f! ts

Author: alongd

arc/checks/ts.py

@@ -32,6 +32,7 @@
 
 logger = get_logger()
 
+MAX_IRC_FRAGMENTS_FOR_CHARGE_SEARCH = 4
 LOWEST_MAJOR_TS_FREQ, HIGHEST_MAJOR_TS_FREQ = settings['LOWEST_MAJOR_TS_FREQ'], settings['HIGHEST_MAJOR_TS_FREQ']
 
 
@@ -612,8 +613,7 @@ def _perceive_irc_fragments(xyz: dict,
         return [mol] if mol is not None else None
 
     # Prefer splits that minimize the total absolute charge (e.g., 0,0 over +1,-1).
-    # Cap at 4 fragments to keep the combinatorial search bounded
-    if n_frags > 4:
+    if n_frags > MAX_IRC_FRAGMENTS_FOR_CHARGE_SEARCH:
         return None
     max_abs_charge = max(2, abs(charge) + 1)
     charge_range = range(-max_abs_charge, max_abs_charge + 1)
@@ -660,6 +660,10 @@ def _match_fragments_to_species(fragments: List['Molecule'],
         return False
     if n == 0:
         return True
+    frag_formulas = sorted(frag.get_formula() for frag in fragments)
+    expected_formulas = sorted(mol.get_formula() for mol in expected_mols)
+    if frag_formulas != expected_formulas:
+        return False
     if n == 1:
         return check_isomorphism(fragments[0], expected_mols[0])
     iso_matrix = [[check_isomorphism(fragments[i], expected_mols[j]) for j in range(n)] for i in range(n)]