Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
3f3bba3f
Unverified
Commit
3f3bba3f
authored
Jul 01, 2023
by
Peter Eastman
Committed by
GitHub
Jul 01, 2023
Browse files
Throw exception when specifying properties without a Platform (#4130)
parent
5e913400
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
5 additions
and
2 deletions
+5
-2
wrappers/python/openmm/app/simulation.py
wrappers/python/openmm/app/simulation.py
+5
-2
No files found.
wrappers/python/openmm/app/simulation.py
View file @
3f3bba3f
...
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-202
0
Stanford University and the Authors.
Portions copyright (c) 2012-202
3
Stanford University and the Authors.
Authors: Peter Eastman
Contributors:
...
...
@@ -73,7 +73,8 @@ class Simulation(object):
If not None, the OpenMM Platform to use
platformProperties : map=None
If not None, a set of platform-specific properties to pass to the
Context's constructor
Context's constructor. This argument may only be used if a specific
Platform is specified.
state : XML file name=None
The name of an XML file containing a serialized State. If not None,
the information stored in state will be transferred to the generated
...
...
@@ -95,6 +96,8 @@ class Simulation(object):
## A list of reporters to invoke during the simulation
self
.
reporters
=
[]
if
platform
is
None
:
if
platformProperties
is
not
None
:
raise
ValueError
(
'Cannot specify platform-specific properties, because the Platform is not specified'
)
## The Context containing the current state of the simulation
self
.
context
=
mm
.
Context
(
self
.
system
,
self
.
integrator
)
elif
platformProperties
is
None
:
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment