... | ... | @@ -13,10 +13,9 @@ For crystal structure classification based on prototypes a functions `get_normal |
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***Classification "algorithm"***:
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We start from *atom labels, positions* and *simulation cell*.
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than **SPGLIB** is used to calculate to symmetry of a given system,
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we get *wyckoffs* and *space group number*. Than we update the prototype and recalculate the normalized wyckoff values for the given prototype dictionary.
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Than we add the recalculated normalized wyckoff positions to structure types (as in `updatePrototypesWyckoff` function). And now we can use it for classification.
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We get the normalized wyckoff (`get_norm_wyckoff`) and we look for matching structure type (`get_structure_type`), which returns the information on the prototype.
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Than **SPGLIB** is used to calculate to symmetry of a given system,
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we get *wyckoffs* and *space group number*. Than we update the prototype: recalculate the normalized wyckoff values for the given prototype dictionary and we add the recalculated normalized wyckoff positions to structure types (as in `updatePrototypesWyckoff` function). And now we can use it for classification.
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We get the normalized wyckoff (`get_norm_wyckoff`), compare it it the one added in the update and we look for matching structure type (`get_structure_type`), which returns the information on the prototype.
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**Testing**
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