1 | *GSAS-II Utility Modules* |
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2 | ========================= |
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3 | |
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4 | --------------------------------- |
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5 | *GSASIIpath: locations & updates* |
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6 | --------------------------------- |
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7 | |
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8 | Routines for dealing with file locations, etc. |
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9 | |
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10 | Determines the location of the compiled (.pyd or .so) libraries. |
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11 | |
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12 | Interfaces with subversion (svn): |
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13 | Determine the subversion release number by determining the highest version number |
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14 | where :func:`SetVersionNumber` is called (best done in every GSASII file). |
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15 | Other routines will update GSASII from the subversion server if svn can be |
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16 | found. |
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17 | |
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18 | Accesses configuration options, as defined in config.py |
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19 | |
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20 | GSASIIpath Classes & Routines |
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21 | ------------------------------------ |
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22 | |
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23 | .. automodule:: GSASIIpath |
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24 | :members: |
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25 | |
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26 | --------------------------------- |
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27 | *GSASIIlog: Logging of "Actions"* |
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28 | --------------------------------- |
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29 | |
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30 | GSASIIlog Classes & Routines |
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31 | ------------------------------------ |
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32 | |
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33 | .. automodule:: GSASIIlog |
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34 | :members: |
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35 | |
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36 | ------------------------------------------- |
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37 | *config_example.py: Configuration options* |
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38 | ------------------------------------------- |
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39 | |
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40 | Configuration variables |
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41 | ------------------------------------ |
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42 | |
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43 | .. automodule:: config_example |
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44 | :members: |
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45 | |
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46 | ----------------------------------------- |
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47 | *GSASIIElem: functions for element types* |
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48 | ----------------------------------------- |
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49 | |
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50 | GSASIIElem Routines |
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51 | ------------------------------------ |
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52 | |
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53 | .. automodule:: GSASIIElem |
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54 | :members: |
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55 | |
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56 | ----------------------------------------- |
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57 | *GSASIIlattice: Unit Cell Computations* |
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58 | ----------------------------------------- |
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59 | |
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60 | Performs lattice-related computations |
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61 | |
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62 | Note that as used here |
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63 | *G* is the reciprocal lattice tensor, and *g* is its inverse, |
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64 | :math:`G = g^{-1}`, where |
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65 | |
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66 | .. math:: |
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67 | |
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68 | g = \left( \begin{matrix} |
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69 | a^2 & a b\cos\gamma & a c\cos\beta \\ |
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70 | a b\cos\gamma & b^2 & b c \cos\alpha \\ |
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71 | a c\cos\beta & b c \cos\alpha & c^2 |
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72 | \end{matrix}\right) |
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73 | |
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74 | The "*A* tensor" terms are defined as |
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75 | :math:`A = (\begin{matrix} G_{11} & G_{22} & G_{33} & 2G_{12} & 2G_{13} & 2G_{23}\end{matrix})` and *A* can be used in this fashion: |
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76 | :math:`d^* = \sqrt {A_0 h^2 + A_1 k^2 + A_2 l^2 + A_3 hk + A_4 hl + A_5 kl}`, where |
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77 | *d* is the d-spacing, and :math:`d^*` is the reciprocal lattice spacing, |
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78 | :math:`Q = 2 \pi d^* = 2 \pi / d`. |
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79 | Note that GSAS-II variables ``p::Ai`` (i = 0, 1,... 5) and ``p`` is a phase number are |
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80 | used for the *Ai* values. See :func:`A2cell`, :func:`cell2A` for interconversion between A and |
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81 | unit cell parameters; :func:`cell2Gmat` :func:`Gmat2cell` for G and cell parameters. |
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82 | |
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83 | When the hydrostatic/elastic strain coefficients (*Dij*, :math:`D_{ij}`) are used, they are added to the |
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84 | *A* tensor terms (Ai, :math:`A_{i}`) so that A is redefined |
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85 | :math:`A = (\begin{matrix} A_{0} + D_{11} & A_{1} + D_{22} & A_{2} + D_{33} & A_{3} + D_{12} & A_{4} + D_{13} & A_{5} + D_{23}\end{matrix})`. See :func:`cellDijFill`. |
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86 | Note that GSAS-II variables ``p:h:Dij`` (i,j = 1, 2, 3) and ``p`` is a phase number |
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87 | and ``h`` a histogram number are used for the *Dij* values. |
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88 | |
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89 | GSASIIlattice Classes & Routines |
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90 | ------------------------------------ |
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91 | |
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92 | .. automodule:: GSASIIlattice |
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93 | :members: |
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94 | |
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95 | |
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96 | ----------------------------------------- |
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97 | *GSASIIspc: Space Group Computations* |
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98 | ----------------------------------------- |
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99 | |
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100 | Space group interpretation routines. Note that space group information is |
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101 | stored in a :ref:`Space Group (SGData)<SGData_table>` object. |
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102 | |
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103 | GSASIIspc Classes & Routines |
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104 | ------------------------------------ |
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105 | |
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106 | .. automodule:: GSASIIspc |
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107 | :members: |
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108 | |
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109 | --------------------------------------------- |
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110 | *GSASIIfiles: data (non-GUI) I/O routines* |
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111 | --------------------------------------------- |
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112 | |
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113 | Module with miscellaneous routines for input and output from files. |
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114 | |
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115 | GSASIIfiles Classes & Routines |
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116 | ------------------------------------ |
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117 | |
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118 | .. automodule:: GSASIIfiles |
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119 | :members: |
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120 | |
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121 | -------------------------------------------------- |
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122 | *GSASIImpsubs: routines used in multiprocessing* |
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123 | -------------------------------------------------- |
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124 | |
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125 | GSASIImpsubs Classes & Routines |
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126 | ------------------------------------ |
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127 | |
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128 | .. automodule:: GSASIImpsubs |
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129 | :members: |
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130 | |
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131 | --------------------------------------------------- |
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132 | *Module nistlat: NIST*LATTICE cell computations* |
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133 | --------------------------------------------------- |
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134 | |
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135 | nistlat Classes & Routines |
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136 | ------------------------------------ |
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137 | |
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138 | .. automodule:: nistlat |
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139 | :members: |
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140 | |
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141 | ----------------------------------------- |
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142 | *ReadMarCCDFrame: Read Mar Files* |
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143 | ----------------------------------------- |
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144 | |
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145 | .. automodule:: ReadMarCCDFrame |
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146 | :members: |
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147 | |
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148 | ----------------------------------------- |
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149 | *G2shapes: Compute SAS particle shapes* |
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150 | ----------------------------------------- |
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151 | |
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152 | Program SHAPES from |
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153 | "A New Algroithm for the Reconstruction of Protein Molecular Envelopes |
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154 | from X-ray Solution Scattering Data", |
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155 | John Badger, J. Appl. Cryst. (2019) 52, 937-944. |
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156 | (DOI: 10.1107/S1600576719009774) modified to run inside GSAS-II. |
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157 | |
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158 | .. automodule:: G2shapes |
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159 | :members: |
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