Added a version of Platform::getPlatform() that looks up platforms by name. ...

Added a version of Platform::getPlatform() that looks up platforms by name.  Added a Context constructor that allows platform-specific properties to be specified.

olla/include/openmm/Platform.h

@@ -119,8 +119,11 @@ public:
     /**
      * This is called whenever a new Context is created.  It gives the Platform a chance to initialize
      * the context and store platform-specific data in it.
+     *
+     * @param context    the newly created context
+     * @param properties a set of values for platform-specific properties.  Keys are the property names.
      */
-    virtual void contextCreated(ContextImpl& context) const;
+    virtual void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
     /**
      * This is called whenever a Context is deleted.  It gives the Platform a chance to clean up
      * any platform-specific data that was stored in it.
@@ -168,6 +171,11 @@ public:
      * Get a registered Platform by index.
      */
     static Platform& getPlatform(int index);
+    /**
+     * Get the registered Platform with a particular name.  If no Platform with that name has been
+     * registered, this throws an exception.
+     */
+    static Platform& getPlatform(const std::string& name);
     /**
      * Find a Platform which can be used to perform a calculation.
      * 

olla/src/Platform.cpp

@@ -91,7 +91,7 @@ void Platform::setPropertyDefaultValue(const string& property, const string& val
     defaultProperties[property] = value;
 }
 
-void Platform::contextCreated(ContextImpl& context) const {
+void Platform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
 }
 
 void Platform::contextDestroyed(ContextImpl& context) const {
@@ -131,6 +131,13 @@ Platform& Platform::getPlatform(int index) {
     return *getPlatforms()[index];
 }
 
+Platform& Platform::getPlatform(const string& name) {
+    for (int i = 0; i < getNumPlatforms(); i++)
+        if (getPlatform(i).getName() == name)
+            return getPlatform(i);
+    throw OpenMMException("There is no registered Platform called \""+name+"\"");
+}
+
 Platform& Platform::findPlatform(const vector<string>& kernelNames) {
     Platform* best = 0;
     vector<Platform*>& platforms = getPlatforms();

openmmapi/include/openmm/Context.h

@@ -35,6 +35,7 @@
 #include "Integrator.h"
 #include "State.h"
 #include "System.h"
+#include <map>
 #include <string>
 #include <vector>
 #include "internal/windowsExport.h"
@@ -79,6 +80,16 @@ public:
      * @param platform    the Platform to use for calculations
      */
     Context(System& system, Integrator& integrator, Platform& platform);
+    /**
+     * Construct a new Context in which to run a simulation, explicitly specifying what Platform should be used
+     * to perform calculations and the values of platform-specific properties.
+     *
+     * @param system      the System which will be simulated
+     * @param integrator  the Integrator which will be used to simulate the System
+     * @param platform    the Platform to use for calculations
+     * @param properties  a set of values for platform-specific properties.  Keys are the property names.
+     */
+    Context(System& system, Integrator& integrator, Platform& platform, const std::map<std::string, std::string>& properties);
     ~Context();
     /**
      * Get System being simulated in this context.
@@ -155,6 +166,7 @@ public:
 private:
     friend class Platform;
     ContextImpl* impl;
+    std::map<std::string, std::string> properties;
 };
 
 } // namespace OpenMM

openmmapi/include/openmm/internal/ContextImpl.h

@@ -54,7 +54,7 @@ public:
     /**
      * Create an ContextImpl for a Context;
      */
-    ContextImpl(Context& owner, System& system, Integrator& integrator, Platform* platform);
+    ContextImpl(Context& owner, System& system, Integrator& integrator, Platform* platform, const std::map<std::string, std::string>& properties);
     ~ContextImpl();
     /**
      * Get the Context for which this is the implementation.

openmmapi/src/Context.cpp

@@ -36,12 +36,16 @@
 using namespace OpenMM;
 using namespace std;
 
-Context::Context(System& system, Integrator& integrator) {
-    impl = new ContextImpl(*this, system, integrator, 0);
+Context::Context(System& system, Integrator& integrator) : properties(map<string, string>()) {
+    impl = new ContextImpl(*this, system, integrator, 0, properties);
 }
 
-Context::Context(System& system, Integrator& integrator, Platform& platform) {
-    impl = new ContextImpl(*this, system, integrator, &platform);
+Context::Context(System& system, Integrator& integrator, Platform& platform) : properties(map<string, string>()) {
+    impl = new ContextImpl(*this, system, integrator, &platform, properties);
+}
+
+Context::Context(System& system, Integrator& integrator, Platform& platform, const map<string, string>& properties) : properties(properties) {
+    impl = new ContextImpl(*this, system, integrator, &platform, properties);
 }
 
 Context::~Context() {
@@ -121,5 +125,5 @@ void Context::reinitialize() {
     Integrator& integrator = impl->getIntegrator();
     Platform& platform = impl->getPlatform();
     delete impl;
-    impl = new ContextImpl(*this, system, integrator, &platform);
+    impl = new ContextImpl(*this, system, integrator, &platform, properties);
 }

openmmapi/src/ContextImpl.cpp

@@ -44,7 +44,7 @@ using std::map;
 using std::vector;
 using std::string;
 
