Révision 5412d6ef
| b/modules/screening.py | ||
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alignment center, it first averages the vectors pointing to neighboring |
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atoms and then tries to align this average vector to the target. If the |
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average vector is 0 it takes the vector to the nearest neighbor. |
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@param molec: The molecule to alugn
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@param orig_molec: The molecule to align.
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@param ctr_coord: The coordinates to use ase alignment center. |
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@param ref_vect: The vector to be aligned with. |
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@return: ase.Atoms of the aligned molecule |
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@return: ase.Atoms of the aligned molecule.
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""" |
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from copy import deepcopy |
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from ase import Atom |
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