Changeset 1569
 Timestamp:
 Nov 12, 2014 4:14:09 PM (7 years ago)
 File:

 1 edited
Legend:
 Unmodified
 Added
 Removed

trunk/GSASIIspc.py
r1568 r1569 532 532 return False,Txt 533 533 return True,SSGOps 534 535 def findMod(modSym): 536 for a in ['a','b','g']: 537 if a in modSym: 538 return a 534 539 535 540 def genSSGOps(): 536 541 SSGOps = SSGData['SSGOps'][:] 537 OrthOp = {'g':[1,2,3],'a':[3,1,2],'b':[2,3,1]}538 OrFrac = {0:[1,3],1:[2,3],2:[1,2]}539 542 iFrac = {} 540 543 for i,frac in enumerate(SSGData['modSymb']): … … 562 565 563 566 # orthorhombic 564 elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm']: 567 elif SGData['SGPtGrp'] in ['222','mm2','m2m','2mm']: #OK 568 if SGData['SGPtGrp'] == '222': 569 OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[1,2],2:[1,3]},'b':{2:[3,2],0:[1,2]}} #OK 570 elif SGData['SGPtGrp'] == 'mm2': 571 OrOps = {'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]}} #OK 572 elif SGData['SGPtGrp'] == 'm2m': 573 OrOps = {'b':{0:[1,2],2:[3,2]},'g':{0:[1,3],1:[2,3]},'a':{1:[2,1],2:[3,1]}} #OK 574 elif SGData['SGPtGrp'] == '2mm': 575 OrOps = {'a':{1:[2,1],2:[3,1]},'b':{0:[1,2],2:[3,2]},'g':{0:[1,3],1:[2,3]}} #OK 576 a = findMod(SSGData['modSymb']) 577 OrFrac = OrOps[a] 565 578 for j in iFrac: 566 579 for i in OrFrac[j]: 567 SSGOps[i][0][3,j] = 2.*eval(iFrac[j])*SSGKl[ j]580 SSGOps[i][0][3,j] = 2.*eval(iFrac[j])*SSGKl[i1] 568 581 for i in [0,1,2]: 569 SSGOps[ (i)%3+1][0][3,3] = SSGKl[(i)%3] #OK570 SSGOps[ (i)%3+1][1][3] = genQ[(i)%3] #OK582 SSGOps[i+1][0][3,3] = SSGKl[i] 583 SSGOps[i+1][1][3] = genQ[i] 571 584 E,SSGOps = extendSSGOps(SSGOps) 572 585 if not E: 573 586 return E,SSGOps 574 587 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' OK 589 a = findMod(SSGData['modSymb']) 590 OrFrac = OrOps[a] 591 print a,OrFrac,iFrac 575 592 for j in iFrac: 576 593 for i in OrFrac[j]: 577 594 SSGOps[i][0][3,j] = 2.*eval(iFrac[j]) 578 595 for i in [0,1,2]: 579 SSGOps[ (i+1)%3+1][0][3,3] = 1580 SSGOps[ (i+1)%3+1][1][3] = genQ[(i+1)%3]596 SSGOps[i+1][0][3,3] = 1 597 SSGOps[i+1][1][3] = genQ[i] 581 598 E,SSGOps = extendSSGOps(SSGOps) 582 599 if not E: … … 1917 1934 '(00g)','(00g)0s0','(01/2g)','(0b0)','(0b0)s00','(0b1/2)',], 1918 1935 #27 1919 'P c c 2':[], 1920 'P 2 a a':[], 1921 'P b 2 b':[], 1936 'P c c 2':['(00g)','(00g)s0s','(00g)0ss','(01/2g)','(1/20g)','(1/21/2g)', 1937 '(a00)','(a00)0s0','(a1/20)','(0b0)','(0b0)s00','(1/2b0)',], 1938 'P 2 a a':['(a00)','(a00)ss0','(a00)s0s','(a01/2)','(a1/20)','(a1/21/2)', 1939 '(0b0)','(0b0)00s','(0b1/2)','(00g)','(00g)0s0','(01/2g)',], 1940 'P b 2 b':['(0b0)','(0b0)0ss','(0b0)ss0','(1/2b0)','(0b1/2)','(1/2b1/2)', 1941 '(00g)','(00g)s00','(1/20g)','(a00)','(a00)00s','(a01/2)',], 1922 1942 #28 1923 'P m a 2':[], 1943 'P m a 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(01/2g)','(01/2g)s0s', 1944 ], 1924 1945 'P b m 2':[], 1925 1946 'P 2 m b':[], … … 1965 1986 #35 1966 1987 'C m m 2':[], 1988 'A 2 m m':[], 1989 'B m 2 m':[], 1967 1990 #36 1968 1991 'C m c 21':[], 1992 'C c m 21':[], 1993 'A 21 m a':[], 1994 'A 21 a m':[], 1995 'B m 21 