PoreMS 0.2
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        • PoreCylinder.attach

    PoreCylinder.attach¶

    PoreCylinder.attach(self, mol, mount, axis, amount, site_type, trials=1000, inp='num', scale=1, is_proxi=True, is_rotate=False)¶

    Attach molecule on the surface.

    Parameters:
    mol : Molecule

    Molecule object to attach

    mount : integer

    Atom id of the molecule that is placed on the surface silicon atom

    axis : list

    List of two atom ids of the molecule that define the molecule axis

    amount : int

    Number of molecules to attach

    site_type : string

    Use in for the interior surface and ex for the exterior

    trials : integer, optional

    Number of trials picking a random site

    inp : string, optional

    Input type: num - Number of molecules, molar - \(\frac{\mu\text{mol}}{\text{m}^2}\), percent - \(\%\) of OH groups

    scale : float, optional

    Circumference scaling around the molecule position

    is_proxi : bool, optional

    True to fill binding sites in proximity of filled binding site

    is_rotate : bool, optional

    True to randomly rotate molecule around own axis

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    © Copyright 2021, Hamzeh Kraus.
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