multipole_mie_combining_rules

Description

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

Handles the primary functions

Functions

calc_cross_multipole_potential(r, …[, …])	Calculation of nondimensionalized cross-interaction potential from multipole moments.
calc_cross_multipole_terms(bead1, bead2[, …])	Calculation of terms for nondimensionalized cross-interaction potential from multipole moments.
calc_distance_array(bead_dict[, tol, …])	Calculation of array for nondimensionalized distance array.
calc_epsilonij_from_lambda_aij(lambda_a, …)	Calculate cross-interaction energy parameter from self-interaction parameters and cross-interaction attractive exponent using from scaling with vdW attraction parameter
calc_lambdaij_from_epsilonij(epsij, bead1, bead2)	Calculates cross-interaction exponents from cross interaction energy parameter
calc_lambdarij_from_lambda_aij(lambda_a, …)	Calculate cross-interaction repulsive exponent from cross interaction attractive exponent and Mie ‘vdW like’ interaction parameter.
calc_mie_attractive_potential(r, bead_dict)	Calculation of attractive Mie potential.
calc_mie_repulsive_potential(r, bead_dict[, …])	Calculation of repulsive Mie potential.
calc_polarizability(bead_library[, …])	Calculation of polarizability for beads in the provided library that do not have one calculated.
calc_self_mie_from_multipole(bead_dict[, …])	Calculation of self-interaction parameters for the Mie potential from multipole moments.
calc_self_multipole_potential(r, …[, …])	Calculation of self-interaction potential using extended multipole expression, either with or without dimensions
condense_multipole_terms(multipole_terms)	The various multipole interactions take place at various orders of distances, ranging from r^(-4) to r^(-10) by orders of 2.
dict_dimensions(parameters, temperature[, …])	Obtain instructions for systems used in calculation.
extended_combining_rules_analytical(…[, …])	Calculate and output the cross-interaction energy parameter for the provided dictionary of beads utilizing the Mie potential, using the Analytical (i.e.
extended_combining_rules_fitting(…[, …])	Calculate and output the cross-interaction parameters for the provided dictionary of beads utilizing the Mie potential.
fit_multipole_cross_interaction_parameter(…)	Calculation of nondimensionalized cross-interaction parameter for the Mie potential.
fit_polarizability(r, bead_dict[, …])	Calculation of polarizability by fitting the sum of multipole potentials to attractive term of Mie potential.
float_dimensions(parameter, parameter_type, …)	Obtain instructions for systems used in calculation.
log_mie_attractive(r, bead1, bead2[, …])	Calculate the log of the attractive term of the Mie potential.
mie_combining_rules(bead1, bead2)	Calculate basic mixed parameters, where the energy parameter is calculated with the geometric mean
mie_integral(beadAB[, sigma0, lower_bound, …])	Calculate the integral of the attractive term in the Mie potential from the given minimum value to infinity.
mie_potential_minimum(bead_dict)	Calculate Mie potential minimum of potential well.
multipole_integral(beadA, beadB[, sigma0, …])	Calculate the integral of the multipole potential from a given minimum to infinity.
partial_energy_parameter(beadA, beadB[, …])	Calculate partial derivative with respect to multipole moments.
partial_polarizability(bead_dict0[, …])	Calculate partial derivative with respect to multipole moments.
prefactor(lamr, lama)	Calculation prefactor for Mie potential: \(C_{Mie}=\lambda_r/(\lambda_r-\lambda_a) (\lambda_r/\lambda_a)^{\lambda_a/(\lambda_r-\lambda_a)}\)
solve_multipole_cross_interaction_integral(…)	Calculation of nondimensionalized cross-interaction potential from multipole moments.
solve_polarizability_integral(sigma0, bead_dict0)	Calculation of polarizability from multipole moments using explicit integral method.
test_polarizability(polarizability, bead_dict, r)	If polarizability doesn’t provide a good fit between multipole potential and Mie potential, use estimated polarizability to suggest a different attractive exponent and energy parameter.