span></span></pre><pre 6300 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'> </span>100<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.2</span></pre><pre 6301 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'> </span>150<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.25</span></pre> 6302 6303 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6304 style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note 6305 that the first line(s) in the file can be a header, but each header line must start 6306 marked with a hash (#). A header is not required. "Columns" in the 6307 table are separated by one or more delimiters (which may be a comma, <span 6308 class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span 6309 class=GramE>as long as</span> each entry is spaced by at least one delimiter. 6310 The first column in the table is used to look up SASD entries where the initial 6311 space-delimited string after the SASD tag ("<span class=SpellE>myfile</span>" 6312 in "SASD <span class=SpellE>myfile</span> AZM=180...") must match the 6313 table. Subsequent columns can then be mapped to sample parameters or can be 6314 ignored, using a dialog window. <o:p></o:p></span></span></p> 6315 6316 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6317 style='mso-bookmark:SASD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Rescale 6318 all<o:p></o:p></span></b></span></p> 6319 6320 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6321 style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Allows 6322 a series of selected SASD histograms to be put on a common scale by integrating 6323 them over a specific Q region and then scaling them so that the integration 6324 range will match the first pattern. (May not be valid for SASD)<o:p></o:p></span></span></p> 6325 6326 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6327 style='mso-bookmark:SASD_Models'>Models</span></h4> 6328 6329 <p class=MsoNormal><span style='mso-bookmark:SASD_Models'>Small angle 6330 scattering models in GSAS-II have four different forms:</span></p> 6331 6332 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span 6333 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: 6334 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 6335 </span></span></span><![endif]><b>Size Dist.</b> – this represents the size 6336 distribution for particles of a selected shape (usually “spheroid”, but others 6337 possible) via maximum entropy or the Interior-Point Gradient (IPG) method. The 6338 result is a volume distribution of particle diameters in </span><span 6339 style='mso-bookmark:SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p> 6340 6341 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span 6342 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: 6343 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 6344 </span></span></span><![endif]><b>Particle Fit</b> – this gives the best fit of 6345 a suite of models for each component of the sample. Each model is chosen from a 6346 suite of possible descriptions, each with parameters that describe the shape, 6347 size (as a radius, </span><span style='mso-bookmark:SASD_Models'><span 6348 style='font-family:"Calibri",sans-serif'>Å)</span> and magnitude.</span></p> 6349 6350 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span 6351 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: 6352 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 6353 </span></span></span><![endif]><b>Pair Distance </b>– this is used as the 6354 preliminary step in creating a “beads” model for the shape of a protein and 6355 gives the distribution of all interatomic vectors within the protein.</span></p> 6356 6357 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo21'><span 6358 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: 6359 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 6360 </span></span></span><![endif]><b>Shapes </b>– after a Pairs Distance 6361 distribution has been obtained, this develops a bead model for the protein 6362 shape that best satisfies the pair distance distribution using the </span><a 6363 href="https://doi.org/10.1107/S1600576719009774"><span style='mso-bookmark: 6364 SASD_Models'>SHAPES</span><span style='mso-bookmark:SASD_Models'></span></a><span 6365 style='mso-bookmark:SASD_Models'> python algorithm developed by J. Badger.</span></p> 6366 6367 <h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I 6368 do here?<o:p></o:p></span></h5> 6369 6370 <p class=MsoListParagraphCxSpFirst><span style='mso-bookmark:SASD_Models'>Menu 6371 Models –</span></p> 6372 6373 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 6374 auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark: 6375 SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 6376 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 6377 </span></span></span><![endif]><b>Add</b> – this adds a distribution to a 6378 Particle Fit model</span></p> 6379 6380 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 6381 auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark: 6382 SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 6383 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 6384 </span></span></span><![endif]><b>Fit</b> – this does the fitting of the model 6385 to the small angle data or bead model to the Pair Distance distribution (Shapes 6386 only).