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Simplify bonded atom counting.

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Addresses https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429110880
and https://github.com/jensengroup/propka-3.1/pull/33#discussion_r429111421
This commit is contained in:
Nathan Baker
2020-05-23 09:26:03 -07:00
parent 66e3e552c9
commit 4b3dee54f7
1 changed files with 1 additions and 8 deletions
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9
propka/atom.py
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@@ -114,19 +114,12 @@ class Atom(object):
def count_bonded_elements(self, element): def count_bonded_elements(self, element):
"""Count number of bonded atoms with same 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: Args:
element: element type for test. element: element type for test.
Returns: Returns:
number of bonded atoms. number of bonded atoms.
""" """
res = 0 return len(self.get_bonded_elements(element))
for bonded_atom in self.bonded_atoms:
if element == bonded_atom.element:
res += 1
return res
def get_bonded_elements(self, element): def get_bonded_elements(self, element):
"""Get bonded atoms with same element. """Get bonded atoms with same element.