From cc899c3f5e877ad0cb1005570730aaf7e49a3b59 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 11 Oct 2023 10:41:20 +0200 Subject: [PATCH] Use Atom.is_surface_site method Jackson's suggestion Co-authored-by: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com> --- rmgpy/molecule/molecule.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index f8193b5afa..fc3bd402a4 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1164,7 +1164,7 @@ def number_of_surface_sites(self): cython.declare(count=cython.int) count = 0 for atom in self.atoms: - if atom.symbol == 'X': + if atom.is_surface_site(): count += 1 return count