</span></p> 6387 6388 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 6389 auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark: 6390 SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 6391 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 6392 </span></span></span><![endif]><b>Undo</b> – reverses the last fit operation. 6393 Can only be done once for a given fit result.</span></p> 6394 6395 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 6396 auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark: 6397 SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 6398 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 6399 </span></span></span><![endif]><b>Sequential Fit</b> – does the fit to a 6400 sequence of SAD data. All must have the same model description.</span></p> 6401 6402 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 6403 auto;text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark: 6404 SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 6405 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 6406 </span></span></span><![endif]><b>Copy</b> – this copies the current model 6407 description to other SASD histograms</span></p> 6408 6409 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 6410 text-indent:-.25in;mso-list:l0 level1 lfo22'><span style='mso-bookmark:SASD_Models'><![if !supportLists]><span 6411 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 6412 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Copy 6413 flags</b> – this copies refinement flags from the current model to other SASD 6414 histograms with the same model.</span></p> 5684 6415 5685 6416 <span style='mso-bookmark:SASD_Models'></span> … … 5689 6420 <a name=REFD>REFD</a><o:p></o:p></span></h2> 5690 6421 5691 <h4><span style='mso-fareast-font-family:"Times New Roman"'>Comments<o:p></o:p></span></h4> 5692 5693 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment 5694 lines found above the QIE table when the reflectometry data file was read by 5695 GSAS-II. If you are lucky, there will be useful information here (e.g. sample 5696 name, date collected, wavelength used, etc.). If not, this window will be 5697 blank. The text is read-only.</p> 5698 5699 <h4><a name="REFD_Limits">Limits</a></h4> 6422 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6423 style='mso-fareast-font-family:"Times New Roman"'>Comments<o:p></o:p></span></h4> 6424 6425 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>This 6426 window shows whatever comment lines found above the QIE table when the 6427 reflectometry data file was read by GSAS-II. If you are lucky, there will be 6428 useful information here (<span class=GramE>e.g.</span> sample name, date 6429 collected, wavelength used, etc.). If not, this window will be blank. The text 6430 is read-only.</p> 6431 6432 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 6433 name="REFD_Limits">Limits</a></h4> 6434 6435 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6436 style='mso-bookmark:REFD_Limits'>This window shows the limits in position to be 6437 used in any fitting for this reflectivity pattern. The ‘original’ values are 6438 obtained from the minimum & maximum values in the reflectivity pattern. The 6439 ‘new’ values determine the range of data that will be used in fitting. Units 6440 are Q(</span><span style='mso-bookmark:REFD_Limits'><span style='font-family: 6441 "Calibri",sans-serif'>Å</span><sup>-1</sup>) for CW data.</span></p> 6442 6443 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6444 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>What 6445 can I do here?<o:p></o:p></span></span></h5> 6446 6447 <p style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6448 style='mso-bookmark:REFD_Limits'>You can change the "new" values for <span 6449 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change 6450 the upper and lower <span class=SpellE>Tmin</span> values by clicking on the 6451 appropriate vertical line and dragging it to the right or left or by typing 6452 values into the data window. </span></p> 6453 6454 <p style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6455 style='mso-bookmark:REFD_Limits'>Menu ‘<b>Edit Limits</b>’ </span></p> 6456 6457 <p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6458 style='mso-bookmark:REFD_Limits'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span 6459 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p> 6460 6461 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6462 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>this 6463 copies the limits shown to other selected powder patterns. If used, a dialog 6464 box (Copy Parameters) will appear showing the list of available powder 6465 patterns, you can copy the limits parameters to any or all of them; select 6466 ‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ 6467 to cancel the operation. <o:p></o:p></span></span></p> 6468 6469 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6470 style='mso-bookmark:REFD_Limits'>Instrument Parameters</span></h4> 6471 6472 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6473 style='mso-bookmark:REFD_Limits'>This window shows the relevant instrument 6474 parameter for reflectivity data; namely a wavelength needed to properly 6475 calculate resonant scattering factors for x-rays or neutrons for the substances 6476 used in the reflectometry sample. It is not refinable.