Changeset 103
- Timestamp:
- Jul 5, 2010 7:12:00 PM (13 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
- 1 moved
-
GSASIIlattice.py (modified) (1 diff)
-
fsource/spsubs (moved) (moved from trunk/spsubs)
-
testinp/genhkltest.py (modified) (2 diffs)
-
testinp/sgtbxlattinp.py (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIlattice.py
r102 r103 360 360 ''' 361 361 # dmin - minimum d-spacing 362 # Laue - Laue group symbol = '-1','2/m','mmm m','4/m','6/m','4/mmm','6/mmm',362 # Laue - Laue group symbol = '-1','2/m','mmm','4/m','6/m','4/mmm','6/mmm', 363 363 # '3m1', '31m', '3', '3R', '3mR', 'm3', 'm3m' 364 364 # Cent - lattice centering = 'P','A','B','C','I','F' -
trunk/testinp/genhkltest.py
r102 r103 59 59 "F m m m", 60 60 "I m m m", 61 "P -4", 61 62 "P 4/m m m", 62 63 "I 4/m m m", 64 "P 3", 65 "P 3 2 1", 66 "P 3 1 m", 67 "P -3 1 m", 68 "R 3", 69 "R 3 m", 63 70 "R -3 m", 71 "R 3 R", 72 "R -3 m R", 73 "P -6", 64 74 "P 6/m m m", 65 75 "P m -3 m", … … 75 85 ms = cs.build_miller_set(anomalous_flag=False, d_min=dmin) 76 86 #ms.show_summary() 77 spcg = ("%s" % ms.space_group_info()).split(':')[0] 87 spcglist = ("%s" % ms.space_group_info()).split(':') 88 spcg = spcglist[0] 89 if len(spcglist) > 1: 90 if spcglist[1] == 'R': spcg += ' R' 78 91 print spcg 79 92 #fp.write("'%s': [\n" % spcg) -
trunk/testinp/sgtbxlattinp.py
r102 r103 785 785 )], 786 786 787 'P -4': [ 788 (8.37884, 8.37884, 14.244, 90, 90, 90) , 789 ( 790 ((0, 0, 1), 14.2440212941), 791 ((0, 0, 2), 7.12201064707), 792 ((0, 0, 3), 4.74800709804), 793 ((0, 0, 4), 3.56100532353), 794 ((0, 1, 0), 8.37883605537), 795 ((0, 1, 1), 7.22200547932), 796 ((0, 1, 2), 5.4265399335), 797 ((0, 1, 3), 4.13087151386), 798 ((0, 1, 4), 3.27730330004), 799 ((0, 2, 0), 4.18941802769), 800 ((0, 2, 1), 4.01918312742), 801 ((0, 2, 2), 3.61100273966), 802 ((0, 2, 3), 3.14138422911), 803 ((1, 1, 0), 5.9247317932), 804 ((1, 1, 1), 5.47038342192), 805 ((1, 1, 2), 4.55473576134), 806 ((1, 1, 3), 3.70506129551), 807 ((1, 1, 4), 3.05213456013), 808 ((1, 2, 0), 3.74712939843), 809 ((1, 2, 1), 3.62383464252), 810 ((1, 2, 2), 3.3161520018), 811 ((2, 1, 0), 3.74712939843), 812 ((2, 1, 1), 3.62383464252), 813 ((2, 1, 2), 3.3161520018), 814 )], 815 787 816 'P 4/m m m': [ 788 817 (8.37884, 8.37884, 14.244, 90, 90, 90) , … … 826 855 )], 827 856 828 'R -3 m': [ 857 'P 3': [ 858 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 859 ( 860 ((0, 0, 1), 14.9436173034), 861 ((0, 0, 2), 7.47180865169), 862 ((0, 0, 3), 4.98120576779), 863 ((0, 0, 4), 3.73590432584), 864 ((0, 1, -4), 3.35381435946), 865 ((0, 1, -3), 4.16819330572), 866 ((0, 1, -2), 5.33247368963), 867 ((0, 1, -1), 6.78321647225), 868 ((0, 1, 0), 7.61267777009), 869 ((0, 1, 1), 6.78321647225), 870 ((0, 1, 2), 5.33247368963), 871 ((0, 1, 3), 4.16819330572), 872 ((0, 1, 4), 3.35381435946), 873 ((0, 2, -3), 3.02442066329), 874 ((0, 2, -2), 3.39160823612), 875 ((0, 2, -1), 3.6885641612), 876 ((0, 2, 0), 3.80633888504), 877 ((0, 2, 1), 3.6885641612), 878 ((0, 2, 2), 3.39160823612), 879 ((0, 2, 3), 3.02442066329), 880 ((1, 1, -3), 3.29567351475), 881 ((1, 1, -2), 3.78835736824), 882 ((1, 1, -1), 4.21658556163), 883 ((1, 1, 0), 4.39518155982), 884 ((1, 1, 1), 4.21658556163), 885 ((1, 1, 2), 3.78835736824), 886 ((1, 1, 3), 3.29567351475), 887 )], 888 889 'P 3 2 1': [ 890 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 891 ( 892 ((0, 0, 1), 14.9436173034), 893 ((0, 0, 2), 7.47180865169), 894 ((0, 0, 3), 4.98120576779), 895 ((0, 0, 4), 3.73590432584), 896 ((1, 0, -4), 3.35381435946), 897 ((1, 0, -3), 4.16819330572), 898 ((1, 0, -2), 5.33247368963), 899 ((1, 0, -1), 6.78321647225), 900 ((1, 0, 0), 7.61267777009), 901 ((1, 0, 1), 6.78321647225), 902 ((1, 0, 2), 5.33247368963), 903 ((1, 0, 3), 4.16819330572), 904 ((1, 0, 4), 3.35381435946), 905 ((1, 1, 0), 4.39518155982), 906 ((1, 1, 1), 4.21658556163), 907 ((1, 1, 2), 3.78835736824), 908 ((1, 1, 3), 3.29567351475), 909 ((2, 0, -3), 3.02442066329), 910 ((2, 0, -2), 3.39160823612), 911 ((2, 0, -1), 3.6885641612), 912 ((2, 0, 0), 3.80633888504), 913 ((2, 0, 1), 3.6885641612), 914 ((2, 0, 2), 3.39160823612), 915 ((2, 0, 3), 3.02442066329), 916 )], 917 918 'P 3 1 m': [ 919 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 920 ( 921 ((0, 0, 1), 14.9436173034), 922 ((0, 0, 2), 7.47180865169), 923 ((0, 0, 3), 4.98120576779), 924 ((0, 0, 4), 3.73590432584), 925 ((1, 0, 0), 7.61267777009), 926 ((1, 0, 1), 6.78321647225), 927 ((1, 0, 2), 5.33247368963), 928 ((1, 0, 3), 4.16819330572), 929 ((1, 0, 4), 3.35381435946), 930 ((1, 1, -3), 3.29567351475), 931 ((1, 1, -2), 3.78835736824), 932 ((1, 1, -1), 4.21658556163), 933 ((1, 1, 0), 4.39518155982), 934 ((1, 1, 1), 4.21658556163), 935 ((1, 1, 2), 3.78835736824), 936 ((1, 1, 3), 3.29567351475), 937 ((2, 0, 0), 3.80633888504), 938 ((2, 0, 1), 3.6885641612), 939 ((2, 0, 2), 3.39160823612), 940 ((2, 0, 3), 3.02442066329), 941 )], 942 943 'P -3 1 m': [ 944 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 945 ( 946 ((0, 0, 1), 14.9436173034), 947 ((0, 0, 2), 7.47180865169), 948 ((0, 0, 3), 4.98120576779), 949 ((0, 0, 4), 3.73590432584), 950 ((1, 0, 0), 7.61267777009), 951 ((1, 0, 1), 6.78321647225), 952 ((1, 0, 2), 5.33247368963), 953 ((1, 0, 3), 4.16819330572), 954 ((1, 0, 4), 3.35381435946), 955 ((1, 1, -3), 3.29567351475), 956 ((1, 1, -2), 3.78835736824), 957 ((1, 1, -1), 4.21658556163), 958 ((1, 1, 0), 4.39518155982), 959 ((1, 1, 1), 4.21658556163), 960 ((1, 1, 2), 3.78835736824), 961 ((1, 1, 3), 3.29567351475), 962 ((2, 0, 0), 3.80633888504), 963 ((2, 0, 1), 3.6885641612), 964 ((2, 0, 2), 3.39160823612), 965 ((2, 0, 3), 3.02442066329), 966 )], 967 968 'R 3': [ 969 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 970 ( 971 ((0, 0, 3), 4.98120576779), 972 ((0, 1, -4), 3.35381435946), 973 ((0, 1, -1), 6.78321647225), 974 ((0, 1, 2), 5.33247368963), 975 ((0, 2, -2), 3.39160823612), 976 ((0, 2, 1), 3.6885641612), 977 ((1, 1, -3), 3.29567351475), 978 ((1, 1, 0), 4.39518155982), 979 ((1, 1, 3), 3.29567351475), 980 )], 981 982 'R 3 m': [ 829 983 