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        • Molecule.part_move
          • Molecule.part_move()
    • Molecule.part_move
      • Molecule.part_move()
    Source

    Molecule.part_move¶

    Molecule.part_move(bond, atoms, length, vec=[])¶

    Change the length of a specified bond. Variable atoms specifies which atoms or rather which part of the molecule needs to be moved for this specific bond. The given length is going to be the new bond length, not by how much the bond length is changed.

    The move vector is determined automatically by the given length and atom bond. This vector can also be given manually with no regards to length, by setting the variable vec.

    Parameters:
    bondlist

    List of two atom ids of the bond to be adjusted

    atomsinteger, list

    List of atoms that need to be moved by changing the bond length (can also be one id)

    lengthfloat

    New bond length

    veclist, optional

    Set this vector to manually define the translation vector

    Examples

    mol.part_move([0, 1], [1, 2, 3], 0.5)
    

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    © Copyright 2021, Hamzeh Kraus.
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