</span></p> 6477 6478 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6479 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>What 6480 can I do here?</span></span><span style='mso-bookmark:REFD_Limits'><span 6481 class=MsoHyperlink><span style='color:#00B0F0;text-decoration:none;text-underline: 6482 none'><o:p></o:p></span></span></span></h5> 6483 6484 <p class=MsoNormal style='text-indent:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6485 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'><span 6486 style='mso-tab-count:1'> </span>1. Menu ‘<b style='mso-bidi-font-weight: 6487 normal'>Operations</b>’ – <span class=MsoHyperlink><span style='color:windowtext; 6488 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 6489 6490 <p class=MsoListParagraph style='margin-left:1.0in;mso-add-space:auto; 6491 text-indent:-.25in;mso-list:l6 level2 lfo17;tab-stops:list 1.0in'><span 6492 style='mso-bookmark:REFD_Limits'><![if !supportLists]><span style='mso-fareast-font-family: 6493 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 6494 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 6495 style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span 6496 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'> 6497 – this copies the wavelength shown to other selected </span>reflectivity </span><span 6498 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>data. 6499 If used, a dialog box (Copy parameters) will appear showing the list of 6500 available </span>reflectivity </span><span style='mso-bookmark:REFD_Limits'><span 6501 style='mso-fareast-font-family:"Times New Roman"'>data, you can copy the 6502 wavelength to any or all of them; select ‘All’ to copy them to all patterns. 6503 Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. </span></span></p> 6504 6505 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6506 style='mso-bookmark:REFD_Limits'><span style='mso-fareast-font-family:"Times New Roman"'>2. 6507 You can change the wavelength.</span></span></p> 5700 6508 5701 6509 <span style='mso-bookmark:REFD_Limits'></span> 5702 6510 5703 <h4><a name="REFD_Substances">Substances</a></h4> 6511 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 6512 name="REFD_Substances">Substances</a></h4> 5704 6513 5705 6514 <span style='mso-bookmark:REFD_Substances'></span> 5706 6515 5707 <h4><a name="REFD_Sample_Parameters">Sample Parameters</a></h4> 6516 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 6517 name="REFD_Sample_Parameters">This window shows the substances that make up the 6518 reflectometry sample. By default, “vacuum” and “unit scatterer” are included; 6519 others can be added as needed. The reflectometry model is then constructed from 6520 layers of these substances.</a></p> 6521 6522 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6523 style='mso-bookmark:REFD_Sample_Parameters'><span style='mso-fareast-font-family: 6524 "Times New Roman"'>What can I do here?</span></span><span style='mso-bookmark: 6525 REFD_Sample_Parameters'><span class=MsoHyperlink><span style='color:#00B0F0; 6526 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h5> 6527 6528 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 6529 text-indent:-.25in;mso-list:l19 level1 lfo18;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6530 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6531 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6532 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu ‘<b>Edit 6533 substance</b>’ –</span></p> 6534 6535 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6536 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6537 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6538 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 6539 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Load 6540 substance</b> – select from a suite of various substance predefined by GSAS-II 6541 as defined in <b>GSASII/Substances.py</b>. You may add to this list by adding a 6542 file, UserSubstances.py, by following the substance format as described in 6543 Substances.py. Place your UserSubstances.py in the GSAS-II directory.</span></p> 6544 6545 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6546 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6547 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6548 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 6549 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Reload 6550 substances</b> – this recomputes the scattering contrast data for the 6551 substances.</span></p> 6552 6553 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6554 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6555 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6556 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 6557 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Add 6558 substance</b> – this allows one to enter a new substance that is not among the previously 6559 defined ones. Give it a name, element composition and volume/density; GSAS-II 6560 will compute the scattering contrast data for it.