API changes to support variable time step integrators

olla/include/openmm/kernels.h

@@ -77,6 +77,37 @@ public:
     virtual void execute(OpenMMContextImpl& context) = 0;
 };
 
+/**
+ * This kernel is invoked to get or set the current time.
+ */
+class UpdateTimeKernel : public KernelImpl {
+public:
+    static std::string Name() {
+        return "UpdateTime";
+    }
+    UpdateTimeKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    virtual void initialize(const System& system) = 0;
+    /**
+     * Get the current time (in picoseconds).
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    virtual double getTime(const OpenMMContextImpl& context) const = 0;
+    /**
+     * Set the current time (in picoseconds).
+     *
+     * @param context    the context in which to execute this kernel
+     * @param time       the time
+     */
+    virtual void setTime(OpenMMContextImpl& context, double time) = 0;
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

openmmapi/include/openmm/Integrator.h

@@ -55,13 +55,15 @@ public:
     virtual ~Integrator() {
     }
     /**
-     * Get the size of each time step, in picoseconds.
+     * Get the size of each time step, in picoseconds.  If this integrator uses variable time steps,
+     * this is the initial step size that will be attempted for the next step.
      */
     double getStepSize() const {
         return stepSize;
     }
     /**
-     * Set the size of each time step, in picoseconds.
+     * Set the size of each time step, in picoseconds.  If this integrator uses variable time steps,
+     * this is the initial step size that will be attempted for the next step.
      */
     void setStepSize(double size) {
         stepSize = size;

openmmapi/include/openmm/OpenMMContext.h

@@ -111,10 +111,6 @@ public:
      * should be a union of DataType values, e.g. (State::Positions | State::Velocities).
      */
     State getState(int types) const;
-    /**
-     * Get the current time of the simulation (in picoseconds).
-     */
-    double getTime();
     /**
      * Set the current time of the simulation (in picoseconds).
      */

openmmapi/include/openmm/internal/OpenMMContextImpl.h

@@ -102,15 +102,11 @@ public:
     /**
      * Get the current time (in picoseconds).
      */
-    double getTime() const {
-        return time;
-    }
+    double getTime() const;
     /**
      * Set the current time (in picoseconds).
      */
-    void setTime(double t) {
-        time = t;
-    }
+    void setTime(double t);
     /**
      * Get the value of an adjustable parameter.  If there is no parameter with the specified name, this
      * throws an exception.
@@ -158,11 +154,10 @@ private:
     System& system;
     Integrator& integrator;
     std::vector<ForceImpl*> forceImpls;
-    double time;
     std::map<std::string, double> parameters;
     Platform* platform;
     Stream positions, velocities, forces;
-    Kernel initializeForcesKernel, kineticEnergyKernel;
+    Kernel initializeForcesKernel, kineticEnergyKernel, updateTimeKernel;
     void* platformData;
 };
 

openmmapi/src/OpenMMContext.cpp

@@ -92,10 +92,6 @@ State OpenMMContext::getState(int types) const {
     return state;
 }
 
-double OpenMMContext::getTime() {
-    return impl->getTime();
-}
-
 void OpenMMContext::setTime(double time) {
     impl->setTime(time);
 }