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 830 984 ( … … 837 991 ((2, 0, -1), 3.6885641612), 838 992 ((2, 0, 2), 3.39160823612), 993 )], 994 995 'R -3 m': [ 996 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 997 ( 998 ((0, 0, 3), 4.98120576779), 999 ((1, 0, -2), 5.33247368963), 1000 ((1, 0, 1), 6.78321647225), 1001 ((1, 0, 4), 3.35381435946), 1002 ((1, 1, 0), 4.39518155982), 1003 ((1, 1, 3), 3.29567351475), 1004 ((2, 0, -1), 3.6885641612), 1005 ((2, 0, 2), 3.39160823612), 1006 )], 1007 1008 'R 3 R': [ 1009 (10.2561, 10.2561, 10.2561, 76.3498, 76.3498, 76.3498) , 1010 ( 1011 ((1, 1, 1), 7.18414187821), 1012 ((2, 2, 2), 3.5920709391), 1013 ((-2, -1, -1), 4.83703731882), 1014 ((-1, 0, 0), 9.7830910424), 1015 ((0, 1, 1), 7.69075788755), 1016 ((1, 2, 2), 4.01234398498), 1017 ((-3, -1, -1), 3.39026634755), 1018 ((-2, 0, 0), 4.8915455212), 1019 ((-1, 1, 1), 5.31983007654), 1020 ((0, 2, 2), 3.84537894377), 1021 ((-3, 0, 0), 3.26103034747), 1022 ((-2, 1, 1), 3.6597937476), 1023 ((-1, 2, 2), 3.26103034747), 1024 ((-3, -1, -2), 3.12518141016), 1025 ((-2, 0, -1), 4.75318371052), 1026 ((-1, 1, 0), 6.33894871607), 1027 ((0, 2, 1), 4.75318371052), 1028 ((1, 3, 2), 3.12518141016), 1029 ((-3, 0, -1), 3.2877337069), 1030 ((-2, 1, 0), 4.07496652101), 1031 ((-1, 2, 1), 3.87259590652), 1032 ((-2, 2, 1), 3.01518550572), 1033 ((-2, 1, -1), 3.87259590652), 1034 ((-1, 2, 0), 4.07496652101), 1035 ((0, 3, 1), 3.2877337069), 1036 ((-2, 2, 0), 3.16947435803), 1037 ((-2, 2, -1), 3.01518550572), 1038 )], 1039 1040 'R -3 m R': [ 1041 (10.2561, 10.2561, 10.2561, 76.3498, 76.3498, 76.3498) , 1042 ( 1043 ((1, 1, 1), 7.18414187821), 1044 ((2, 2, 2), 3.5920709391), 1045 ((-2, -1, -2), 4.01234398498), 1046 ((-1, 0, -1), 7.69075788755), 1047 ((0, 1, 0), 9.7830910424), 1048 ((1, 2, 1), 4.83703731882), 1049 ((-1, 1, 0), 6.33894871607), 1050 ((0, 2, 1), 4.75318371052), 1051 ((1, 3, 2), 3.12518141016), 1052 ((-2, 0, -2), 3.84537894377), 1053 ((-1, 1, -1), 5.31983007654), 1054 ((0, 2, 0), 4.8915455212), 1055 ((1, 3, 1), 3.39026634755), 1056 ((-2, 1, -1), 3.87259590652), 1057 ((-1, 2, 0), 4.07496652101), 1058 ((0, 3, 1), 3.2877337069), 1059 ((-2, 2, 0), 3.16947435803), 1060 ((-2, 1, -2), 3.26103034747), 1061 ((-1, 2, -1), 3.6597937476), 1062 ((0, 3, 0), 3.26103034747), 1063 ((-2, 2, -1), 3.01518550572), 1064 )], 1065 1066 'P -6': [ 1067 (8.79036, 8.79036, 14.9436, 90, 90, 120) , 1068 ( 1069 ((0, 0, 1), 14.9436173034), 1070 ((0, 0, 2), 7.47180865169), 1071 ((0, 0, 3), 4.98120576779), 1072 ((0, 0, 4), 3.73590432584), 1073 ((0, 1, 0), 7.61267777009), 1074 ((0, 1, 1), 6.78321647225), 1075 ((0, 1, 2), 5.33247368963), 1076 ((0, 1, 3), 4.16819330572), 1077 ((0, 1, 4), 3.35381435946), 1078 ((0, 2, 0), 3.80633888504), 1079 ((0, 2, 1), 3.6885641612), 1080 ((0, 2, 2), 3.39160823612), 1081 ((0, 2, 3), 3.02442066329), 1082 ((1, 1, 0), 4.39518155982), 1083 ((1, 1, 1), 4.21658556163), 1084 ((1, 1, 2), 3.78835736824), 1085 ((1, 1, 3), 3.29567351475), 839 1086 )], 840 1087
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