poreana.model.
StepModel
(data_link, n_diff=6, n_df=10, n_diff_radial=6, d0=1, is_print=False)¶This class sets the Step Model to calculate the free energy profile and the diffusion profile. This model based on a spline calculation. In contrast to the Cosine Model the determined profile has not the typical oscillation and receives a profile which is better interpretable. The profile will be determined with the following equations
with \(a_k\) as the coefficients and the \(\mathrm{basis}\). The basis of the modell is calculated with
StepModel
Parameters: |
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Methods
_calc_profile (coeff, basis) |
This function calculates the diffusion and free energy profile over the bins. |
_create_basis_border () |
This function creates the basis part in every bin of the Step model for the diffusion profile. |
_create_basis_center () |
This function creates the basis part in every bin of the Step model for the free energy and the radial diffusion profile. |
_init_model () |
This function initializes the coefficient list for the Step Model and the profile list for the free energy and diffusion profile. |
_init_profiles () |
This function initializes the normal diffusion, radial diffusion and free energy profile over the bins. |
_step_model () |
This function set a Step Model for the MC Diffusion Calculation and determine the initialize profiles. |