Changeset 1570
 Timestamp:
 Nov 13, 2014 3:36:54 PM (7 years ago)
 Location:
 trunk
 Files:

 3 edited
Legend:
 Unmodified
 Added
 Removed

trunk/GSASIIimgGUI.py
r1521 r1570 502 502 calibSizer.Add(waveSel,0,WACV) 503 503 calibSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Distance'),0,WACV) 504 # dist = wx.CheckBox(G2frame.dataDisplay,label=' Distance') #possible future mod. to allow fix of calib. parms.? 504 505 distSel = wx.TextCtrl(parent=G2frame.dataDisplay,value=("%8.2f"%(data['distance'])),style=wx.TE_READONLY) 505 506 distSel.SetBackgroundColour(VERY_LIGHT_GREY) 
trunk/GSASIIspc.py
r1569 r1570 564 564 SSGOps[1][0][3,i] = SSGKl[0] 565 565 566 # orthorhombic 566 # orthorhombic  all OK not fully checked 567 567 elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm']: #OK 568 568 if SGData['SGPtGrp'] == '222': … … 585 585 if not E: 586 586 return E,SSGOps 587 elif SGData['SGPtGrp'] == 'mmm': 588 OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]}} #'a' & 'b' NO; 'g' OK587 elif SGData['SGPtGrp'] == 'mmm': #OK 588 OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]}} 589 589 a = findMod(SSGData['modSymb']) 590 if a == 'g': 591 SSkl = [1,1,1] 592 elif a == 'a': 593 SSkl = [1,1,1] 594 else: 595 SSkl = [1,1,1] 590 596 OrFrac = OrOps[a] 591 597 print a,OrFrac,iFrac 592 598 for j in iFrac: 593 599 for i in OrFrac[j]: 594 SSGOps[i][0][3,j] = 2.*eval(iFrac[j]) 600 SSGOps[i][0][3,j] = 2.*eval(iFrac[j])*SSkl[i1] 595 601 for i in [0,1,2]: 596 SSGOps[i+1][0][3,3] = 1602 SSGOps[i+1][0][3,3] = SSkl[i] 597 603 SSGOps[i+1][1][3] = genQ[i] 598 604 E,SSGOps = extendSSGOps(SSGOps) … … 1751 1757 'C 2/m','C 2/c','C 2/n',), 1752 1758 'Pmmm':('P 2 2 2', 1753 'P 2 2 21','P 2 21 2','P 21 22',1754 'P 21 21 2','P 2 1 2 21','P 2 2121',1759 'P 2 2 21','P 21 2 2','P 2 21 2', 1760 'P 21 21 2','P 2 21 21','P 21 2 21', 1755 1761 'P 21 21 21', 1756 'P m m 2','P m 2 m','P 2 mm',1757 'P m c 21','P c m 21','P 21 m a','P 21 a m','P b 21 m','P m 21 b',1762 'P m m 2','P 2 m m','P m 2 m', 1763 'P m c 21','P 21 m a','P b 21 m','P m 21 b','P c m 21','P 21 a m', 1758 1764 'P c c 2','P 2 a a','P b 2 b', 1759 'P m a 2','P b m 2','P 2 m b','P 2 c m','P c 2 m','P m 2 a',1760 'P c a 21','P b c 21','P 21 a b','P 21 c a','P c 21 b','P b 21a',1761 'P n c 2','P c n 2','P 2 n a','P 2 a n','P b 2 n','P n 2 b',1762 'P m n 21','P n m 21','P 21 m n','P 21 n m','P n 21 m','P m 21 n',1765 'P m a 2','P 2 m b','P c 2 m','P m 2 a','P b m 2','P 2 c m', 1766 'P c a 21','P 21 a b','P c 21 b','P b 21 a','P b c 21','P 21 c a', 1767 'P n c 2','P 2 n a','P b 2 n','P n 2 b','P c n 2','P 2 a n', 1768 'P m n 21','P 21 m n','P n 21 m','P m 21 n','P n m 21','P 21 n m', 1763 1769 'P b a 2','P 2 c b','P c 2 a', 1764 'P n a 21','P b n 21','P 21 n b','P 21 c n','P c 21 n','P n 21 a',1770 'P n a 21','P 21 n b','P c 21 n','P n 21 a','P b n 21','P 21 c n', 1765 1771 'P n n 2','P 2 n n','P n 2 n', 1766 1772 'P m m m','P n n n', 1767 1773 'P c c m','P m a a','P b m b', 1768 1774 'P b a n','P n c b','P c n a', 1769 'P m m a','P m m b','P b m m','P c m m','P m c m','P m am',1770 'P n n a','P n n b','P b n n','P c n n','P n c n','P n an',1771 'P m n a','P n m b','P b m n','P c n m','P n c m','P m a n',1772 'P c c a','P c c b','P b a a','P c a a','P b c b','P b a b',1775 'P m m a','P b m m','P m c m','P m a m','P m m b','P c m m', 1776 'P n n a','P b n n','P n c n','P n a n','P n