</span></p> 6561 6562 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6563 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6564 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6565 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 6566 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Copy 6567 substances</b> – this allows one to copy these defined substances to other 6568 small angle data histograms.</span></p> 6569 6570 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6571 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6572 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6573 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 6574 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Delete 6575 substance</b> – this allows one to remove any substance but not vacuum or unit 6576 scatterer.</span></p> 6577 6578 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6579 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6580 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6581 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 6582 style='font:7.0pt "Times New Roman"'> 6583 </span></span></span><![endif]><b>Add elements</b> – this allows one to add new 6584 element types to a selected substance.</span></p> 6585 6586 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6587 auto;text-indent:-.25in;mso-list:l19 level2 lfo18;tab-stops:list 1.25in'><span 6588 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6589 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 6590 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Delete 6591 elements</b> – this allows one to remove elements from a substance.</span></p> 6592 6593 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 6594 text-indent:-.25in;mso-list:l19 level1 lfo18;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6595 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6596 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 6597 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You can 6598 edit the composition by changing the number of each kind of element and change 6599 the sum of atomic volumes or the material density.</span></p> 6600 6601 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6602 style='mso-bookmark:REFD_Sample_Parameters'>Sample Parameters</span></h4> 5708 6603 5709 6604 <span style='mso-bookmark:REFD_Sample_Parameters'></span> 5710 6605 5711 <h4><a name="REFD_Models">Models</a></h4> 6606 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 6607 name="REFD_Models"><span style='mso-fareast-font-family:"Times New Roman"'>This 6608 window shows the various sample-dependent parameters for the selected 6609 reflectometry pattern. All values shown in this window can be edited. Note that 6610 the last three parameters (named </span></a><span class=SpellE><span 6611 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>FreePrm<i>X</i></span></span></span><span 6612 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, 6613 <i>X</i>=1,2,3) have labels that can be changed. If changed in one histogram, 6614 the same label is used for all histograms. When a label is changed, the 6615 Comments tree item for each REFD histogram is searched for a matching 6616 "Label=value" pair (differences in letter case between the two label 6617 strings is ignored). When found, the value is converted to a float and saved as 6618 the appropriate Sample Parameter. </span></span></p> 6619 6620 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6621 style='mso-bookmark:REFD_Models'>What can I do here?</span></h5> 6622 6623 <p style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6624 style='mso-bookmark:REFD_Models'><b>Command</b> Menu items</span></p> 6625 6626 <p style='margin-left:.85in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6627 style='mso-bookmark:REFD_Models'>In this window you can change parameters 6628 associated with a histogram. This histogram scale factor is ignored for </span><span 6629 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>REFD</span>. 6630 Remaining parameters are of use for parametric studies and may be changed with 6631 the menu commands described here. </span></p> 6632 6633 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6634 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Set 6635 scale<o:p></o:p></span></b></span></p> 6636 6637 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6638 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Rescales 6639 a pattern by multiplying by the current scale factor. Scale factor is then set 6640 = 1.0. Useful for stitching together partial REFD scans<o:p></o:p></span></span></p> 6641 6642 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6643 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Load<o:p></o:p></span></b></span></p> 6644 6645 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6646 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6647 loads sample parameters from a previously <span class=GramE>saved .<span 6648 class=SpellE>samprm</span></span> file. <o:p></o:p></span></span></p> 6649 6650 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6651 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Save<o:p></o:p></span></b></span></p> 6652 6653 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6654 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6655 saves the sample parameters to a file with the <span class=GramE>extension ’</span>.