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tsoc
openmm
Commits
e82796f6
Commit
e82796f6
authored
Jan 26, 2016
by
Jason Swails
Browse files
Fix calling createSystem with unitless hydrogenMass
parent
544581cd
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-3
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+5
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
e82796f6
...
...
@@ -28,8 +28,8 @@ DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR
OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE
USE OR OTHER DEALINGS IN THE SOFTWARE.
"""
from
__future__
import
absolute_import
from
__future__
import
print_function
from
__future__
import
absolute_import
,
print_function
__author__
=
"Peter Eastman"
__version__
=
"1.0"
...
...
@@ -812,9 +812,11 @@ class ForceField(object):
mass
=
self
.
_atomTypes
[
typename
].
mass
sys
.
addParticle
(
mass
)
# Adjust hydro
t
en masses if requested.
# Adjust hydro
g
en masses if requested.
if
hydrogenMass
is
not
None
:
if
not
unit
.
is_quantity
(
hydrogenMass
):
hydrogenMass
*=
unit
.
dalton
for
atom1
,
atom2
in
topology
.
bonds
():
if
atom1
.
element
==
elem
.
hydrogen
:
(
atom1
,
atom2
)
=
(
atom2
,
atom1
)
...
...
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