plot_self_potential_absolute_deviation

mapsci.quick_plots.plot_self_potential_absolute_deviation

plot_self_potential_absolute_deviation(bead_library, temperature=None, nondimensional=False, distance_opts={}, polarizability_opts={}, plot_opts={}, axs=None)[source]

Plot absolute deviation between Mie and Multipole potentials for a set of beads

Parameters

  • bead_library (dict) – Dictionary of beads and associated dictionaries of their Mie and multipole parameters. Those parameters may be:

    • epsilon (float) Energy parameter in [K], or nondimensionalized as \(\epsilon'=\epsilon/(3k_{B}T)\)

    • sigma (float) Size parameter in [Å], or nondimensionalized as \(\sigma'=\sigma (4 \pi \varepsilon_{0}) 3k_{B}T e^{-2}\)

    • lambdar (float) Repulsive exponent

    • lambdaa (float) Attractive exponent

    • charge (float) Charge of bead in [e], or nondimensionalized as \(q'=q/e\)

    • dipole (float) Dipole of bead in [Debye], or nondimensionalized as \(\mu'=\mu (4 \pi \varepsilon_{0}) 3k_{B}T e^{-3}\)

    • quadrupole (float) Quadrupole of bead in [Debye*angstrom], or nondimensionalized as \(Q'=Q (4 \pi \varepsilon_{0})^{2} (3k_{B}T)^{2} e^{-5}\)

    • ionization_energy (float) Ionization_energy of bead in [kcal/mol], or nondimensionalized as \(I'=I/(3k_{B}T)\)

    • polarizability (float) Polarizability of bead in [\(Å^3\)] or nondimensionalized with \(\alpha'=\alpha (4 \pi \varepsilon_{0}) 3k_{B}T e^{-6}\), where the dimensionalized version is the polarizability volume

  • distance_opts (dict, Optional, default={}) – Dictionary of keyword arguments for calc_distance_array()

  • temperature (float, Optional, default=None) – Temperature in [K] for adding and removing dimensions, if the parameters are nondimensionalized, this value isn’t used.

  • nondimensional (bool, Optional, default=False) – Indicates whether the given bead library has been nondimensionalized by dict_dimensions()

  • polarizability_opts (dict, Optional, default={}) – Options used in fit_polarizability() or calc_polarizability(). Used if polarizability isn’t provided for all beads.

  • plot_opts (dict, Optional, default={}) – Keyword arguments for matplotlib.pyplot.plot

  • axs (obj, Optional, default=None) – Subplot instance, if none, matplotlib.pyplot.plot is used