mc_profile¶

poreana.freeenergy.mc_profile(link, len_step=[], is_plot=True, kwargs={})¶

This function plots the free energy profile over the box for the calculated lag times. In contrast to the diffusion profile the diffusion profile has not a dependency on the lag time. If the free energy profiles are not close to equal the calculation is incorrect.

Parameters:

linkstring: Link to the diffusion hdf5, obj or yml data file generated by the poreana.mc.MC.do_mc_cycles()
len_step: integer list, optional: List of the different step length, if it is [] all free energy profiles depending on the lag time are shown
is_plotbool, optional: Show free energy profile
kwargs: dict, optional: Dictionary with plotting parameters

Returns:

df_bin: dictionary: free energy profile for every calculated lag time
binslist: bins over the box length