Added the maximumFusedRings species constraint

ReactionMechanismGenerator · Feb 24, 2024 · 7968f19 · 7968f19
1 parent c732708
commit 7968f19
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diff --git a/rmgpy/constraints.py b/rmgpy/constraints.py
@@ -141,4 +141,9 @@ def fails_species_constraints(species):
         if struct.get_singlet_carbene_count() > 0 and struct.get_radical_count() > max_carbene_radicals:
             return True
 
+    max_fused_rings = species_constraints.get('maximumFusedRings', -1)
+    if max_fused_rings != -1 and struct.is_cyclic():
+        if struct.get_ring_count_in_largest_fused_ring_system() > max_fused_rings:
+            return True
+
     return False
diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py
@@ -1379,6 +1379,7 @@ def generated_species_constraints(**kwargs):
         'maximumRadicalElectrons',
         'maximumSingletCarbenes',
         'maximumCarbeneRadicals',
+        'maximumFusedRings',
         'allowSingletO2',
         'speciesCuttingThreshold',
     ]