critical hot fix; fixes bug that is pulling 3 as the mass of He

natashabatalha · Jul 8, 2024 · 12ac513 · 12ac513
1 parent aa02060
commit 12ac513
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/picaso/atmsetup.py b/picaso/atmsetup.py
@@ -330,7 +330,9 @@ def get_weights(self, molecule):
                     el, num = sep
                 #default isotope
                 if iso_num=='main':
-                    iso_num = list(ele[el].isotopes.keys())[0] 
+                    #select the main isotope off according to that with the highest relative abundance
+                    main_iso = np.argmax([ele[el].isotopes[i].abundance for i in ele[el].isotopes.keys()])
+                    iso_num = list(ele[el].isotopes.keys())[main_iso] 
                 totmass += ele[el].isotopes[iso_num].mass*float(num)
 
             weights[i]=totmass