PoreMS 0.2
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        • Pore.sites

    Pore.sites¶

    Pore.sites(self, exterior=[])¶

    Create binding site dictionary of the format

    \[\begin{split}\boldsymbol{B}=\begin{Bmatrix} si_1:& \begin{Bmatrix} \text{o}: \begin{pmatrix}o_{1,1},\dots o_{1,n}\end{pmatrix}& \text{type}: \text{in/ex}& \text{state}: \text{True/False} \end{Bmatrix}\\ \vdots&\vdots\\ si_m:& \begin{Bmatrix} \text{o}: \begin{pmatrix}o_{m,1},\dots o_{m,n}\end{pmatrix}& \text{type}: \text{in/ex}& \text{state}: \text{True/False} \end{Bmatrix} \end{Bmatrix}\end{split}\]

    with entries

    • o - Unsaturated oxygen atoms bound to silicon atom
    • type - Exterior “ex” or interior “in” binding site
    • state - available - True, used - False
    Parameters:
    exterior : list, optional

    List of oxygen atom ids that are on the exterior surface

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    © Copyright 2021, Hamzeh Kraus.
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