Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside...

Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box

platforms/cuda/src/CudaKernels.cpp

@@ -1084,6 +1084,8 @@ void CudaApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context, d
     _gpuContext* gpu = data.gpu;
     gpu->psPosqP4->CopyFrom(*gpu->psPosq4);
     kScaleAtomCoordinates(gpu, scale, *moleculeAtoms, *moleculeStartIndex);
+    for (int i = 0; i < (int) gpu->posCellOffsets.size(); i++)
+        gpu->posCellOffsets[i] = make_int3(0, 0, 0);
 }
 
 void CudaApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) {

platforms/opencl/src/OpenCLKernels.cpp

@@ -3506,6 +3506,8 @@ void OpenCLApplyMonteCarloBarostatKernel::scaleCoordinates(ContextImpl& context,
     kernel.setArg<mm_float4>(2, cl.getPeriodicBoxSize());
     kernel.setArg<mm_float4>(3, cl.getInvPeriodicBoxSize());
     cl.executeKernel(kernel, cl.getNumAtoms());
+    for (int i = 0; i < (int) cl.getPosCellOffsets().size(); i++)
+        cl.getPosCellOffsets()[i] = mm_int4(0, 0, 0, 0);
 }
 
 void OpenCLApplyMonteCarloBarostatKernel::restoreCoordinates(ContextImpl& context) {