hgana.adsorption.Adsorption(size=0)¶This class run calculates adsorption isotherms using the MC algorithm.
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Public Methods
add_mol(num[, is_move, name, struct]) |
Add a molecule to the system. |
optimize(T, V, dG, N_bu[, system, binding, …]) |
This function optimizes the box size according to the given value of |
plot_iso(results_link, system, val_x, val_y) |
Visualize adsorption isotherm based on molecule number. |
plot_pb(results_link, mol_x, mol_y, p_b_id) |
Visualize adsorption results. |
run(temp, steps_equi, steps_prod, out_link) |
Run Monte Carlo algorithm. |
Private Methods
_run_helper(size, systems, temp, steps_equi, …) |
Run Monte Carlo algorithm. |
Setter Methods
set_im(im) |
Set interaction matrix. |
set_interaction(mol_a, mol_b, val) |
Add interaction parameter between two molecules. |
Getter Methods
get_cells() |
Return the number of cells. |
get_im() |
Return the interaction matrix. |
get_interaction(mol_a, mol_b) |
Return the interaction parameter between to molecules. |
get_mols() |
Return the molecule dictionary. |
get_name(idx) |
Return the molecule name. |
get_num(idx) |
Return the molecule number. |
get_size() |
Return the lattice size. |
get_struct(idx) |
Return the molecule structure file link. |