b':[], 1996 'B b 21 m':[], 1969 1997 #37 1970 1998 'C c c 2':[], 1999 'A 2 a a':[], 2000 'B b 2 b':[], 1971 2001 #38 2002 'C m 2 m':[], 1972 2003 'C 2 m m':[], 1973 'C m 2 m':[], 2004 'A m m 2':[], 2005 'A m 2 m':[], 2006 'B 2 m m':[], 2007 'B m m 2':[], 1974 2008 #39 1975 2009 'C 2 m b':[], 1976 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':[], 1977 2015 #40 1978 2016 'C 2 c m':[], 1979 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':[], 1980 2022 #41 1981 2023 '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':[], 1982 2029 1983 2030 #42 1984 'F m m 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0', 1985 '(0b0)','(0b0)s00','(10g)','(10g)ss0','(10g)0ss','(10g)s0s','(a01)','(a01)0s0', 1986 '(1b0)','(1b0)s00','(01g)','(01g)ss0','(01g)0ss','(01g)s0s','(a10)','(a10)0s0', 1987 '(0b1)','(0b1)s00',], 1988 'F m 2 m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s', 1989 '(00g)','(00g)s00','(1b0)','(1b0)ss0','(1b0)0ss','(1b0)s0s','(a01)','(a01)00s', 1990 '(01g)','(01g)s00','(0b1)','(0b1)ss0','(0b1)0ss','(0b1)s0s','(a10)','(a10)00s', 1991 '(10g)','(10g)s00',], 1992 'F 2 m m':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s', 1993 '(00g)','(00g)0s0','(a10)','(a10)ss0','(a10)0ss','(a10)s0s','(0b1)','(0b1)00s', 1994 '(10g)','(10g)0s0','(a01)','(a01)ss0','(a01)0ss','(a01)s0s','(1b0)','(1b0)00s', 1995 '(01g)','(01g)0s0',], 2031 'F m m 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(10g)','(10g)ss0','(10g)s0s', 2032 '(01g)','(01g)ss0','(01g)0ss','(a00)','(a00)0s0','(a01)','(a01)0s0', 2033 '(0b0)','(0b0)s00','(0b1)','(0b1)s00',], 2034 'F m 2 m':['(0b0)','(0b0)0ss','(0b0)ss0','(0b0)s0s','(0b1)','(0b1)s0s','(0b1)0ss', 2035 '(1b0)','(1b0)s0s','(1b0)ss0','(00g)','(00g)s00','(01g)','(01g)s00', 2036 '(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',], 1996 2040 #43 1997 'F d d 2':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(a00)','(a00)0s0', 1998 '(0b0)','(0b0)s00',], 1999 'F d 2 d':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(a00)','(a00)00s', 2000 '(00g)','(00g)s00',], 2001 'F 2 d d':['(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(0b0)','(0b0)00s', 2002 '(00g)','(00g)0s0',], 2041 'F d d 2':['(00g)','(00g)0ss','(00g)s0s','(a00)','(0b0)',], 2042 'F d 2 d':['(0b0)','(0b0)0ss','(0b0)ss0','(a00)','(00g)',], 2043 'F 2 d d':['(a00)','(a00)s0s','(a00)ss0','(00g)','(0b0)',], 2003 2044 #44 2004 'I m m 2':[ ],2005 'I m 2 m':[ ],2006 'I 2 m m':[ ],2045 'I m m 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',], 2046 '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',], 2007 2048 #45 2008 'I b a 2':[ ],2009 'I 2 c b':[ ],2010 'I c 2 a':[ ],2049 'I b a 2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',], 2050 'I 2 c b':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(00g)','(00g)s00','(a00)','(a00)00s',], 2051 'I c 2 a':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2011 2052 #46 2012 'I m a 2':[ ],2013 'I b m 2':[ ],2014 'I 2 m b':[ ],2015 'I 2 c m':[ ],2016 'I c 2 m':[ ],2017 'I m 2 a':[ ],2053 '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 '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 'I c 2 m':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2058 'I m 2 a':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], 2018 2059 #47 2019 2060 'P m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(1/20g)','(1/20g)s00','(1/21/2g)', … … 2045 2086 'P m c m':[], 2046 2087 'P m a m':[], 2047 2088 #52 2048 2089 'P n n a':[], 2049 2090 'P n n b':[], … … 2052 2093 'P n c n':[], 2053 2094 'P n a n':[], 2054 2095 #53 2055 2096 'P m n a':[], 2056 2097 'P n m b':[], … … 2059 2100 'P n c m':[], 2060 2101 'P m a n':[], 2061 2102 #54 2062 2103 'P c c a':[], 2063 2104 'P c c b':[], … … 2066 2107 'P b c b':[], 2067 2108 'P b a b':[], 2068 2109 #55 2069 2110 'P b a m':[], 2070 2111 'P m c b':[], 2071 2112 'P c m a':[], 2072 2113 #56 2073 2114 'P c c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2074 2115 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], … … 2077 2118 'P b n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2078 2119 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2079 2120 #57 2080 2121 'P b c m':[], 2081 2122 'P c a m':[], … … 2084 2125 'P b m a':[], 2085 2126 'P c m b':[], 2086 2127 #58 2087 2128 'P n n m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2088 2129 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], … … 2091 2132 'P n m n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2092 2133 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2093 2134 #59 2094 2135 'P m m n':[], 2095 2136 'P n m m':[], 2096 2137 'P m n m':[], 2097 2138 #60 2098 2139 'P b c n':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2099 2140 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], … … 2108 2149 'P c n b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2109 2150 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2110 2151 #61 2111 2152 'P b c a':[], 2112 2153 'P c a b':[], 2113 2154 #62 2114 2155 'P n m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2115 2156 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], … … 2124 2165 'P n a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0', 2125 2166 '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'], 2126 2127 'C m c a':[], 2167 #63 2168 'C m c m':[], 2169 'A m m a':[], 2170 'B b m m':[], 2171 'B m m b':[], 2172 'C c m m':[], 2173 'A m a m':[], 2174 #64 2175 'C m c a':['(00g)','(00g)s00','(10g)','(10g)s00','(a00)',], 2176 'A b m a':[], 2177 'B b c m':[], 2178 'B m a b':[], 2179 'C c m b':[], 2180 'A c a m':[], 2181 #65 2128 2182 'C m m m':[], 2183 'A m m m':[], 2184 'B m m m':[], 2185 #66 2129 2186 'C c c m':[], 2187 'A m m a':[], 2188 'B b m b':[], 2189 #67 2130 2190 'C m m a':[], 2191 'A b m m':[], 2192 'B m c m':[], 2193 'B m a m':[], 2194 'C m m b':[], 2195 'A c m m':[], 2196 #68 2131 2197 'C c c a':[], 2132 'C m c m':[], 2198 'A b a a':[], 2199 'B b c b':[], 2200 'B b a b':[], 2201 'C c c b':[], 2202 'A c a a':[], 2133 2203 #69 2134 2204 'F m m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
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