Added unit tests for Amoeba GeneralizedKirkwood and WcaDispersion forces on Cuda platform

plugins/amoeba/platforms/cuda/tests/TestCudaWcaDispersionForce.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMMAmoeba                             *
+ * -------------------------------------------------------------------------- *
+ * 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 Cuda implementation of CudaAmoebaWcaDispersionForce.
+ */
+
+#include "openmm/internal/AssertionUtilities.h"
+#include "openmm/Context.h"
+#include "OpenMMAmoeba.h"
+#include "AmoebaTinkerParameterFile.h"
+#include "openmm/System.h"
+#include "openmm/AmoebaWcaDispersionForce.h"
+#include "openmm/LangevinIntegrator.h"
+#include <iostream>
+#include <vector>
+#include <stdlib.h>
+#include <stdio.h>
+
+#define ASSERT_EQUAL_TOL_MOD(expected, found, tol, testname) {double _scale_ = std::abs(expected) > 1.0 ? std::abs(expected) : 1.0; if (!(std::abs((expected)-(found))/_scale_ <= (tol))) {std::stringstream details; details << testname << " Expected "<<(expected)<<", found "<<(found); throwException(__FILE__, __LINE__, details.str());}};
+
+#define ASSERT_EQUAL_VEC_MOD(expected, found, tol,testname) {ASSERT_EQUAL_TOL_MOD((expected)[0], (found)[0], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[1], (found)[1], (tol),(testname)); ASSERT_EQUAL_TOL_MOD((expected)[2], (found)[2], (tol),(testname));};
+
+
+using namespace OpenMM;
+const double TOL = 1e-4;
+
+void setupAndGetForcesEnergyWcaDispersionAmmonia( std::vector<Vec3>& forces, double& energy, FILE* log ){
+
+    // beginning of WcaDispersion setup
+
+    System system;
+    AmoebaWcaDispersionForce* amoebaWcaDispersionForce        = new AmoebaWcaDispersionForce();;
+    int numberOfParticles                                     = 8;
+
+    amoebaWcaDispersionForce->setEpso(    4.6024000e-01 );
+    amoebaWcaDispersionForce->setEpsh(    5.6484000e-02 );
+    amoebaWcaDispersionForce->setRmino(   1.7025000e-01 );
+    amoebaWcaDispersionForce->setRminh(   1.3275000e-01 );
+    amoebaWcaDispersionForce->setDispoff( 2.6000000e-02 );
+    amoebaWcaDispersionForce->setAwater(  3.3428000e+01 );
+    amoebaWcaDispersionForce->setSlevy(   1.0000000e+00 );
+    amoebaWcaDispersionForce->setShctd(   8.1000000e-01 );
+
+    // addParticle: radius, epsilon
+
+    for( unsigned int ii = 0; ii < 2; ii++ ){
+        system.addParticle(   1.4007000e+01 );
+        amoebaWcaDispersionForce->addParticle(   1.8550000e-01,   4.3932000e-01 );
+    
+        system.addParticle(   1.0080000e+00 );
+        amoebaWcaDispersionForce->addParticle(   1.3500000e-01,   8.3680000e-02 );
+    
+        system.addParticle(   1.0080000e+00 );
+        amoebaWcaDispersionForce->addParticle(   1.3500000e-01,   8.3680000e-02 );
+    
+        system.addParticle(   1.0080000e+00 );
+        amoebaWcaDispersionForce->addParticle(   1.3500000e-01,   8.3680000e-02 );
+    }
+
+    std::vector<Vec3> positions(numberOfParticles);
+
+    positions[0]              = Vec3(   1.5927280e-01,   1.7000000e-06,    1.6491000e-03 );
+    positions[1]              = Vec3(   2.0805540e-01,  -8.1258800e-02,    3.7282500e-02 );
+    positions[2]              = Vec3(   2.0843610e-01,   8.0953200e-02,    3.7462200e-02 );
+    positions[3]              = Vec3(   1.7280780e-01,   2.0730000e-04,   -9.8741700e-02 );
+    positions[4]              = Vec3(  -1.6743680e-01,   1.5900000e-05,   -6.6149000e-03 );
+    positions[5]              = Vec3(  -2.0428260e-01,   8.1071500e-02,    4.1343900e-02 );
