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tsoc
openmm
Commits
3ea72653
Commit
3ea72653
authored
Sep 30, 2013
by
Robert McGibbon
Browse files
Merge branch 'element'
parents
5bcbbcfb
7a44101f
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wrappers/python/simtk/openmm/app/element.py
wrappers/python/simtk/openmm/app/element.py
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wrappers/python/simtk/openmm/app/element.py
View file @
3ea72653
...
...
@@ -62,7 +62,7 @@ class Element:
if
number
in
Element
.
_elements_by_atomic_number
:
other_element
=
Element
.
_elements_by_atomic_number
[
number
]
if
mass
<
other_element
.
mass
:
# If two "elements" sharethe same atomic number, they're
# If two "elements" share
the same atomic number, they're
# probably hydrogen and deuterium, and we want to choose
# the lighter one to put in the table by atomic_number,
# since it's the "canonical" element.
...
...
@@ -85,9 +85,6 @@ def get_by_symbol(symbol):
s
=
symbol
.
strip
().
upper
()
return
Element
.
_elements_by_symbol
[
s
]
def
get_by_atomic_number
(
atomic_number
):
return
Element
.
_elements_by_atomic_number
[
atomic_number
]
hydrogen
=
Element
(
1
,
"hydrogen"
,
"H"
,
1.007947
*
daltons
)
deuterium
=
Element
(
1
,
"deuterium"
,
"D"
,
2.01355321270
*
daltons
)
...
...
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