openmmapi/src/OpenMMContextImpl.cpp

@@ -47,12 +47,12 @@ using std::string;
 OpenMMContextImpl::OpenMMContextImpl(OpenMMContext& owner, System& system, Integrator& integrator, Platform* platform) :
 				owner(owner), system(system), 
 				integrator(integrator), platform(platform), 
-				platformData(NULL),
-				time(0)
+				platformData(NULL)
 {
     vector<string> kernelNames;
     kernelNames.push_back(CalcKineticEnergyKernel::Name());
     kernelNames.push_back(InitializeForcesKernel::Name());
+    kernelNames.push_back(UpdateTimeKernel::Name());
     for (int i = 0; i < system.getNumForces(); ++i) {
         forceImpls.push_back(system.getForce(i).createImpl());
         map<string, double> forceParameters = forceImpls[forceImpls.size()-1]->getDefaultParameters();
@@ -71,6 +71,8 @@ OpenMMContextImpl::OpenMMContextImpl(OpenMMContext& owner, System& system, Integ
     dynamic_cast<InitializeForcesKernel&>(initializeForcesKernel.getImpl()).initialize(system);
     kineticEnergyKernel = platform->createKernel(CalcKineticEnergyKernel::Name(), *this);
     dynamic_cast<CalcKineticEnergyKernel&>(kineticEnergyKernel.getImpl()).initialize(system);
+    updateTimeKernel = platform->createKernel(UpdateTimeKernel::Name(), *this);
+    dynamic_cast<UpdateTimeKernel&>(updateTimeKernel.getImpl()).initialize(system);
     for (size_t i = 0; i < forceImpls.size(); ++i)
         forceImpls[i]->initialize(*this);
     integrator.initialize(*this);
@@ -87,6 +89,14 @@ OpenMMContextImpl::~OpenMMContextImpl() {
     platform->contextDestroyed(*this);
 }
 
+double OpenMMContextImpl::getTime() const {
+    return dynamic_cast<const UpdateTimeKernel&>(updateTimeKernel.getImpl()).getTime(*this);
+}
+
+void OpenMMContextImpl::setTime(double t) {
+    dynamic_cast<UpdateTimeKernel&>(updateTimeKernel.getImpl()).setTime(*this, t);
+}
+
 double OpenMMContextImpl::getParameter(std::string name) {
     if (parameters.find(name) == parameters.end())
         throw OpenMMException("Called getParameter() with invalid parameter name");

platforms/brook/src/BrookKernelFactory.cpp

@@ -26,6 +26,7 @@
 
 #include "BrookKernelFactory.h"
 #include "BrookInitializeForcesKernel.h"
+#include "BrookUpdateTimeKernel.h"
 #include "BrookCalcHarmonicBondForceKernel.h"
 #include "BrookCalcHarmonicAngleForceKernel.h"
 #include "BrookCalcPeriodicTorsionForceKernel.h"
@@ -57,6 +58,12 @@ KernelImpl* BrookKernelFactory::createKernelImpl( std::string name, const Platfo
 
       return new BrookInitializeForcesKernel( name, platform, openMMBrookInterface, context.getSystem() );
 
+   // update time
+
+	} else if( name == UpdateTimeKernel::Name() ){
+
+      return new BrookUpdateTimeKernel( name, platform, openMMBrookInterface );
+
    // harmonic bonds
 
 	} else if( name == CalcHarmonicBondForceKernel::Name() ){

platforms/brook/src/BrookPlatform.cpp

@@ -281,6 +281,7 @@ void BrookPlatform::_initializeKernelFactory( void ){
    BrookKernelFactory* factory = new BrookKernelFactory();
 
    registerKernelFactory( InitializeForcesKernel::Name(),         factory );
+   registerKernelFactory( UpdateTimeKernel::Name(),               factory );
    registerKernelFactory( CalcHarmonicBondForceKernel::Name(),    factory );
    registerKernelFactory( CalcHarmonicAngleForceKernel::Name(),   factory );
    registerKernelFactory( CalcPeriodicTorsionForceKernel::Name(), factory );

platforms/brook/src/BrookUpdateTimeKernel.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * 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) 2009 Stanford University and the Authors.           *
+ * Authors: Mark Friedrichs, Mike Houston, Peter Eastman                      *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program is free software: you can redistribute it and/or modify       *
+ * it under the terms of the GNU Lesser General Public License as published   *
+ * by the Free Software Foundation, either version 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program is distributed in the hope that it will be useful,            *
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
+ * GNU Lesser General Public License for more details.                        *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public License   *
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include "openmm/OpenMMException.h"
+#include <sstream>
+
+#include "BrookUpdateTimeKernel.h"
+
+using namespace OpenMM;
+using namespace std;
+
+/**
+ * BrookUpdateTimeKernel constructor
+ *
+ * @param name                      kernel name
+ * @param platform                  platform
+ * @param openMMBrookInterface      OpenMMBrookInterface reference
+ *
+ */
+
+BrookUpdateTimeKernel::BrookUpdateTimeKernel( std::string name, const Platform& platform, OpenMMBrookInterface& openMMBrookInterface ) :
+                     UpdateTimeKernel( name, platform ), _openMMBrookInterface(openMMBrookInterface){
+
+// ---------------------------------------------------------------------------------------
+
+   // static const std::string methodName      = "BrookUpdateTimeKernel::BrookUpdateTimeKernel";
+
+// ---------------------------------------------------------------------------------------
+
+   _log                                     = NULL;
+
+   const BrookPlatform& brookPlatform       = dynamic_cast<const BrookPlatform&> (platform);
+   if( brookPlatform.getLog() != NULL ){
+      setLog( brookPlatform.getLog() );
+   }
+
+}
+
+/**
+ * BrookInitializeForcesKernel destructor
+ *
+ */
+
+BrookUpdateTimeKernel::~BrookUpdateTimeKernel( ){
+
+// ---------------------------------------------------------------------------------------
+
+   // static const std::string methodName      = "BrookUpdateTimeKernel::~BrookUpdateTimeKernel";
+
+// ---------------------------------------------------------------------------------------
+}
+
+/**
+ * Get log file reference
+ *
+ * @return  log file reference
+ *
+ */
+
+FILE* BrookUpdateTimeKernel::getLog( void ) const {
+   return _log;
+}
+
+/**
+ * Set log file reference
+ *
+ * @param  log file reference
+ *
+ * @return  DefaultReturnValue
+ *
+ */
+
+int BrookUpdateTimeKernel::setLog( FILE* log ){
+   _log = log;
+   return BrookCommon::DefaultReturnValue;
+}
+
+/**
+ * Initialize
+ *
+ * @param  system System reference
+ *
+ * @return  DefaultReturnValue
+ *
+ */
+
+void BrookUpdateTimeKernel::initialize( const System& system ){
+
+// ---------------------------------------------------------------------------------------
+
+   //static const std::string methodName      = "BrookUpdateTimeKernel::initialize";
+
+// ---------------------------------------------------------------------------------------
+
+    //FILE* log                 = getLog();
+
+}
+
+/**
+* Get the current time (in picoseconds).
+*
+* @param context    the context in which to execute this kernel
+*/
+
+double BrookUpdateTimeKernel::getTime(const OpenMMContextImpl& context) const {
+    return _openMMBrookInterface.getTime();
+}
+
+/**
+* Set the current time (in picoseconds).
+*
+* @param context    the context in which to execute this kernel
+* @param time       the time
+*/
+
+void BrookUpdateTimeKernel::setTime(OpenMMContextImpl& context, double time) {
+    _openMMBrookInterface.setTime(time);
+}

platforms/brook/src/BrookUpdateTimeKernel.h

+#ifndef OPENMM_BROOK_UPDATE_TIME_KERNEL_H_
+#define OPENMM_BROOK_UPDATE_TIME_KERNEL_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * 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) 2009 Stanford University and the Authors.           *
+ * Authors: Mark Friedrichs, Mike Houston, Peter Eastman                      *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program is free software: you can redistribute it and/or modify       *
+ * it under the terms of the GNU Lesser General Public License as published   *
+ * by the Free Software Foundation, either version 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program is distributed in the hope that it will be useful,            *
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
+ * GNU Lesser General Public License for more details.                        *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public License   *
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include "openmm/kernels.h"
+#include "OpenMMBrookInterface.h"
+
+namespace OpenMM {
+
+/**
+ * This kernel initializes the forces
+ */
+class BrookUpdateTimeKernel : public UpdateTimeKernel {
+
+   public:
+
+      BrookUpdateTimeKernel( std::string name, const Platform& platform, OpenMMBrookInterface& openMMBrookInterface );
+
+      ~BrookUpdateTimeKernel();
+
+      /**
+       * Initialize the kernel
+       *
+       * @param system     the System this kernel will be applied to
+       */
+
+      void initialize( const System& system );
+
+      /**
+       * Get the current time (in picoseconds).
+       *
+       * @param context    the context in which to execute this kernel
+       */
+
+      double getTime(const OpenMMContextImpl& context) const;
+
+      /**
+       * Set the current time (in picoseconds).
+       *
+       * @param context    the context in which to execute this kernel
+       * @param time       the time
+       */
+
+      void setTime(OpenMMContextImpl& context, double time);
+
+
+      /**
+       * Set log file reference
+       *
+       * @param  log file reference
+       *
+       * @return DefaultReturnValue
+       *
+       */
+
+      int setLog( FILE* log );
+
+      /*
+       * Get contents of object
+       *
+       * @param level of dump
+       *
+       * @return string containing contents
+       *
+       * */
+
+      std::string getContents( int level ) const;
+
+      /**
+       * Get log file reference
+       *
+       * @return  log file reference
+       *
+       */
+
+      FILE* getLog( void ) const;
+
+   private:
+
+      // log file reference
+
+      FILE* _log;
+
+      // interface
+
+      OpenMMBrookInterface& _openMMBrookInterface;
+
+};
+
+} // namespace OpenMM
+
+#endif /* OPENMM_BROOK_UPDATE_TIME_KERNEL_H_ */
+

platforms/brook/src/OpenMMBrookInterface.cpp

@@ -64,6 +64,7 @@ OpenMMBrookInterface::OpenMMBrookInterface( int streamWidth, int duplicationFact
 
    _log                                     = NULL;
 //_log = stderr;
+   _time                                    = 0.0;
 
    _particleStreamSize                      = -1;
 
@@ -120,6 +121,31 @@ int OpenMMBrookInterface::setNumberOfParticles( int numberOfParticles ){
    return BrookCommon::DefaultReturnValue;
 }
 
+/**
+* Get the current time
+*
+* @return   the current time
+*
+*/
+
+double OpenMMBrookInterface::getTime( void ) const {
+    return _time;
+}
+
+/**
+* Set the current time
+*
+* @param time the current time
+*
+* @return DefaultReturnValue
+*
+*/
+
+int OpenMMBrookInterface::setTime( double time) {
+    _time = time;
+    return BrookCommon::DefaultReturnValue;
+}
+
 /** 
  * Get particle stream width
  * 

platforms/brook/src/OpenMMBrookInterface.h

@@ -103,6 +103,26 @@ class OpenMMBrookInterface {
       
       int setNumberOfParticles( int numberOfParticles );
 
+      /**
+       * Get the current time
+       *
+       * @return   the current time
+       *
+       */
+
+      double getTime( void ) const;
+
+      /**
+       * Set the current time
+       *
+       * @param time the current time
+       *
+       * @return DefaultReturnValue
+       *
+       */
+
+      int setTime( double time);
+      
       /** 
        * Get particle stream width
        * 
@@ -417,6 +437,7 @@ class OpenMMBrookInterface {
        BrookStreamImpl* _positions;
        BrookStreamImpl* _velocities;
        BrookStreamImpl* _forces;
+       double _time;
 
       /** 
        * Set BrookBondParameters 

platforms/cuda/include/CudaPlatform.h

@@ -61,7 +61,7 @@ private:
 class CudaPlatform::PlatformData {
 public:
     PlatformData(_gpuContext* gpu) : gpu(gpu), removeCM(false), nonbondedMethod(0), hasBonds(false), hasAngles(false),
-            hasPeriodicTorsions(false), hasRB(false), hasNonbonded(false), primaryKernel(NULL), stepCount(0) {
+            hasPeriodicTorsions(false), hasRB(false), hasNonbonded(false), primaryKernel(NULL), stepCount(0), time(0.0) {
     }
     _gpuContext* gpu;
     KernelImpl* primaryKernel;
@@ -70,6 +70,7 @@ public:
     int nonbondedMethod;
     int cmMotionFrequency;
     int stepCount;
+    double time;
 };
 
 } // namespace OpenMM

platforms/cuda/src/CudaKernelFactory.cpp

@@ -35,6 +35,8 @@ KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform
     CudaPlatform::PlatformData& data = *static_cast<CudaPlatform::PlatformData*>(context.getPlatformData());
     if (name == InitializeForcesKernel::Name())
         return new CudaInitializeForcesKernel(name, platform);
+    if (name == UpdateTimeKernel::Name())
+        return new CudaUpdateTimeKernel(name, platform, data);
     if (name == CalcHarmonicBondForceKernel::Name())
         return new CudaCalcHarmonicBondForceKernel(name, platform, data, context.getSystem());
     if (name == CalcHarmonicAngleForceKernel::Name())
@@ -59,6 +61,5 @@ KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform
         return new CudaCalcKineticEnergyKernel(name, platform);
     if (name == RemoveCMMotionKernel::Name())
         return new CudaRemoveCMMotionKernel(name, platform, data);
-    else
     throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
 }

platforms/cuda/src/CudaKernels.cpp

@@ -87,6 +87,17 @@ void CudaInitializeForcesKernel::initialize(const System& system) {
 void CudaInitializeForcesKernel::execute(OpenMMContextImpl& context) {
 }
 
+void CudaUpdateTimeKernel::initialize(const System& system) {
+}
+
+double CudaUpdateTimeKernel::getTime(const OpenMMContextImpl& context) const {
+    return data.time;
+}
+
+void CudaUpdateTimeKernel::setTime(OpenMMContextImpl& context, double time) {
+    data.time = time;
+}
+
 CudaCalcHarmonicBondForceKernel::~CudaCalcHarmonicBondForceKernel() {
 }
 

platforms/cuda/src/CudaKernels.h

@@ -61,6 +61,35 @@ public:
     void execute(OpenMMContextImpl& context);
 };
 
+/**
+ * This kernel is invoked to get or set the current time.
+ */
+class CudaUpdateTimeKernel : public UpdateTimeKernel {
+public:
+    CudaUpdateTimeKernel(std::string name, const Platform& platform, CudaPlatform::PlatformData& data) : UpdateTimeKernel(name, platform), data(data) {
+    }
+    /**
+     * Initialize the kernel.
+     *
+     * @param system     the System this kernel will be applied to
+     */
+    void initialize(const System& system);
+    /**
+     * Get the current time (in picoseconds).
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    double getTime(const OpenMMContextImpl& context) const;
+    /**
+     * Set the current time (in picoseconds).
+     *
+     * @param context    the context in which to execute this kernel
+     */
+    void setTime(OpenMMContextImpl& context, double time);
+private:
+    CudaPlatform::PlatformData& data;
+};
+
 /**
  * This kernel is invoked by HarmonicBondForce to calculate the forces acting on the system and the energy of the system.
  */

platforms/cuda/src/CudaPlatform.cpp

@@ -42,6 +42,7 @@ extern "C" void initOpenMMPlugin() {
 CudaPlatform::CudaPlatform() {
     CudaKernelFactory* factory = new CudaKernelFactory();
     registerKernelFactory(InitializeForcesKernel::Name(), factory);
+    registerKernelFactory(UpdateTimeKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
     registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);
     registerKernelFactory(CalcPeriodicTorsionForceKernel::Name(), factory);

platforms/reference/include/ReferencePlatform.h

@@ -44,6 +44,7 @@ namespace OpenMM {
 
 class OPENMM_EXPORT ReferencePlatform : public Platform {
 public:
+    class PlatformData;
     ReferencePlatform();
     std::string getName() const {
         return "Reference";
@@ -53,10 +54,18 @@ public:
     }
     bool supportsDoublePrecision() const;
     const StreamFactory& getDefaultStreamFactory() const;
+    void contextCreated(OpenMMContextImpl& context) const;
+    void contextDestroyed(OpenMMContextImpl& context) const;
 private:
     ReferenceStreamFactory defaultStreamFactory;
 };
 
+class ReferencePlatform::PlatformData {
+public:
+    PlatformData() : time(0.0) {
+    }
+    double time;
+};
 } // namespace OpenMM
 
 #endif /*OPENMM_REFERENCEPLATFORM_H_*/

platforms/reference/src/ReferenceKernelFactory.cpp

@@ -31,42 +31,44 @@
 
 #include "ReferenceKernelFactory.h"
 #include "ReferenceKernels.h"
+#include "openmm/internal/OpenMMContextImpl.h"
 #include "openmm/OpenMMException.h"
 
 using namespace OpenMM;
 
 KernelImpl* ReferenceKernelFactory::createKernelImpl(std::string name, const Platform& platform, OpenMMContextImpl& context) const {
+    ReferencePlatform::PlatformData& data = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
     if (name == InitializeForcesKernel::Name())
         return new ReferenceInitializeForcesKernel(name, platform);
-    else if (name == CalcNonbondedForceKernel::Name())
+    if (name == UpdateTimeKernel::Name())
+        return new ReferenceUpdateTimeKernel(name, platform, data);
+    if (name == CalcNonbondedForceKernel::Name())
         return new ReferenceCalcNonbondedForceKernel(name, platform);
-    else if (name == CalcHarmonicBondForceKernel::Name())
+    if (name == CalcHarmonicBondForceKernel::Name())
         return new ReferenceCalcHarmonicBondForceKernel(name, platform);
-    else if (name == CalcHarmonicAngleForceKernel::Name())
+    if (name == CalcHarmonicAngleForceKernel::Name())
         return new ReferenceCalcHarmonicAngleForceKernel(name, platform);
-    else if (name == CalcHarmonicAngleForceKernel::Name())
+    if (name == CalcHarmonicAngleForceKernel::Name())
         return new ReferenceCalcHarmonicAngleForceKernel(name, platform);
-    else if (name == CalcPeriodicTorsionForceKernel::Name())
+    if (name == CalcPeriodicTorsionForceKernel::Name())
         return new ReferenceCalcPeriodicTorsionForceKernel(name, platform);
-    else if (name == CalcRBTorsionForceKernel::Name())
+    if (name == CalcRBTorsionForceKernel::Name())
         return new ReferenceCalcRBTorsionForceKernel(name, platform);
-    else if (name == CalcGBSAOBCForceKernel::Name())
+    if (name == CalcGBSAOBCForceKernel::Name())
         return new ReferenceCalcGBSAOBCForceKernel(name, platform);
-    else if (name == CalcGBVIForceKernel::Name())
+    if (name == CalcGBVIForceKernel::Name())
         return new ReferenceCalcGBVIForceKernel(name, platform);
-    else if (name == IntegrateVerletStepKernel::Name())
+    if (name == IntegrateVerletStepKernel::Name())
         return new ReferenceIntegrateVerletStepKernel(name, platform);
-    else if (name == IntegrateLangevinStepKernel::Name())
+    if (name == IntegrateLangevinStepKernel::Name())
         return new ReferenceIntegrateLangevinStepKernel(name, platform);
-    else if (name == IntegrateBrownianStepKernel::Name())
+    if (name == IntegrateBrownianStepKernel::Name())
         return new ReferenceIntegrateBrownianStepKernel(name, platform);
-    else if (name == ApplyAndersenThermostatKernel::Name())
+    if (name == ApplyAndersenThermostatKernel::Name())
         return new ReferenceApplyAndersenThermostatKernel(name, platform);
-    else if (name == CalcKineticEnergyKernel::Name())
+    if (name == CalcKineticEnergyKernel::Name())
         return new ReferenceCalcKineticEnergyKernel(name, platform);
-    else if (name == RemoveCMMotionKernel::Name())
+    if (name == RemoveCMMotionKernel::Name())
         return new ReferenceRemoveCMMotionKernel(name, platform);
-    else {
     throw OpenMMException( (std::string("Tried to create kernel with illegal kernel name '") + name + "'").c_str() );
-    }
 }

platforms/reference/src/ReferenceKernels.cpp

@@ -128,6 +128,17 @@ void ReferenceInitializeForcesKernel::execute(OpenMMContextImpl& context) {
     context.getForces().fillWithValue(zero);
 }
 
+void ReferenceUpdateTimeKernel::initialize(const System& system) {
+}
+
+double ReferenceUpdateTimeKernel::getTime(const OpenMMContextImpl& context) const {
+    return data.time;
+}
+
+void ReferenceUpdateTimeKernel::setTime(OpenMMContextImpl& context, double time) {
+    data.time = time;
+}
+
 ReferenceCalcHarmonicBondForceKernel::~ReferenceCalcHarmonicBondForceKernel() {
     disposeIntArray(bondIndexArray, numBonds);
     disposeRealArray(bondParamArray, numBonds);