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# Differences

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adps_with_symmetry_constraints [2018/03/06 02:47] rowlesmr3 |
adps_with_symmetry_constraints [2020/07/16 11:29] (current) |
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Description: Include symmetry constraints with anisotropic displacement parameters | Description: Include symmetry constraints with anisotropic displacement parameters | ||

- | Comment: by default, Topas (at least in v5-7), doesn't constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2]. | + | Comment: In a particular version of Topas 5, it doesn't constrain the values of anisotropic displacement parameters according to the site symmetry. Symmetry constraints were taken from [1], which is a reprint of [2]. |

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+ | In all other versions of Topas, use the keyword "adps" to get Topas to insert the correct, symmetry-constrained values. | ||

The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values. | The macros below correspond to Table 4.1 in [1], which refers to Table 4.2, which gives the necessary restrictions for each Wyckoff site in each spacegroup. I'm assuming that a general position in any space group has no constraints on the ADP values. |