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tsoc
openmm
Commits
bc90b216
"vscode:/vscode.git/clone" did not exist on "63f79469b2a2f25dacccafaa085ec2fb47729eb0"
Commit
bc90b216
authored
Mar 19, 2013
by
Peter Eastman
Browse files
Throw exception if an atom type is defined twice
parent
248e8883
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-1
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+4
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
bc90b216
...
@@ -88,7 +88,10 @@ class ForceField(object):
...
@@ -88,7 +88,10 @@ class ForceField(object):
element
=
None
element
=
None
if
'element'
in
type
.
attrib
:
if
'element'
in
type
.
attrib
:
element
=
elem
.
get_by_symbol
(
type
.
attrib
[
'element'
])
element
=
elem
.
get_by_symbol
(
type
.
attrib
[
'element'
])
self
.
_atomTypes
[
type
.
attrib
[
'name'
]]
=
(
type
.
attrib
[
'class'
],
float
(
type
.
attrib
[
'mass'
]),
element
)
name
=
type
.
attrib
[
'name'
]
if
name
in
self
.
_atomTypes
:
raise
ValueError
(
'Found multiple definitions for atom type: '
+
name
)
self
.
_atomTypes
[
name
]
=
(
type
.
attrib
[
'class'
],
float
(
type
.
attrib
[
'mass'
]),
element
)
# Load the residue templates.
# Load the residue templates.
...
...
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