@@ -88,6 +88,10 @@ def get_kde_occupancy_dict(
8888 Maximum number of cells to sample per structure, by default None
8989 num_points
9090 Number of points for KDE evaluation, by default 100
91+ x_min
92+ Minimum x value for occupancy evaluation. Default is 0
93+ x_max
94+ Maximum x value for occupancy evaluation. Default is None
9195
9296 Returns
9397 -------
@@ -336,7 +340,7 @@ def get_occupancy_emd_df(
336340
337341 Parameters
338342 ----------
339- occupancy_dict
343+ combined_occupancy_dict
340344 Dictionary containing occupancy measures for each packing mode
341345 packing_modes
342346 List of packing modes to calculate pairwise EMD for
@@ -541,6 +545,8 @@ def interpolate_occupancy_dict(
541545 Dictionary containing occupancy data for each packing mode
542546 Has the structure:
543547 {distance_measure:{mode:{"individual":{ ... },"combined": { ... }}}}
548+ channel_map
549+ Mapping from packing modes to structure IDs
544550 baseline_mode
545551 The baseline packing mode used for interpolation
546552 results_dir
@@ -672,10 +678,10 @@ def interpolate_occupancy_dict(
672678 "modes" : {
673679 mode : distance_data [mode ]["combined" ]["occupancy" ] for mode in distance_data .keys ()
674680 },
675- "coeffs_individual" : {
676- mode : coeff for mode , coeff in zip (packing_modes , coeffs_individual )
677- } ,
678- "coeffs_joint" : { mode : coeff for mode , coeff in zip (packing_modes , coeffs_joint )} ,
681+ "coeffs_individual" : dict (
682+ zip (packing_modes , coeffs_individual , strict = False )
683+ ) ,
684+ "coeffs_joint" : dict ( zip (packing_modes , coeffs_joint , strict = False )) ,
679685 "relative_contribution_individual" : {
680686 mode : params ["relative_contribution" ]
681687 for mode , params in interp_dict ["interpolation" ]["individual" ][distance_measure ][
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