Merge pull request #195 from stefdoerr/fix_added_atom_elements

Fix elements of created atoms
Electrostatics · Jun 9, 2021 · 9b71590 · 9b71590
2 parents 5f809c4 + f605087
commit 9b71590
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/pdb2pqr/aa.py b/pdb2pqr/aa.py
@@ -945,6 +945,7 @@ def create_atom(self, atomname, newcoords):
         newatom.y = newcoords[1]
         newatom.z = newcoords[2]
         newatom.name = atomname
+        newatom.element = atomname[0]
         newatom.occupancy = 1.00
         newatom.temp_factor = 0.00
         newatom.added = 1
@@ -1030,6 +1031,7 @@ def create_atom(self, atomname, newcoords):
         newatom.y = newcoords[1]
         newatom.z = newcoords[2]
         newatom.name = atomname
+        newatom.element = atomname[0]
         newatom.occupancy = 1.00
         newatom.temp_factor = 0.00
         newatom.added = 1