Fix PDB writing of TER record

leeping · Jan 3, 2025 · 3572dc8 · 3572dc8
1 parent 345d921
commit 3572dc8
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/geometric/molecule.py b/geometric/molecule.py
@@ -4669,6 +4669,8 @@ def write_pdb(self, **kwargs):
                 if i < (self.na-1) and chainName != chainNames[i+1]:
                     out.append("TER   %5d      %3s %s%4s" % (atomIndex, resName, chainName, resId))
                     atomIndex += 1
+                elif i < (self.na-1) and hasattr(self, 'terminal') and self.terminal[i]:
+                    out.append("TER")
             out.append("TER   %5d      %3s %s%4s" % (atomIndex, resName, chainName, resId))
             if len(self) > 1:
                 out.append("ENDMDL")