From 5f3efd5aa49a76cea878e554e301da0fcbd6d806 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Thu, 3 Nov 2016 15:48:37 +0100
Subject: [PATCH] Use new ost.mol.mm functionality to check for CPU platform.
---
modelling/pymod/_pipeline.py | 17 ++++++++---------
1 file changed, 8 insertions(+), 9 deletions(-)
diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py
index f7c3e2ec..9871d1a5 100644
--- a/modelling/pymod/_pipeline.py
+++ b/modelling/pymod/_pipeline.py
@@ -121,23 +121,22 @@ def _SetupMmSimulation(model, force_fields):
if lig_ent.residue_count > 0:
_AddLigands(ent, top, lig_ent, settings, force_fields)
- # finally set up the simulation
- try:
- # use fast CPU platform by default
- # NOTE: settings.platform only relevant for mm.Simulation!
- settings.platform = mm.Platform.CPU
+ # use fast CPU platform by default
+ # NOTE: settings.platform only relevant for mm.Simulation!
+ settings.platform = mm.Platform.CPU
+ if mm.Simulation.IsPlatformAvailable(settings):
num_cpu_threads = os.getenv('PM3_OPENMM_CPU_THREADS')
if num_cpu_threads is None:
settings.cpu_properties["CpuThreads"] = "1"
else:
settings.cpu_properties["CpuThreads"] = num_cpu_threads
- sim = mm.Simulation(top, ent, settings)
- except RuntimeError as ex:
- ost.LogWarning("OpenMM failed to initialize with error: %s" % str(ex))
+ else:
# switch to "mm.Platform.Reference" as fallback
settings.platform = mm.Platform.Reference
- sim = mm.Simulation(top, ent, settings)
ost.LogWarning("Switched to slower reference platform of OpenMM!")
+ # finally set up the simulation
+ sim = mm.Simulation(top, ent, settings)
+
return sim
def _GetSimEntity(sim):
--
GitLab