Sample.init_density¶

Sample.init_density(link_out, bin_num=150, remove_pore_from_res=False, bin_const_A=False, avg_slit=True, direction=2)¶

Enable density sampling routine.

Parameters:

link_outstring: Link to output hdf5, obj or yml data file
bin_numinteger, optional: Number of bins to be used
remove_pore_from_resbool, optional: True to remove an extended pore volume from the reservoirs to only consider the reservoir space intersecting the crystal grid
bin_const_Abool, optinal: If true, all radial bins will have the same surface area, otherwise the bin-width will be constant
avg_slitbool, optional: If False the density profile over the height of the slit pore will calculated. For all other systems/shapes the bool has to be True.
directionint, optional: Direction to calculate density of a box system (x=0, y=1, z=2)