PoreMS 0.2
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        • Dice.find_bond

    Dice.find_bond¶

    Dice.find_bond(self, cube_list, atom_type, distance, error)¶

    Search for a bond in the given cubes. This function searches for atom-pairs that fulfill the distance requirements within the given cube and all 26 surrounding ones.

    Parameters:
    cube_list : list

    List of cube indices to search in, use an empty list for all cubes

    atom_type : list

    List of two atom types

    distance : float

    Bond length

    error : float

    Tolerated deviation from the distance entry

    Returns:
    bond_list : list

    Bond array containing lists of two atom ids

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    © Copyright 2021, Hamzeh Kraus.
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