<span 6656 class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name 6657 of the file to be written. <o:p></o:p></span></span></p> 6658 6659 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6660 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy<o:p></o:p></span></b></span></p> 6661 6662 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6663 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6664 copies the sample parameters shown to other selected REFD patterns. If used, a 6665 dialog box (Copy parameters) will appear showing the list of available powder 6666 patterns, you can copy the sample parameters to any or all of them; select 6667 ‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ 6668 to cancel the operation. <o:p></o:p></span></span></p> 6669 6670 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6671 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy 6672 selected...<o:p></o:p></span></b></span></p> 6673 6674 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6675 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6676 copies only the sample parameter that are selected to other selected REFD 6677 patterns but is otherwise <span class=GramE>similar to</span> "Copy". 6678 <o:p></o:p></span></span></p> 6679 6680 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6681 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy 6682 flags<o:p></o:p></span></b></span></p> 6683 6684 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6685 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>(Not 6686 valid for REFD). <o:p></o:p></span></span></p> 6687 6688 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6689 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Set 6690 one value<o:p></o:p></span></b></span></p> 6691 6692 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6693 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6694 is used to set a single selected sample parameter for a selected set of REFD 6695 histograms. The same value can be used for all <span class=GramE>histograms</span> 6696 or a dialog can be used to provide a table where you can set the values 6697 differently for each of selected histograms. <o:p></o:p></span></span></p> 6698 6699 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6700 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Load 6701 all<o:p></o:p></span></b></span></p> 6702 6703 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6704 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Reads 6705 a file containing a table of sample parameters and copies them to matching REFD 6706 entries. The file will look something like the example here: <o:p></o:p></span></span></p> 6707 6708 <pre style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'><o:p> </o:p></span></pre><pre 6709 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-<span 6710 class=GramE>me<span style='mso-spacerun:yes'> </span>humidity</span></span></pre><pre 6711 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'> </span>100<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.2</span></pre><pre 6712 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'> </span>150<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.25</span></pre> 6713 6714 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6715 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note 6716 that the first line(s) in the file can be a header, but each header line must 6717 start marked with a hash (#). A header is not required. "Columns" in 6718 the table are separated by one or more delimiters (which may be a comma, <span 6719 class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span 6720 class=GramE>as long as</span> each entry is spaced by at least one delimiter. 6721 The first column in the table is used to look up REFD entries where the initial 6722 space-delimited string after the REFD tag ("<span class=SpellE>myfile</span>" 6723 in " REFD <span class=SpellE>myfile</span> AZM=180...") must match 6724 the table. Subsequent columns can then be mapped to sample parameters or can be 6725 ignored, using a dialog window. <o:p></o:p></span></span></p> 6726 6727 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6728 style='mso-bookmark:REFD_Models'><b><span style='mso-fareast-font-family:"Times New Roman"'>Rescale 6729 all<o:p></o:p></span></b></span></p> 6730 6731 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6732 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Allows 6733 a series of selected REFD histograms to be put on a common scale by integrating 6734 them over a specific Q region and then scaling them so that the integration 6735 range will match the first pattern. (May not be valid for REFD)<o:p></o:p></span></span></p> 6736 6737 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6738 style='mso-bookmark:REFD_Models'>Models</span></h4> 6739 6740 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>A 6741 reflectometry model is composed of a sequence of layers beginning with the 6742 medium (“<span class=SpellE>superphase</span>”) as the top layer in which the 6743 incident and scattered radiation paths are located (usually “vacuum” = air or 6744 other gasses) and ending with the bottom layer (“substrate”) upon which the 6745 sample layers have been deposited. The substrate <span class=GramE>is 6746 considered to be</span> “infinite” in thickness. The sample layers in between are 6747 each defined as a particular substance with a thickness and upper surface “roughness”. 