allow to set platform specific properties e.g. to control the number

of threads in the cpu platform

modules/mol/mm/examples/gb_example_writing_trajectory.py

@@ -10,6 +10,7 @@ settings.forcefield = LoadCHARMMForcefield()
 settings.nonbonded_cutoff = 8.0
 settings.nonbonded_method = NonbondedMethod.CutoffNonPeriodic
 settings.platform = Platform.CPU
+settings.cpu_properties["CpuThreads"] = "2"
 
 sim = Simulation(prot,settings)
 

modules/mol/mm/pymod/export_settings.cc

@@ -19,6 +19,7 @@
 #include <boost/python.hpp>
 #include <ost/mol/mm/settings.hh>
 #include <OpenMM.h> //for definition of Integrator
+#include <boost/python/suite/indexing/map_indexing_suite.hpp>
 
 using namespace boost::python;
 
@@ -75,6 +76,10 @@ void export_Settings()
     .def_readwrite("forcefield",&ost::mol::mm::Settings::forcefield)
     .def_readwrite("termini_exceptions",&ost::mol::mm::Settings::termini_exceptions)
     .def_readwrite("platform",&ost::mol::mm::Settings::platform)
+    .def_readwrite("reference_properties",&ost::mol::mm::Settings::reference_properties)
+    .def_readwrite("cpu_properties",&ost::mol::mm::Settings::cpu_properties)
+    .def_readwrite("cuda_properties",&ost::mol::mm::Settings::cuda_properties)
+    .def_readwrite("opencl_properties",&ost::mol::mm::Settings::opencl_properties)
     .def_readwrite("add_thermostat",&ost::mol::mm::Settings::add_thermostat)
     .def_readwrite("thermostat_temperature",&ost::mol::mm::Settings::thermostat_temperature)
     .def_readwrite("thermostat_collision_frequency",&ost::mol::mm::Settings::thermostat_collision_frequency)
@@ -93,6 +98,10 @@ void export_Settings()
 
   ;
 
+  class_<ost::mol::mm::PropertyMap>("PropertyMap", no_init)
+    .def(map_indexing_suite<ost::mol::mm::PropertyMap>()) 
+  ;
+
   boost::python::register_ptr_to_python<ost::mol::mm::SettingsPtr>();
   boost::python::register_ptr_to_python<ost::mol::mm::TerminiExceptionsPtr>();
 

modules/mol/mm/src/settings.hh

@@ -64,6 +64,8 @@ private:
 
 };
 
+typedef std::map<String,String> PropertyMap;
+
 struct Settings{
 
   Settings(): add_bonds(true),
@@ -92,6 +94,10 @@ struct Settings{
                               //to assign a forcefield
                 termini_exceptions(new TerminiExceptions),
                 platform(Reference),
+                reference_properties(),
+                cpu_properties(),
+                opencl_properties(),
+                cuda_properties(),
                 add_thermostat(false),
                 thermostat_temperature(std::numeric_limits<Real>::quiet_NaN()),
                 thermostat_collision_frequency(std::numeric_limits<Real>::quiet_NaN()),
@@ -142,6 +148,10 @@ struct Settings{
   ForcefieldPtr forcefield;
   TerminiExceptionsPtr termini_exceptions;
   Platform platform;
+  PropertyMap reference_properties;
+  PropertyMap cpu_properties;
+  PropertyMap opencl_properties;
+  PropertyMap cuda_properties;
   bool add_thermostat;
   Real thermostat_temperature;
   Real thermostat_collision_frequency;

modules/mol/mm/src/simulation.cc

@@ -267,22 +267,39 @@ void Simulation::Init(const TopologyPtr top,
 
   OpenMM::Platform::loadPluginsFromDirectory (settings->openmm_plugin_directory);
   OpenMM::Platform* platform;
+  std::map<String,String> context_properties;
 
   switch(settings->platform){
     case Reference:{
       platform = &OpenMM::Platform::getPlatformByName("Reference");
+      for(PropertyMap::iterator i = settings->opencl_properties.begin();
+          i != settings->opencl_properties.end(); ++i){
+        context_properties[i->first] = i->second;
+      }
       break;
     }
     case OpenCL:{
       platform = &OpenMM::Platform::getPlatformByName("OpenCL");
+      for(PropertyMap::iterator i = settings->opencl_properties.begin();
+          i != settings->opencl_properties.end(); ++i){
+        context_properties[i->first] = i->second;
+      }
       break;
     }
     case CUDA:{
       platform = &OpenMM::Platform::getPlatformByName("CUDA");
+      for(PropertyMap::iterator i = settings->cuda_properties.begin();
+          i != settings->cuda_properties.end(); ++i){
+        context_properties[i->first] = i->second;
+      }
       break;
     }
     case CPU:{
       platform = &OpenMM::Platform::getPlatformByName("CPU");
+      for(PropertyMap::iterator i = settings->cpu_properties.begin();
+          i != settings->cpu_properties.end(); ++i){
+        context_properties[i->first] = i->second;
+      }
       break;
     }
     default:{
@@ -290,7 +307,7 @@ void Simulation::Init(const TopologyPtr top,
     }
   }
 
-  context_ = ContextPtr(new OpenMM::Context(*system_,*integrator_,*platform));
+  context_ = ContextPtr(new OpenMM::Context(*system_,*integrator_,*platform,context_properties));
 
   ost::mol::AtomHandleList atom_list = ent_.GetAtomList();
   std::vector<OpenMM::Vec3> positions;