+    positions[6]              = Vec3(  -6.7308300e-02,   1.2800000e-05,    1.0623300e-02 );
+    positions[7]              = Vec3(  -2.0426290e-01,  -8.1231400e-02,    4.1033500e-02 );
+
+    system.addForce(amoebaWcaDispersionForce);
+
+    std::string platformName;
+    platformName = "Cuda";
+    LangevinIntegrator integrator(0.0, 0.1, 0.01);
+    Context context(system, integrator, Platform::getPlatformByName( platformName ) );
+
+    context.setPositions(positions);
+    State state                      = context.getState(State::Forces | State::Energy);
+    forces                           = state.getForces();
+    energy                           = state.getPotentialEnergy();
+}
+
+void compareForcesEnergy( std::string& testName, double expectedEnergy, double energy,
+                          std::vector<Vec3>& expectedForces,
+                          std::vector<Vec3>& forces, double tolerance, FILE* log ) {
+
+#ifdef AMOEBA_DEBUG
+    if( log ){
+        (void) fprintf( log, "%s: expected energy=%14.7e %14.7e\n", testName.c_str(), expectedEnergy, energy );
+        for( unsigned int ii = 0; ii < forces.size(); ii++ ){
+            (void) fprintf( log, "%6u [%14.7e %14.7e %14.7e]   [%14.7e %14.7e %14.7e]\n", ii,
+                            expectedForces[ii][0], expectedForces[ii][1], expectedForces[ii][2], forces[ii][0], forces[ii][1], forces[ii][2] );
+        }
+        (void) fflush( log );
+    }
+#endif
+
+    for( unsigned int ii = 0; ii < forces.size(); ii++ ){
+        ASSERT_EQUAL_VEC_MOD( expectedForces[ii], forces[ii], tolerance, testName );
+    }
+    ASSERT_EQUAL_TOL_MOD( expectedEnergy, energy, tolerance, testName );
+}
+
+// test Wca dispersion
+
+void testWcaDispersionAmmonia( FILE* log ) {
+
+    std::string testName      = "testWcaDispersionAmmonia";
+
+    int numberOfParticles     = 8;
+    std::vector<Vec3> forces;
+    double energy;
+
+    setupAndGetForcesEnergyWcaDispersionAmmonia( forces, energy, log );
+    std::vector<Vec3> expectedForces(numberOfParticles);
+
+    // TINKER-computed values
+
+    double expectedEnergy     =  -2.6981209e+01;
+
+    expectedForces[0]         = Vec3(   4.7839388e+00,  -7.3510133e-04,  -5.0382764e-01 );
+    expectedForces[1]         = Vec3(   1.4657758e+00,   1.2431003e+00,  -6.7075886e-01 );
+    expectedForces[2]         = Vec3(   1.4563936e+00,  -1.2399917e+00,  -6.7443841e-01 );
+    expectedForces[3]         = Vec3(   2.1116744e+00,  -2.7407512e-03,   1.3271245e+00 );
+    expectedForces[4]         = Vec3(  -4.7528440e+00,  -1.5148066e-03,   1.2653813e+00 );
+    expectedForces[5]         = Vec3(  -1.1875619e+00,  -1.2866678e+00,  -3.9109060e-01 );
+    expectedForces[6]         = Vec3(  -2.6885679e+00,  -4.3038639e-04,   3.3763583e-02 );
+    expectedForces[7]         = Vec3(  -1.1888087e+00,   1.2889802e+00,  -3.8615387e-01 );
+
+    double tolerance          = 1.0e-04;
+    compareForcesEnergy( testName, expectedEnergy, energy, expectedForces, forces, tolerance, log );
+}
+
+int main( int numberOfArguments, char* argv[] ) {
+
+    try {
+        std::cout << "TestCudaAmoebaWcaDispersionForce running test..." << std::endl;
+        registerAmoebaCudaKernelFactories();
+
+        FILE* log = NULL;
+
+        // test Wca dispersion force using two ammonia molecules
+
+        testWcaDispersionAmmonia( log );
+
+
+    } catch(const std::exception& e) {
+        std::cout << "exception: " << e.what() << std::endl;
+        std::cout << "FAIL - ERROR.  Test failed." << std::endl;
+        return 1;
+    }
+    std::cout << "Done" << std::endl;
+    return 0;
+}