Merge pull request #830 from peastman/pnacl

Fixed problems running in PNaCl

openmmapi/src/Context.cpp

@@ -143,42 +143,15 @@ State Context::getState(int types, bool enforcePeriodicBox, int groups) const {
 }
 
 void Context::setState(const State& state) {
-    // Determine what information the state contains.
-    
-    bool hasPositions = false, hasVelocities = false, hasParameters = false;
-    try {
-        state.getPositions();
-        hasPositions = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include positions.
-    }
-    try {
-        state.getVelocities();
-        hasVelocities = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include velocities.
-    }
-    try {
-        state.getParameters();
-        hasParameters = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include parameters.
-    }
-    
-    // Copy it over.
-    
     setTime(state.getTime());
     Vec3 a, b, c;
     state.getPeriodicBoxVectors(a, b, c);
     setPeriodicBoxVectors(a, b, c);
-    if (hasPositions)
+    if ((state.getDataTypes()&State::Positions) != 0)
         setPositions(state.getPositions());
-    if (hasVelocities)
+    if ((state.getDataTypes()&State::Velocities) != 0)
         setVelocities(state.getVelocities());
-    if (hasParameters)
+    if ((state.getDataTypes()&State::Parameters) != 0)
         for (map<string, double>::const_iterator iter = state.getParameters().begin(); iter != state.getParameters().end(); ++iter)
             setParameter(iter->first, iter->second);
 }

platforms/cpu/src/CpuKernels.cpp

@@ -508,13 +508,12 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
         if (nonbondedMethod == PME) {
             // If available, use the optimized PME implementation.
 
-            try {
+            vector<string> kernelNames;
+            kernelNames.push_back("CalcPmeReciprocalForce");
+            useOptimizedPme = getPlatform().supportsKernels(kernelNames);
+            if (useOptimizedPme) {
                 optimizedPme = getPlatform().createKernel(CalcPmeReciprocalForceKernel::Name(), context);
                 optimizedPme.getAs<CalcPmeReciprocalForceKernel>().initialize(gridSize[0], gridSize[1], gridSize[2], numParticles, ewaldAlpha);
-                useOptimizedPme = true;
-            }
-            catch (OpenMMException& ex) {
-                // The CPU PME plugin isn't available.
             }
         }
     }

platforms/cpu/src/CpuNonbondedForce.cpp

@@ -216,7 +216,7 @@ void CpuNonbondedForce::calculateReciprocalIxn(int numberOfAtoms, float* posq, c
 
         // setup reciprocal box
 
-        float recipBoxSize[3] = { TWO_PI / periodicBoxVectors[0][0], TWO_PI / periodicBoxVectors[1][1], TWO_PI / periodicBoxVectors[2][2]};
+        float recipBoxSize[3] = {(float) (TWO_PI/periodicBoxVectors[0][0]), (float) (TWO_PI/periodicBoxVectors[1][1]), (float) (TWO_PI/periodicBoxVectors[2][2])};
 
 
         // setup K-vectors

platforms/cpu/tests/TestCpuNeighborList.cpp

@@ -62,7 +62,7 @@ void testNeighborList(bool periodic, bool triclinic) {
         boxVectors[1] = RealVec(0, 15, 0);
         boxVectors[2] = RealVec(0, 0, 22);
     }
-    const float boxSize[3] = {boxVectors[0][0], boxVectors[1][1], boxVectors[2][2]};
+    const float boxSize[3] = {(float) boxVectors[0][0], (float) boxVectors[1][1], (float) boxVectors[2][2]};
     const int blockSize = 8;
     OpenMM_SFMT::SFMT sfmt;
     init_gen_rand(0, sfmt);