n b','P c n n', 1777 'P m n a','P b m n','P n c m','P m a n','P n m b','P c n m', 1778 'P c c a','P b a a','P b c b','P b a b','P c c b','P c a a', 1773 1779 'P b a m','P m c b','P c m a', 1774 1780 'P c c n','P n a a','P b n b', 1775 'P b c m','P c a m','P m c a','P m a b','P b m a','P c mb',1781 'P b c m','P m c a','P b m a','P c m b','P c a m','P m a b', 1776 1782 'P n n m','P m n n','P n m n', 1777 1783 'P m m n','P n m m','P m n m', 1778 'P b c n','P c a n','P n c a','P n a b','P b n a','P c nb',1784 'P b c n','P n c a','P b n a','P c n b','P c a n','P n a b', 1779 1785 'P b c a','P c a b', 1780 'P n m a','P m n b','P b n m','P c m n','P m c n','P n a m',1786 'P n m a','P b n m','P m c n','P n a m','P m n b','P c m n', 1781 1787 ), 1782 'Cmmm':('C 2 2 21','C 2 2 2','C m m 2','C m c 21','C c c 2','C m 2 m','C 2 m m', 1783 'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m', 1784 'C m c a','C m m m','C c c m','C m m a','C c c a','C m c m',), 1785 'Immm':('I 2 2 2','I 21 21 21','I m m m', 1788 'Cmmm':('C 2 2 21','C 2 2 2','C m m 2', 1789 'C m c 21','C c m 21','C c c 2','C m 2 m','C 2 m m', 1790 'C m 2 a','C 2 m b','C c 2 m','C 2 c m','C c 2 a','C 2 c b', 1791 'C m c m','C m c a','C c m b', 1792 'C m m m','C c c m','C m m a','C m m b','C c c a','C c c b',), 1793 'Immm':('I 2 2 2','I 21 21 21', 1786 1794 'I m m 2','I m 2 m','I 2 m m', 1787 1795 'I b a 2','I 2 c b','I c 2 a', 1788 'I m a 2','I b m 2','I 2 m b','I 2 c m','I c 2 m','I m 2 a',1789 'I b a m','I m c b','I c m a',1796 'I m a 2','I 2 m b','I c 2 m','I m 2 a','I b m 2','I 2 c m', 1797 'I m m m','I b a m','I m c b','I c m a', 1790 1798 'I b c a','I c a b', 1791 'I m m a','I m m b','I b m m ','I c m m','I m c m','I m am',),1799 'I m m a','I b m m ','I m c m','I m a m','I m m b','I c m m',), 1792 1800 'Fmmm':('F 2 2 2','F m m m', 'F d d d', 1793 1801 'F m m 2','F m 2 m','F 2 m m', … … 1878 1886 'P 2 2 21':['(00g)','(01/2g)','(1/20g)','(1/21/2g)', 1879 1887 '(a00)','(a00)s00','(a1/20)','(0b0)','(0b0)0s0','(1/2b0)',], 1888 'P 21 2 2':['(a00)','(a01/2)','(a1/20)','(a1/21/2)', 1889 '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',], 1880 1890 'P 2 21 2':['(0b0)','(0b1/2)','(1/2b0)','(1/2b1/2)', 1881 1891 '(00g)','(00g)00s','(1/20g)','(a00)','(a00)s00','(a1/20)',], 1882 'P 21 2 2':['(a00)','(a01/2)','(a1/20)','(a1/21/2)',1883 '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],1884 1892 #18 1885 1893 'P 21 21 2':['(00g)','(00g)00s','(a00)','(a01/2)','(0b0)','(0b1/2)',], 1894 'P 2 21 21':['(a00)','(a00)s00','(0b0)','(0b1/2)','(00g)','(01/2g)',], 1886 1895 'P 21 2 21':['(0b0)','(0b0)0s0','(00g)','(01/2g)','(a00)','(a01/2)',], 1887 'P 2 21 21':['(a00)','(a00)s00','(0b0)','(0b1/2)','(00g)','(01/2g)',],1888 1896 #19 1889 1897 'P 21 21 21':['(00g)','(a00)','(0b0)',], … … 1912 1920 '(a00)','(a00)0s0','(a1/20)','(a01/2)','(a01/2)0s0','(a1/21/2)', 1913 1921 '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00','(1/2b0)','(1/2b1/2)',], 1922 'P 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss', 1923 '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)', 1924 '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)', 1925 '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)',], 1914 1926 'P m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s', 1915 1927 '(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b0)0ss','(1/2b1/2)', 1916 1928 '(00g)','(00g)s00','(1/20g)','(01/2g)','(01/2g)s00','(1/21/2g)', 1917 1929 '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0','(a1/20)','(a1/21/2)',], 1918 'P 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss',1919 '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)',1920 '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)',1921 '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)',],1922 1930 #26 1923 1931 'P m c 21':['(00g)','(00g)s0s','(01/2g)','(01/2g)s0s','(1/20g)','(1/21/2g)', 1924 1932 '(a00)','(a00)0s0','(a1/20)','(0b0)','(0b0)s00','(0b1/2)',], 1925 'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)',1926 '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],1927 1933 'P 21 m a':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)', 1928 1934 '(0b0)','(0b0)00s','(1/2b0)','(00g)','(00g)0s0','(01/2g)',], 1929 'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',1930 '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],1931 1935 'P b 21 m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)', 1932 1936 '(00g)','(00g)s00','(1/20g)','(a00)','(a00)0s0','(a01/2)',], 1933 1937 'P m 21 b':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(a1/20)','(a1/21/2)', 1934 1938 '(00g)','(00g)0s0','(01/2g)','(0b0)','(0b0)s00','(0b1/2)',], 1939 'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)', 1940 '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',], 1941 'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)', 1942 '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',], 1935 1943 #27 1936 1944 'P c c 2':['(00g)','(00g)s0s','(00g)0ss','(01/2g)','(1/20g)','(1/21/2g)', … … 1943 1951 'P m a 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(01/2g)','(01/2g)s0s', 1944 1952 ], 1945 'P b m 2':[],1946 1953 'P 2 m b':[], 1947 'P 2 c m':[],1948 1954 'P c 2 m':[], 1949 1955 'P m 2 a':[], 1956 'P b m 2':[], 1957 'P 2 c m':[], 1950 1958 #29 1951 1959 'P c a 21':[], 1952 'P b c 21':[],1953 1960 'P 21 a b':[], 1954 'P 21 c a':[],1955 1961 'P c 21 b':[], 1956 1962 'P b 21 a':[], 1963 'P b c 21':[], 1964 'P 21 c a':[], 1957 1965 #30 1958 1966 'P c n 2':[], 1959 'P n c 2':[],1960 1967 'P 2 a n':[], 1961 'P 2 n a':[],1962 1968 'P n 2 b':[], 1963 1969 'P b 2 n':[], 1970 'P n c 2':[], 1971 'P 2 n a':[], 1964 1972 #31 1965 1973 'P m n 21':[], 1966 'P n m 21':[],1967 1974 'P 21 m n':[], 1968 'P 21 n m':[],1969 1975 'P n 21 m':[], 1970 1976 'P m 21 n':[], 1977 'P n m 21':[], 1978 'P 21 n m':[], 1971 1979 #32 1972 1980 'P b a 2':[], … … 1974 1982 'P c 2 a':[], 1975 1983 #33 1984 'P n a 21':[], 1985 'P 21 n b':[], 1986 'P c 21 n':[], 1987 'P n 21 a':[], 1976 1988 'P b n 21':[], 1977 'P n a 21':[],1978 1989 'P 21 c n':[], 1979 'P 21 n b':[],1980 'P n 21 a':[],1981 'P c 21 n':[],1982 1990 #34 1983 1991 'P n n 2':[], … … 1990 1998 #36 1991 1999 'C m c 21':[], 1992 'C c m 21':[],1993 2000 'A 21 m a':[], 1994 'A 21 a m':[],1995 2001 'B m 21 b':[], 1996 2002 'B b 21 m':[], 2003 'C c m 21':[], 2004 'A 21 a m':[], 1997 2005 #37 1998 2006 'C c c 2':[], … … 2000 2008 'B b 2 b':[], 2001 2009 #38 2010 'A m m 2':[], 2011 'B 2 m m':[], 2002 2012 'C m 2 m':[], 2013 'A m 2 m':[], 2014 'B m m 2':[], 2003 2015 'C 2 m m':[], 2004 'A m m 2':[],2005 'A m 2 m':[],2006 'B 2 m m':[],2007 'B m m 2':[],2008 2016 #39 2017 'A b m 2':[], 2018 'B 2 c m':[], 2019 'C m 2 a':[], 2020 'A c 2 m':[], 2021 'B m a 2':[], 2009 