mirror of
https://github.com/openmm/openmm
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05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
82 lines
3.5 KiB
C++
82 lines
3.5 KiB
C++
/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit. *
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* See https://openmm.org/development. *
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* *
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* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* all copies or substantial portions of the Software. *
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* *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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/**
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* This tests the reference implementation of the kernel to calculate kinetic energy.
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*/
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#include "openmm/internal/AssertionUtilities.h"
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#include "openmm/Context.h"
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#include "ReferencePlatform.h"
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#include "openmm/System.h"
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#include "openmm/VerletIntegrator.h"
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#include <iostream>
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#include <vector>
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using namespace OpenMM;
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using namespace std;
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ReferencePlatform platform;
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const double TOL = 1e-5;
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void testCalcKE() {
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System system;
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for (int i = 0; i < 4; ++i)
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system.addParticle(i+1);
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VerletIntegrator integrator(0.01);
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Context context(system, integrator, platform);
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vector<Vec3> positions(4);
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positions[0] = Vec3(1, 0, 0);
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positions[1] = Vec3(2, 0, 0);
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positions[2] = Vec3(3, 0, 0);
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positions[3] = Vec3(4, 0, 0);
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context.setPositions(positions);
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vector<Vec3> velocities(4);
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velocities[0] = Vec3(1, 0, 0);
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velocities[1] = Vec3(0, 1, 0);
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velocities[2] = Vec3(0, 0, 2);
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velocities[3] = Vec3(std::sqrt(2.0), 0, std::sqrt(2.0));
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context.setVelocities(velocities);
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State state = context.getState(State::Energy);
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ASSERT_EQUAL_TOL(0.5*(1+2+4*3+4*4), state.getKineticEnergy(), TOL);
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}
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int main() {
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try {
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testCalcKE();
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}
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catch(const exception& e) {
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cout << "exception: " << e.what() << endl;
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return 1;
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}
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cout << "Done" << endl;
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return 0;
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}
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