Use the species adjlist if given when saving it in RMG libs

ReactionMechanismGenerator · May 10, 2023 · 62b2213 · 62b2213
1 parent 06faa2c
commit 62b2213
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/arc/plotter.py b/arc/plotter.py
@@ -773,7 +773,7 @@ def save_thermo_lib(species_list: list,
                 try:
                     thermo_library.load_entry(index=i,
                                               label=spc.label,
-                                              molecule=spc.mol_list[0].copy(deep=True).to_adjacency_list(),
+                                              molecule=spc.adjlist or spc.mol_list[0].copy(deep=True).to_adjacency_list(),
                                               thermo=spc.thermo,
                                               shortDesc=spc.thermo.comment,
                                               longDesc=spc.long_thermo_description)
@@ -802,7 +802,7 @@ def save_transport_lib(species_list, path, name, lib_long_desc=''):
                 try:
                     transport_library.load_entry(index=i,
                                                  label=spc.label,
-                                                 molecule=spc.mol_list[0].copy(deep=True).to_adjacency_list(),
+                                                 molecule=spc.adjlist or spc.mol_list[0].copy(deep=True).to_adjacency_list(),
                                                  transport=spc.transport_data,
                                                  shortDesc=spc.thermo.comment,
                                                  longDesc=description)