2022 'C 2 m b':[], 2010 'C m 2 a':[],2011 'A b m 2':[],2012 'A c 2 m':[],2013 'B 2 c m':[],2014 'B m a 2':[],2015 2023 #40 2024 'A m a 2':[], 2025 'B 2 m b':[], 2026 'C c 2 m':[], 2027 'A m 2 a':[], 2028 'B b m 2':[], 2016 2029 'C 2 c m':[], 2017 'C c 2 m':[],2018 'A m a 2':[],2019 'A m 2 a':[],2020 'B 2 m b':[],2021 'B b m 2':[],2022 2030 #41 2031 'A b a 2':[], 2032 'B 2 c b':[], 2033 'C c 2 a':[], 2034 'A c 2 a':[], 2035 'B b a 2':[], 2023 2036 'C 2 c b':[], 2024 'C c 2 a':[],2025 'A b a 2':[],2026 'A c 2 a':[],2027 'B 2 c b':[],2028 'B b a 2':[],2029 2037 2030 2038 #42 … … 2032 2040 '(01g)','(01g)ss0','(01g)0ss','(a00)','(a00)0s0','(a01)','(a01)0s0', 2033 2041 '(0b0)','(0b0)s00','(0b1)','(0b1)s00',], 2042 'F 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0', 2043 '(a01)','(a01)0ss','(a01)s0s','(0b0)','(0b0)00s','(1b0)','(1b0)00s', 2044 '(00g)','(00g)0s0','(10g)','(10g)0s0',], 2034 2045 'F m 2 m':['(0b0)','(0b0)0ss','(0b0)ss0','(0b0)s0s','(0b1)','(0b1)s0s','(0b1)0ss', 2035 2046 '(1b0)','(1b0)s0s','(1b0)ss0','(00g)','(00g)s00','(01g)','(01g)s00', 2036 2047 '(a00)','(a00)00s','(a10)','(a10)00s',], 2037 'F 2 m m':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0',2038 '(a01)','(a01)0ss','(a01)s0s','(0b0)','(0b0)00s','(1b0)','(1b0)00s',2039 '(00g)','(00g)0s0','(10g)','(10g)0s0',],2040 2048 #43 2041 2049 'F d d 2':['(00g)','(00g)0ss','(00g)s0s','(a00)','(0b0)',], 2050 'F 2 d d':['(a00)','(a00)s0s','(a00)ss0','(00g)','(0b0)',], 2042 2051 'F d 2 d':['(0b0)','(0b0)0ss','(0b0)ss0','(a00)','(00g)',], 2043 'F 2 d d':['(a00)','(a00)s0s','(a00)ss0','(00g)','(0b0)',],2044 2052 #44 2045 2053 'I m m 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',], 2054 'I 2 m m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2046 2055 'I m 2 m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',], 2047 'I 2 m m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],2048 2056 #45 2049 2057 'I b a 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',], … … 2052 2060 #46 2053 2061 'I m a 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2054 'I b m 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],2055 2062 'I 2 m b':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',], 2056 'I 2 c m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',],2057 2063 'I c 2 m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2058 2064 'I m 2 a':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2065 'I b m 2':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2066 'I 2 c m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',], 2059 2067 #47 2060 2068 'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(1/20g)','(1/20g)s00','(1/21/2g)', 2061 2069 '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a1/20)','(a1/20)00s','(a1/21/2)', 2062 2070 '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s','(0b1/2)','(0b1/2)s00','(1/2b1/2)',], 2063 #48 2064 'P n n n':['(00g)','(00g)s00','(00g)0s0','(1/21/2g) qq0',2065 '(a00)','(a00)0s0','(a00)00s','(a1/21/2) 0qq',2066 '(0b0)','(0b0)s00','(0b0)00s','(1/2b1/2) q0q',],2071 #48 o@i qq0,0qq,q0q >000 2072 'P n n n':['(00g)','(00g)s00','(00g)0s0','(1/21/2g)', 2073 '(a00)','(a00)0s0','(a00)00s','(a1/21/2)', 2074 '(0b0)','(0b0)s00','(0b0)00s','(1/2b1/2)',], 2067 2075 #49 2068 2076 'P c c m':['(00g)','(00g)s00','(00g)0s0','(01/2g)','(1/20g)','(1/21/2g)', … … 2075 2083 '(00g)','(00g)s00','(00g)0s0','(00g)ss0','(1/20g)','(1/20g)0s0', 2076 2084 '(a00)','(a00)00s','(a00)0s0','(a00)0ss','(a01/2)','(a01/2)0s0',], 2077 #50 2085 #50 o@i qq0,0qq,q0q >000 2078 2086 'P b a n':[], 2079 2087 'P n c b':[], … … 2081 2089 #51 2082 2090 'P m m a':[], 2083 'P m m b':[],2084 2091 'P b m m':[], 2085 'P c m m':[],2086 2092 'P m c m':[], 2087 2093 'P m a m':[], 2094 'P m m b':[], 2095 'P c m m':[], 2088 2096 #52 2089 2097 'P n n a':[], 2090 'P n n b':[],2091 2098 'P b n n':[], 2092 'P c n n':[],2093 2099 'P n c n':[], 2094 2100 'P n a n':[], 2101 'P n n b':[], 2102 'P c n n':[], 2095 2103 #53 2096 2104 'P m n a':[], 2097 'P n m b':[],2098 2105 'P b m n':[], 2099 'P c n m':[],2100 2106 'P n c m':[], 2101 2107 'P m a n':[], 2108 'P n m b':[], 2109 'P c n m':[], 2102 2110 #54 2103 2111 'P c c a':[], 2104 'P c c b':[],2105 2112 'P b a a':[], 2106 'P c a a':[],2107 2113 'P b c b':[], 2108 2114 'P b a b':[], 2115 'P c c b':[], 2116 'P c a a':[], 2109 2117 #55 2110 2118 'P b a m':[], … … 2120 2128 #57 2121 2129 'P b c m':[], 2122 'P c a m':[],2123 2130 'P m c a':[], 2124 'P m a b':[],2125 2131 'P b m a':[], 2126 2132 'P c m b':[], 2133 'P c a m':[], 2134 'P m a b':[], 2127 2135 #58 2128 2136 'P n n m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', … … 2132 2140 'P n m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2133 2141 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2134 #59 2142 #59 o@i 2135 2143 'P m m n':[], 2136 2144 'P n m m':[], … … 2139 2147 'P b c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2140 2148 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2141 'P c a n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2142 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2143 2149 'P n c a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2144 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2145 'P n a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2146 2150 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2147 2151 'P b n a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2148 2152 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2149 2153 'P c n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2154 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2155 'P c a n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2156 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2157 'P n a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2150 2158 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2151 2159 #61 … … 2155 2163 'P n m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2156 2164 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2157 'P m n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2158 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2159 2165 'P b n m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2160 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2161 'P c m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2162 2166 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2163 2167 'P m c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2164 2168 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2165 2169 'P n a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2170 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2171 'P m n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2172 