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tsoc
openmm
Commits
e275bd08
"vscode:/vscode.git/clone" did not exist on "a9ef79c6563afb2da118812a5a4fdaf862e9b341"
Commit
e275bd08
authored
Nov 12, 2019
by
peastman
Browse files
runForClockTime() updates currentStep correctly
parent
6024e7c0
Changes
2
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2 changed files
with
8 additions
and
1 deletion
+8
-1
wrappers/python/simtk/openmm/app/simulation.py
wrappers/python/simtk/openmm/app/simulation.py
+2
-1
wrappers/python/tests/TestSimulation.py
wrappers/python/tests/TestSimulation.py
+6
-0
No files found.
wrappers/python/simtk/openmm/app/simulation.py
View file @
e275bd08
...
...
@@ -196,10 +196,11 @@ class Simulation(object):
while
stepsToGo
>
10
:
self
.
integrator
.
step
(
10
)
# Only take 10 steps at a time, to give Python more chances to respond to a control-c.
stepsToGo
-=
10
self
.
currentStep
+=
10
if
endTime
is
not
None
and
datetime
.
now
()
>=
endTime
:
return
self
.
integrator
.
step
(
stepsToGo
)
self
.
currentStep
+=
nextSteps
self
.
currentStep
+=
stepsToGo
if
anyReport
:
# One or more reporters are ready to generate reports. Organize them into three
# groups: ones that want wrapped positions, ones that want unwrapped positions,
...
...
wrappers/python/tests/TestSimulation.py
View file @
e275bd08
...
...
@@ -146,6 +146,12 @@ class TestSimulation(unittest.TestCase):
self
.
assertTrue
(
endTime
>=
startTime
+
timedelta
(
seconds
=
5
))
self
.
assertTrue
(
endTime
<
startTime
+
timedelta
(
seconds
=
10
))
# Check that the time and step count are consistent.
time
=
simulation
.
context
.
getState
().
getTime
().
value_in_unit
(
picoseconds
)
expectedTime
=
simulation
.
currentStep
*
integrator
.
getStepSize
().
value_in_unit
(
picoseconds
)
self
.
assertAlmostEqual
(
expectedTime
,
time
)
# Load the checkpoint and state and make sure they are both correct.
...
...
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