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Reference XYZMolecule XYZMolecule.add_coords

XYZMolecule.add_coords

add_coords(molecule, axis, absorbent_reference, surface_reference, dist, inplace=False)

Add a new Molecule object to the current XYZMolecule object very precisely.

Parameters:

  • molecule (XYZMolecule) –

    Molecule object to add to the current XYZMolecule object.

  • axis ("{0 or 'x', 1 or 'y', 2 or 'z'}") –

    Placement of new molecule will be in direction of axis.

  • absorbent_reference ("{'Top' or 'Centroid' or 'Bottom' or 'Most postive Sp' or 'Most negative Sp' or CoordType}") –

    Reference on argument 'molecule' where the distance is measured.

  • surface_reference ("{'Top' or 'Centroid' or 'Bottom' or 'Most postive Sp' or 'Most negative Sp' or CoordType}") –

    Reference on current molecule object where the distance is measured.

  • dist (float) –

    sign of float determines what direction the new molecule is placed.

  • inplace (bool, default: False ) –

    If True, perform operation in-place.

Returns: