Add ATMForce

Co-authored-by: Emilio Gallicchio <emilio.gallicchio@gmail.com>

platforms/hip/include/HipKernels.h

@@ -339,6 +339,18 @@ public:
     }
 };
 
+/**
+ * This kernel is invoked by ATMForce to calculate the forces acting on the system and the energy of the system.
+ */
+class HipCalcATMForceKernel : public CommonCalcATMForceKernel {
+public:
+    HipCalcATMForceKernel(std::string name, const Platform& platform, ComputeContext& cc) : CommonCalcATMForceKernel(name, platform, cc) {
+    }
+    ComputeContext& getInnerComputeContext(ContextImpl& innerContext) {
+        return *reinterpret_cast<HipPlatform::PlatformData*>(innerContext.getPlatformData())->contexts[0];
+    }
+};
+
 } // namespace OpenMM
 
 #endif /*OPENMM_HIPKERNELS_H_*/

platforms/hip/src/HipKernelFactory.cpp

@@ -140,5 +140,7 @@ KernelImpl* HipKernelFactory::createKernelImpl(std::string name, const Platform&
         return new CommonApplyMonteCarloBarostatKernel(name, platform, cu);
     if (name == RemoveCMMotionKernel::Name())
         return new CommonRemoveCMMotionKernel(name, platform, cu);
+    if (name == CalcATMForceKernel::Name() )
+        return new HipCalcATMForceKernel(name, platform, cu);
     throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
 }

platforms/hip/src/HipPlatform.cpp

@@ -107,6 +107,7 @@ HipPlatform::HipPlatform() {
     registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory);
     registerKernelFactory(ApplyMonteCarloBarostatKernel::Name(), factory);
     registerKernelFactory(RemoveCMMotionKernel::Name(), factory);
+    registerKernelFactory(CalcATMForceKernel::Name(), factory);
     platformProperties.push_back(HipDeviceIndex());
     platformProperties.push_back(HipDeviceName());
     platformProperties.push_back(HipUseBlockingSync());

platforms/hip/tests/TestHipATMForce.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) 2023 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "HipTests.h"
+#include "TestATMForce.h"
+
+void runPlatformTests() {
+}