/* -------------------------------------------------------------------------- * * 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) 2008-2015 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 "OpenCLTests.h" #include "TestCustomIntegrator.h" /** * Make sure random numbers are computed correctly when steps get merged. */ void testMergedRandoms() { const int numParticles = 10; const int numSteps = 10; System system; for (int i = 0; i < numParticles; i++) system.addParticle(1.0); CustomIntegrator integrator(0.1); integrator.addPerDofVariable("dofUniform1", 0); integrator.addPerDofVariable("dofUniform2", 0); integrator.addPerDofVariable("dofGaussian1", 0); integrator.addPerDofVariable("dofGaussian2", 0); integrator.addGlobalVariable("globalUniform1", 0); integrator.addGlobalVariable("globalUniform2", 0); integrator.addGlobalVariable("globalGaussian1", 0); integrator.addGlobalVariable("globalGaussian2", 0); integrator.addComputePerDof("dofUniform1", "uniform"); integrator.addComputePerDof("dofUniform2", "uniform"); integrator.addComputePerDof("dofGaussian1", "gaussian"); integrator.addComputePerDof("dofGaussian2", "gaussian"); integrator.addComputeGlobal("globalUniform1", "uniform"); integrator.addComputeGlobal("globalUniform2", "uniform"); integrator.addComputeGlobal("globalGaussian1", "gaussian"); integrator.addComputeGlobal("globalGaussian2", "gaussian"); Context context(system, integrator, platform); // See if the random numbers are computed correctly. vector values1, values2; for (int i = 0; i < numSteps; i++) { integrator.step(1); integrator.getPerDofVariable(0, values1); integrator.getPerDofVariable(1, values2); for (int i = 0; i < numParticles; i++) for (int j = 0; j < 3; j++) { double v1 = values1[i][j]; double v2 = values2[i][j]; ASSERT(v1 >= 0 && v1 < 1); ASSERT(v2 >= 0 && v2 < 1); ASSERT(v1 != v2); } integrator.getPerDofVariable(2, values1); integrator.getPerDofVariable(3, values2); for (int i = 0; i < numParticles; i++) for (int j = 0; j < 3; j++) { double v1 = values1[i][j]; double v2 = values2[i][j]; ASSERT(v1 >= -10 && v1 < 10); ASSERT(v2 >= -10 && v2 < 10); ASSERT(v1 != v2); } double v1 = integrator.getGlobalVariable(0); double v2 = integrator.getGlobalVariable(1); ASSERT(v1 >= 0 && v1 < 1); ASSERT(v2 >= 0 && v2 < 1); ASSERT(v1 != v2); v1 = integrator.getGlobalVariable(2); v2 = integrator.getGlobalVariable(3); ASSERT(v1 >= -10 && v1 < 10); ASSERT(v2 >= -10 && v2 < 10); ASSERT(v1 != v2); } } void runPlatformTests() { testMergedRandoms(); }