6748 The surface roughness describes the possibility of an interlayer mixing with 6749 the previous layer. Their scattering density can also be scaled and could 6750 include polarized magnetic neutron scatterers. The layer sequence is defined so 6751 that complex or multiple layers can be defined.</span></p> 6752 6753 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6754 style='mso-bookmark:REFD_Models'>What can I do here?</span></h5> 6755 6756 <p style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6757 style='mso-bookmark:REFD_Models'><b>Command</b> Menu items –</span></p> 6758 6759 <p style='margin-left:76.5pt;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6760 style='mso-bookmark:REFD_Models'><b>Fit – </b>This<b> </b>attempts a refinement 6761 by one of 4 different methods of the reflectometry model to the data.<br> 6762 <b>Undo</b> – This reverses the result of a bad refinement; can only be done 6763 once.<br> 6764 <b>Sequential fit</b> – This attempts a fit for a sequence of REFD patterns; 6765 each has their own model description so one should ensure they are all similar.<br> 6766 <b>Copy</b> – Copy the present model to other REFD patterns.<br> 6767 <b>Plot</b> – Plot the scattering length density (SLD) with respect to the 6768 distance from the top surface in </span><span style='mso-bookmark:REFD_Models'><span 6769 style='font-family:"Calibri",sans-serif'>Å</span>. Results from multiple REFD 6770 fits can be superimposed</span></p> 5712 6771 5713 6772 <span style='mso-bookmark:REFD_Models'></span> … … 5754 6813 <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 5755 6814 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on 5756 Windows, Linux and Macintosh/OS X computers, but the GUI follows the native 5757 style of Mac OS X. On Windows and some versions of Linux, the menu bars appears 5758 on top of the main window. On the Mac, the menu appears at the location that 5759 has been configured for menus (usually at the top of the screen). GSAS-II 5760 defines actions for both the left and right buttons on a two-button mouse, If a 5761 two or three-button mouse is used with a Mac, these mouse buttons will work as 5762 intended. If using a Mac touchpad or single-button mouse, clicking the touchpad 5763 or mouse button will generate a "left button" click. Hold down the 5764 control-key to generate a "right button" click. <o:p></o:p></span></p> 6815 Windows, <span class=GramE>Linux</span> and Macintosh/OS X computers, but the 6816 GUI follows the native style of Mac OS X. On Windows and some versions of 6817 Linux, the menu bars <span class=GramE>appears</span> on top of the main 6818 window. On the Mac, the menu appears at the location that has been configured 6819 for menus (usually at the top of the screen). GSAS-II defines actions for both 6820 the left and right buttons on a two-button mouse, If a two or three-button 6821 mouse is used with a Mac, these mouse buttons will work as intended. If using a 6822 Mac touchpad or single-button mouse, clicking the touchpad or mouse button will 6823 generate a "left button" click. Hold down the control-key to generate 6824 a "right button" click. <o:p></o:p></span></p> 5765 6825 5766 6826 <h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5768 6828 5769 6829 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5770 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides a number of5771 c onfiguration settings that can be changed via variables that can be set and5772 saved. These are controlled in the File/Preferences menu item (on Macthe5773 Preferences menu is found in the usual place on Macs, in the main application 5774 menu). These settings are optionally saved from for subsequent runs in a file 5775 named </span><tt><span style='font-size:10.0pt'>config.py</span></tt><span5776 style=' mso-fareast-font-family:"Times New Roman"'>. More information about this5777 can be found in the <a6830 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides <span 6831 class=GramE>a number of</span> configuration settings that can be changed via 6832 variables that can be set and saved. These are controlled in the 6833 File/Preferences menu item (on Mac the Preferences menu is found in the usual 6834 place on Macs, in the main application menu). These settings are optionally 6835 saved from for subsequent runs in a file named </span><tt><span 6836 style='font-size:10.0pt'>config.py</span></tt><span style='mso-fareast-font-family: 6837 "Times New Roman"'>. More information about this can be found in the <a 5778 6838 href="https://gsas-ii.readthedocs.io/en/latest/GSASIIutil.html#module-config_example">appropriate 5779 6839 section of the Programmer's documentation</a>. <o:p></o:p></span></p> … … 5791 6851 5792 6852 <h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 5793 name=fullrmc><strong>Access to fullrmc</strong></a></h3> 6853 name=fullrmc><strong>Access to </strong></a><span class=SpellE><span 6854 style='mso-bookmark:fullrmc'><strong>fullrmc</strong></span></span><span 6855 style='mso-bookmark:fullrmc'></span></h3> 5794 6856 5795 6857 <span style='mso-bookmark:fullrmc'></span> 5796 6858 5797 6859 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5798 fullrmc program is a large-box pair distribution function modeling library 5799 developed by Bachir Aoun ["Fullrmc, a Rigid Body Reverse Monte Carlo 5800 Modeling Package Enabled with Machine Learning and Artificial 5801 Intelligence", B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 37, 5802 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>]. 