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2173 'P c m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2166 2174 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2167 2175 #63 … … 2194 2202 'C m m b':[], 2195 2203 'A c m m':[], 2196 #68 2204 #68 o@i 2197 2205 'C c c a':[], 2198 2206 'A b a a':[], … … 2208 2216 '(01g)','(01g)s00','(01g)0s0','(01g)ss0','(a01)','(a01)0s0', 2209 2217 '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'], 2210 #70 2218 #70 o@i 2211 2219 'F d d d':['(00g)','(00g)s00','(00g)0s0','(a00)','(a00)0s0', 2212 2220 '(a00)00s','(0b0)','(0b0)s00','(0b0)00s',], … … 2230 2238 'I m m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2231 2239 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2232 'I m m b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2233 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2234 2240 'I b m m ':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2235 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],2236 'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',2237 2241 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2238 2242 'I m c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2239 2243 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2240 2244 'I m a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2245 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2246 'I m m b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2247 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2248 'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2241 2249 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2242 2250 #tetragonal  done … … 2261 2269 #84 2262 2270 'P 42/m':['(00g)','(1/21/2g)',], 2263 #85 2271 #85 o@i q0 > 00 2264 2272 'P 4/n':['(00g)','(00g)s0','(1/21/2g)',], #q0? 2265 #86 2273 #86 o@i q0 > 00 2266 2274 'P 42/n':['(00g)','(1/21/2g)',], #q0? 2267 2275 #87 … … 2321 2329 #114 2322 2330 'P 4 21 c':['(00g)',], 2323 #115 2324 'P 4 m 2':['(00g)','(00g)0s 0','(1/21/2g)',],2331 #115 00s > 0ss 2332 'P 4 m 2':['(00g)','(00g)0ss','(1/21/2g)',], 2325 2333 #116 2326 2334 'P 4 c 2':['(00g)','(1/21/2g)',], 2327 #117 2335 #117 00s > 0ss 2328 2336 'P 4 b 2':['(00g)','(00g)0s0','(1/21/2g)0q0',], 2329 2337 #118 … … 2333 2341 #120 2334 2342 'I 4 c 2':['(00g)','(00g)0s0',], 2335 #121 2343 #121 00s > 0ss 2336 2344 'I 4 2 m':['(00g)','(00g)0ss',], 2337 2345 #122 … … 2342 2350 #124 2343 2351 'P 4/m c c':['(00g)','(00g)s0s0','(1/21/2g)',], 2344 #125 2352 #125 o@i q0q0 > 0000, q0qs > 00ss 2345 2353 'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)00ss',], 2346 #126 2354 #126 o@i q0q0 > 0000 2347 2355 'P 4/n n c':['(00g)','(00g)s0s0','(1/21/2g)',], 2348 2356 #127 … … 2358 2366 #132 2359 2367 'P 42/m c m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',], 2360 #133 2368 #133 o@i q0q0 > 0000 2361 2369 'P 42/n b c':['(00g)','(00g)s0s0','(1/21/2g)',], 2362 #134 2370 #134 o@i q0q0 > 0000, q0qs > 00ss 2363 2371 'P 42/n n m':['(00g)','(00g)00ss','(1/21/2g)','(1/21/2g)00ss',], 2364 2372 #135 
trunk/GSASIIstrIO.py
r1559 r1570 1068 1068 for line in SGtext: print >>pFile,line 1069 1069 if len(SGtable): 1070 for i ,item in enumerate(SGtable[::2]):1071 line = ' %s %s'%(item.ljust(30),SGtable[2*i+1].ljust(30))1070 for item in SGtable: 1071 line = ' %s '%(item) 1072 1072 print >>pFile,line 1073 1073 else:
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