From 4b3dee54f74f74e3662069c69248793998953929 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sat, 23 May 2020 09:26:03 -0700 Subject: [PATCH] Simplify bonded atom counting. Addresses https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429110880 and https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429111421 --- propka/atom.py | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/propka/atom.py b/propka/atom.py index cd399b1..cb1d0ff 100644 --- a/propka/atom.py +++ b/propka/atom.py @@ -114,19 +114,12 @@ class Atom(object): def count_bonded_elements(self, element): """Count number of bonded atoms with same element. - TODO - this function is silly. It should just be the len() of the - array returned by get_bonded_elements() - Args: element: element type for test. Returns: number of bonded atoms. """ - res = 0 - for bonded_atom in self.bonded_atoms: - if element == bonded_atom.element: - res += 1 - return res + return len(self.get_bonded_elements(element)) def get_bonded_elements(self, element): """Get bonded atoms with same element.