@@ -193,23 +193,11 @@ def plot_tree(cluster, x_start_positions, y_start_positions, hs):
193193 # Plot tree
194194 plot_tree (cluster_list [0 ], xpositions , ypositions , heights )
195195
196- # Plot formatting
197-
198-
199- levels = range (n_ps_mols , - 1 , - 1 )
200- highlighted_levels = range (n_ps_mols , - 1 , - 1 )
201- # highlighted_levels.append(0)
202-
203- # for level in highlighted_levels:
204- # plt.plot([level, level], [0, count], "--", linewidth=0.5, color="Gray", zorder=1)
205-
206196 # Pad the plot to have enough space for structure indices
207- # print("pad length is ",pad_length)
208197 plt .xlim (- 1 , n_ps_mols + pad_length )
209198 plt .ylim (0 , count + 1 )
210- plt .xticks (np .arange (1 ,n_ps_mols + 2 ,2 )) #IJS 06/09/22 addition to replace ax.set_xticks(levels)
211- # ax.set_xticks(levels)
212- # ax.tick_params(axis='x', bottom='off', top='off')
199+ plt .xticks (np .arange (1 ,n_ps_mols + 2 ,2 )) # IJS 06/09/22 addition to replace ax.set_xticks(levels)
200+
213201 plt .xlabel ('Packing Similarity / ' + str (n_ps_mols ) + ' Molecules' , fontsize = 'large' )
214202 # Save output
215203 plt .savefig (filename + "_packing_similarity_tree.png" , dpi = 1000 , bbox_inches = 'tight' )
@@ -407,10 +395,8 @@ def main(input_file, matrix_file, n_ps_mols, output_ps_results, conf_threshold,
407395 ax .clear ()
408396 plt .close ()
409397
410-
411398 # Plot a dendrogram
412399 plot_dendrogram (cluster_list , n_ps_mols , input_name , pad_length )
413-
414400 print ("--------------------------------------------------------" )
415401
416402 sys .exit ()
@@ -445,7 +431,7 @@ def main(input_file, matrix_file, n_ps_mols, output_ps_results, conf_threshold,
445431 parser .add_argument ('-dt' , '--dist_tol' , type = float , default = 0.25 , metavar = "0.25" ,
446432 help = "Fractional tolerance for distances (0.0 - 1.0) used by packing similarity." )
447433 parser .add_argument ('-pd' , '--pad_length' , type = float , default = 5.0 , metavar = "0.25" ,
448- help = "padding on right of the plot for listing identifiers" )# IJS 06/09/22 addition, as I hve an example with many refcodes that overspills the plot
434+ help = "padding on right of the plot for listing identifiers" ) # IJS 06/09/22 addition, as I hve an example with many refcodes that overspills the plot
449435 args = parser .parse_args ()
450436 if not os .path .isfile (args .input_file ):
451437 parser .error ('%s not found.' % args .input_file )
@@ -455,4 +441,4 @@ def main(input_file, matrix_file, n_ps_mols, output_ps_results, conf_threshold,
455441
456442 main (args .input_file , args .matrix , args .n_molecules , args .o , args .conf_tol , args .angle_tol ,
457443 args .dist_tol , args .strip , args .n_structures , args .allow_molecular_differences ,
458- args .clustering_type ,args .pad_length )
444+ args .clustering_type , args .pad_length )
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