-ContextImpl::ContextImpl(Context& owner, System& system, Integrator& integrator, Platform* platform) :
+ContextImpl::ContextImpl(Context& owner, System& system, Integrator& integrator, Platform* platform, const map<string, string>& properties) :
          owner(owner), system(system), integrator(integrator), platform(platform), platformData(NULL) {
     vector<string> kernelNames;
     kernelNames.push_back(CalcKineticEnergyKernel::Name());
@@ -63,7 +63,7 @@ ContextImpl::ContextImpl(Context& owner, System& system, Integrator& integrator,
         this->platform = platform = &Platform::findPlatform(kernelNames);
     else if (!platform->supportsKernels(kernelNames))
         throw OpenMMException("Specified a Platform for a Context which does not support all required kernels");
-    platform->contextCreated(*this);
+    platform->contextCreated(*this, properties);
     initializeForcesKernel = platform->createKernel(CalcForcesAndEnergyKernel::Name(), *this);
     dynamic_cast<CalcForcesAndEnergyKernel&>(initializeForcesKernel.getImpl()).initialize(system);
     kineticEnergyKernel = platform->createKernel(CalcKineticEnergyKernel::Name(), *this);

platforms/cuda/include/CudaPlatform.h

@@ -51,7 +51,7 @@ public:
     bool supportsDoublePrecision() const;
     const std::string& getPropertyValue(const Context& context, const std::string& property) const;
     void setPropertyValue(Context& context, const std::string& property, const std::string& value) const;
-    void contextCreated(ContextImpl& context) const;
+    void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
     void contextDestroyed(ContextImpl& context) const;
     /**
      * This is the name of the parameter for selecting which CUDA device to use.

platforms/cuda/src/CudaPlatform.cpp

@@ -88,13 +88,16 @@ const string& CudaPlatform::getPropertyValue(const Context& context, const strin
 void CudaPlatform::setPropertyValue(Context& context, const string& property, const string& value) const {
 }
 
-void CudaPlatform::contextCreated(ContextImpl& context) const {
+void CudaPlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
     unsigned int device = 0;
-    const string& devicePropValue = getPropertyDefaultValue(CudaDevice());
+    const string& devicePropValue = (properties.find(CudaDevice()) == properties.end() ?
+            getPropertyDefaultValue(CudaDevice()) : properties.find(CudaDevice())->second);
     if (devicePropValue.length() > 0)
         stringstream(devicePropValue) >> device;
     int numParticles = context.getSystem().getNumParticles();
-    _gpuContext* gpu = (_gpuContext*) gpuInit(numParticles, device, getPropertyDefaultValue(CudaUseBlockingSync()) == "true");
+    const string& blockingSync = (properties.find(CudaUseBlockingSync()) == properties.end() ?
+            getPropertyDefaultValue(CudaUseBlockingSync()) : properties.find(CudaUseBlockingSync())->second);
+    _gpuContext* gpu = (_gpuContext*) gpuInit(numParticles, device, blockingSync == "true");
     context.setPlatformData(new PlatformData(gpu));
 }
 

platforms/opencl/include/OpenCLPlatform.h

@@ -53,7 +53,7 @@ public:
     bool supportsDoublePrecision() const;
     const std::string& getPropertyValue(const Context& context, const std::string& property) const;
     void setPropertyValue(Context& context, const std::string& property, const std::string& value) const;
-    void contextCreated(ContextImpl& context) const;
+    void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
     void contextDestroyed(ContextImpl& context) const;
     /**
      * This is the name of the parameter for selecting which OpenCL device to use.

platforms/opencl/src/OpenCLPlatform.cpp

@@ -84,9 +84,10 @@ const string& OpenCLPlatform::getPropertyValue(const Context& context, const str
 void OpenCLPlatform::setPropertyValue(Context& context, const string& property, const string& value) const {
 }
 
-void OpenCLPlatform::contextCreated(ContextImpl& context) const {
+void OpenCLPlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
     unsigned int deviceIndex = -1;
-    const string& devicePropValue = getPropertyDefaultValue(OpenCLDeviceIndex());
+    const string& devicePropValue = (properties.find(OpenCLDeviceIndex()) == properties.end() ?
+            getPropertyDefaultValue(OpenCLDeviceIndex()) : properties.find(OpenCLDeviceIndex())->second);
     if (devicePropValue.length() > 0)
         stringstream(devicePropValue) >> deviceIndex;
     int numParticles = context.getSystem().getNumParticles();

platforms/reference/include/ReferencePlatform.h

@@ -53,7 +53,7 @@ public:
         return 1;
     }
     bool supportsDoublePrecision() const;
-    void contextCreated(ContextImpl& context) const;
+    void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
     void contextDestroyed(ContextImpl& context) const;
 };
 

platforms/reference/src/ReferencePlatform.cpp

@@ -36,6 +36,7 @@
 #include "SimTKUtilities/SimTKOpenMMRealType.h"
 
 using namespace OpenMM;
+using namespace std;
 
 ReferencePlatform::ReferencePlatform() {
     ReferenceKernelFactory* factory = new ReferenceKernelFactory();
@@ -66,7 +67,7 @@ bool ReferencePlatform::supportsDoublePrecision() const {
     return (sizeof(RealOpenMM) >= sizeof(double));
 }
 
-void ReferencePlatform::contextCreated(ContextImpl& context) const {
+void ReferencePlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
     context.setPlatformData(new PlatformData(context.getSystem().getNumParticles()));
 }