5803 Extensive information about fullrmc is found, including a number of explanatory 5804 videos, along with the source code on GitHub: <a 5805 href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>. 5806 Use of fullrmc requires a set of Python packages that can be installed along 5807 with the packages needed for GSAS-II, but Windows and MacOS users will likely 5808 find it easier to install a pre-compiled version of fullrmc by downloading it <a 6860 <span class=SpellE>fullrmc</span> program is a large-box pair distribution 6861 function modeling library developed by Bachir Aoun ["<span class=SpellE>Fullrmc</span>, 6862 a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning 6863 and Artificial Intelligence", B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 6864 37, 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>]. 6865 Extensive information about <span class=SpellE>fullrmc</span> is found, 6866 including <span class=GramE>a number of</span> explanatory videos, along with 6867 the source code on GitHub: <a href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>. 6868 Use of <span class=SpellE>fullrmc</span> requires a set of Python packages that 6869 can be installed along with the packages needed for GSAS-II, but Windows and 6870 MacOS users will likely find it easier to install a pre-compiled version of <span 6871 class=SpellE>fullrmc</span> by downloading it <a 5809 6872 href="https://drive.google.com/drive/folders/10hxmQviKoMaW9R4MxsaiDyPSretxr_P7">from 5810 here</a>. To locate a version of Python containing fullrmc, the following5811 locations are checked (in the order specified): </p>6873 here</a>. To locate a version of Python containing <span class=SpellE>fullrmc</span>, 6874 the following locations are checked (in the order specified): </p> 5812 6875 5813 6876 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5814 margin-left:.5in;text-indent:-.25in;mso-list:l 8 level1 lfo11;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6877 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5815 6878 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5816 6879 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5817 6880 style='mso-fareast-font-family:"Times New Roman"'>The GSAS-II <a 5818 href="#Preferences">configuration variable</a> </span>< tt><span5819 style='font-size:10.0pt'>fullrmc_exec</span></tt>< span style='mso-fareast-font-family:6881 href="#Preferences">configuration variable</a> </span><span class=SpellE><tt><span 6882 style='font-size:10.0pt'>fullrmc_exec</span></tt></span><span style='mso-fareast-font-family: 5820 6883 "Times New Roman"'> can point to a Python image. <o:p></o:p></span></p> 5821 6884 5822 6885 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5823 margin-left:.5in;text-indent:-.25in;mso-list:l 8 level1 lfo11;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6886 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5824 6887 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5825 6888 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5826 style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter 5827 running GSAS-II is checked if fullrmccan be imported <o:p></o:p></span></p>6889 style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter running 6890 GSAS-II is checked if <span class=SpellE>fullrmc</span> can be imported <o:p></o:p></span></p> 5828 6891 5829 6892 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5830 margin-left:.5in;text-indent:-.25in;mso-list:l 8 level1 lfo11;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6893 margin-left:.5in;text-indent:-.25in;mso-list:l11 level1 lfo19;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5831 6894 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5832 6895 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5835 6898 GSAS-II binaries are found, the current default location and all directories in 5836 6899 the system path are all checked for a file named </span><tt><span 5837 style='font-size:10.0pt'>" fullrmc*macOS*i386-64bit"</span></tt><span6900 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*macOS*i386-64bit"</span></tt><span 5838 6901 style='mso-fareast-font-family:"Times New Roman"'> (MacOS), </span><tt><span 5839 style='font-size:10.0pt'>" fullrmc*.exe"</span></tt><span6902 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*.exe"</span></tt><span 5840 6903 style='mso-fareast-font-family:"Times New Roman"'> (Windows) or </span><tt><span 5841 style='font-size:10.0pt'>" fullrmc*"</span></tt><span6904 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*"</span></tt><span 5842 6905 style='mso-fareast-font-family:"Times New Roman"'> (Linux). <o:p></o:p></span></p> 5843 6906
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