Created platform generic AndersenThermostat test

tests/CMakeLists.txt

@@ -28,3 +28,5 @@ FOREACH(TEST_PROG ${TEST_PROGS})
 
 ENDFOREACH(TEST_PROG ${TEST_PROGS})
 
+ADD_SUBDIRECTORY(platforms)
+

tests/platforms/CMakeLists.txt

+#
+# Test each supported platform with TestPlatform*.cpp programs
+#
+
+ENABLE_TESTING()
+
+# For a particular platform, for example "ReferencePlatform", there must be:
+#  1) A C++ object with that name derived from OpenMM::Platform
+#  2) A header file with name like "ReferencePlatform.h"
+SET(SUPPORTED_PLATFORMS "ReferencePlatform" CACHE STRING "Hardware platforms supported on this computer")
+
+# Automatically create tests using files named "TestPlatform*.cpp.in"
+FILE(GLOB PLATFORM_GENERIC_PROGS "TestPlatform*.cpp.in")
+
+FOREACH(PLATFORM_GENERIC_PROG ${PLATFORM_GENERIC_PROGS})
+    # Create platform-specific test for each supported platform
+    FOREACH(OPENMM_PLATFORM_NAME ${SUPPORTED_PLATFORMS})
+
+        STRING(REGEX REPLACE "TestPlatform([^\\/]*)\\.cpp.in" "\\1" TEST_NAME ${PLATFORM_GENERIC_PROG})
+    	GET_FILENAME_COMPONENT(TEST_NAME ${TEST_NAME} NAME_WE)
+        SET(PLATFORM_SPECIFIC_PROG "${CMAKE_CURRENT_BINARY_DIR}/Test${OPENMM_PLATFORM_NAME}${TEST_NAME}.cpp")
+        CONFIGURE_FILE(${PLATFORM_GENERIC_PROG} ${PLATFORM_SPECIFIC_PROG} @ONLY)
+        
+    	GET_FILENAME_COMPONENT(TEST_EXECUTABLE ${PLATFORM_SPECIFIC_PROG} NAME_WE)
+        
+	    # Link with shared library
+	    ADD_EXECUTABLE(${TEST_EXECUTABLE} ${PLATFORM_SPECIFIC_PROG})
+	    TARGET_LINK_LIBRARIES(${TEST_EXECUTABLE} ${SHARED_TARGET})
+	    ADD_TEST(${TEST_EXECUTABLE} ${EXECUTABLE_OUTPUT_PATH}/${TEST_EXECUTABLE})
+        
+    ENDFOREACH(OPENMM_PLATFORM_NAME ${SUPPORTED_PLATFORMS})
+ENDFOREACH(PLATFORM_GENERIC_PROG ${PLATFORM_GENERIC_PROGS})
+

tests/platforms/TestPlatformAndersenThermostat.cpp.in

+/* -------------------------------------------------------------------------- *
+ *                                   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) 2008 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.                                     *
+ * -------------------------------------------------------------------------- */
+
+/**
+ * This tests the reference implementation of AndersenThermostat.
+ */
+
+#include "@OPENMM_PLATFORM_NAME@.h"
+
+#include "../../../tests/AssertionUtilities.h"
+#include "AndersenThermostat.h"
+#include "OpenMMContext.h"
+#include "StandardMMForceField.h"
+#include "System.h"
+#include "VerletIntegrator.h"
+#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
+#include "../src/sfmt/SFMT.h"
+#include <iostream>
+#include <vector>
+
+using namespace OpenMM;
+using namespace std;
+
+void testTemperature(Platform& platform) 
+{
+    const int numAtoms = 8;
+    const double temp = 100.0;
+    const double collisionFreq = 10.0;
+    System system(numAtoms, 0);
+    VerletIntegrator integrator(0.01);
+    StandardMMForceField* forceField = new StandardMMForceField(numAtoms, 0, 0, 0, 0);
+    for (int i = 0; i < numAtoms; ++i) {
+        system.setAtomMass(i, 2.0);
+        forceField->setAtomParameters(i, (i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
+    }
+    system.addForce(forceField);
+    AndersenThermostat* thermstat = new AndersenThermostat(temp, collisionFreq);
+    system.addForce(thermstat);
+    OpenMMContext context(system, integrator, platform);
+    vector<Vec3> positions(numAtoms);
+    for (int i = 0; i < numAtoms; ++i)
+        positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
+    context.setPositions(positions);
+    
+    // Let it equilibrate.
+    
+    integrator.step(10000);
+    
+    // Now run it for a while and see if the temperature is correct.
+    
+    double ke = 0.0;
+    for (int i = 0; i < 1000; ++i) {
+        State state = context.getState(State::Energy);
+        ke += state.getKineticEnergy();
+        integrator.step(1);
+    }
+    ke /= 1000;
+    double expected = 0.5*numAtoms*3*BOLTZ*temp;
+    ASSERT_EQUAL_TOL(expected, ke, 3*expected/std::sqrt(1000.0));
+}
+
+int main() 
+{
+    try {
+    	@OPENMM_PLATFORM_NAME@ platform;    	
+        testTemperature(platform);
+    }
+    catch(const exception& e) {
+        cout << "exception: " << e.what() << endl;
+        cout << "*** test FAILED ***" << endl;
+        return 1;
+    }
+    cout << "Done" << endl;
+    cout << "test passed." << endl;
+    return 0;
+}