From 2f3a3a686f25d038bad078b699ff82cbf0fb4c28 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Thu, 3 Nov 2016 15:08:35 +0100
Subject: [PATCH] Added static Simulation::IsPlatformAvailable method to check
OpenMM platforms.
---
modules/mol/mm/doc/simulation.rst | 14 +++++++++++++-
modules/mol/mm/pymod/export_simulation.cc | 6 +++++-
modules/mol/mm/src/simulation.cc | 18 ++++++++++++++++++
modules/mol/mm/src/simulation.hh | 2 ++
4 files changed, 38 insertions(+), 2 deletions(-)
diff --git a/modules/mol/mm/doc/simulation.rst b/modules/mol/mm/doc/simulation.rst
index 9d20aac61..bbcf1c802 100644
--- a/modules/mol/mm/doc/simulation.rst
+++ b/modules/mol/mm/doc/simulation.rst
@@ -60,7 +60,7 @@ mapped back to the attached structure at any time.
:param filename: Filename
:type filename: :class:`str`
- .. method:: Load(filename)
+ .. staticmethod:: Load(filename)
Loads a dumped simulation from disk. You have to make sure, that the provided
settings are consistent with those from the saved simulation. Undefined
@@ -72,6 +72,18 @@ mapped back to the attached structure at any time.
:type filename: :class:`str`
:type settings: :class:`Settings`
+ .. staticmethod:: IsPlatformAvailable(settings)
+
+ :return: True, if platform defined in *settings* is available. Otherwise,
+ construction of a simulation object will fail with these settings.
+ :rtype: :class:`bool`
+
+ :param settings: Controls the parametrization of this class.
+ Only :attr:`Settings.openmm_plugin_directory`,
+ :attr:`Settings.custom_plugin_directory` and
+ :attr:`Settings.platform` are relevant.
+ :type settings: :class:`Settings`
+
.. method:: ApplyLBFGS([tolerance=1.0,max_iterations=1000])
Run minimization using the Limited-memory Broyden–Fletcher–Goldfarb–Shanno
diff --git a/modules/mol/mm/pymod/export_simulation.cc b/modules/mol/mm/pymod/export_simulation.cc
index a5d3cae34..b4611a680 100644
--- a/modules/mol/mm/pymod/export_simulation.cc
+++ b/modules/mol/mm/pymod/export_simulation.cc
@@ -52,7 +52,11 @@ void export_Simulation()
.def(init<const ost::mol::EntityHandle, const ost::mol::mm::SettingsPtr>())
.def(init<const ost::mol::mm::TopologyPtr,const ost::mol::EntityHandle&,const ost::mol::mm::SettingsPtr>())
.def("Save",&ost::mol::mm::Simulation::Save,(arg("filename")))
- .def("Load",&ost::mol::mm::Simulation::Load,(arg("filename"))).staticmethod("Load")
+ .def("Load",&ost::mol::mm::Simulation::Load,(arg("filename")))
+ .staticmethod("Load")
+ .def("IsPlatformAvailable",&ost::mol::mm::Simulation::IsPlatformAvailable,
+ (arg("settings")))
+ .staticmethod("IsPlatformAvailable")
.def("Steps",&ost::mol::mm::Simulation::Steps,(arg("steps")))
.def("GetPositions",&ost::mol::mm::Simulation::GetPositions,(arg("enforce_periodic_box")=false, arg("in_angstrom")=true))
.def("GetVelocities",&ost::mol::mm::Simulation::GetVelocities)
diff --git a/modules/mol/mm/src/simulation.cc b/modules/mol/mm/src/simulation.cc
index f869d54df..8288f1a5e 100644
--- a/modules/mol/mm/src/simulation.cc
+++ b/modules/mol/mm/src/simulation.cc
@@ -267,6 +267,24 @@ SimulationPtr Simulation::Load(const String& filename, SettingsPtr settings){
}
+bool Simulation::IsPlatformAvailable(const SettingsPtr settings) {
+ // load settings-dependent plugin directories
+ EnsurePluginsLoaded(settings->openmm_plugin_directory);
+ EnsurePluginsLoaded(settings->custom_plugin_directory);
+ // check if OpenMM platform exists by checking all (this is fast..)
+ const Platform platform_id = settings->platform;
+ for (int i = 0; i < OpenMM::Platform::getNumPlatforms(); ++i) {
+ OpenMM::Platform& platform = OpenMM::Platform::getPlatform(i);
+ if ( (platform_id == Reference && platform.getName() == "Reference")
+ || (platform_id == OpenCL && platform.getName() == "OpenCL")
+ || (platform_id == CUDA && platform.getName() == "CUDA")
+ || (platform_id == CPU && platform.getName() == "CPU")) {
+ return true;
+ }
+ }
+ return false;
+}
+
void Simulation::EnsurePluginsLoaded(const String& plugin_path) {
// note: this is guaranteed to be constructed on first use only
static std::set<String> already_loaded;
diff --git a/modules/mol/mm/src/simulation.hh b/modules/mol/mm/src/simulation.hh
index 4b9a8f8aa..52aaaa001 100644
--- a/modules/mol/mm/src/simulation.hh
+++ b/modules/mol/mm/src/simulation.hh
@@ -67,6 +67,8 @@ public:
static SimulationPtr Load(const String& filename, SettingsPtr settings);
+ static bool IsPlatformAvailable(const SettingsPtr settings);
+
ost::mol::EntityHandle GetEntity() { return ent_; }
geom::Vec3List GetPositions(bool enforce_periodic_box = false, bool in_angstrom = true);
--
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