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https://github.com/openmm/openmm
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05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
80 lines
4.1 KiB
C++
80 lines
4.1 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) 2015-2025 Stanford University and the Authors. *
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* Authors: Evan Pretti *
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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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#include "ReferenceTests.h"
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#include "TestConstantPotentialForce.h"
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void platformInitialize() {
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}
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void testGradientFiniteDifference(ConstantPotentialForce::ConstantPotentialMethod method, bool usePreconditioner) {
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// Ensures that computed forces match actual changes in energy with particle
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// perturbations, accounting for changes in electrode atom charges.
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// Finite differences with single precision PME have a lot of error, so we
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// only run this test on the reference platform, and the other platforms'
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// forces are compared to forces computed by the reference platform.
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System system;
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ConstantPotentialForce* force;
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vector<Vec3> positions;
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makeTestUpdateSystem(method, usePreconditioner, system, force, positions);
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force->setEwaldErrorTolerance(2e-6);
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VerletIntegrator integrator(0.001);
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Context context(system, integrator, platform);
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context.setPositions(positions);
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State state = context.getState(State::Energy | State::Forces);
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double energy = state.getPotentialEnergy();
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vector<Vec3> forces = state.getForces();
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double delta = 1e-3;
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for (int i = 0; i < forces.size(); i++) {
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for (int d = 0; d < 3; d++) {
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double refPos = positions[i][d];
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positions[i][d] = refPos - delta;
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context.setPositions(positions);
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vector<double> c;
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double energyL = context.getState(State::Energy).getPotentialEnergy();
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positions[i][d] = refPos + delta;
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context.setPositions(positions);
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double energyR = context.getState(State::Energy).getPotentialEnergy();
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positions[i][d] = refPos;
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ASSERT_EQUAL_TOL((energyR - energyL) / (2 * delta), -forces[i][d], 5e-4);
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}
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}
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}
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void runPlatformTests(ConstantPotentialForce::ConstantPotentialMethod method, bool usePreconditioner) {
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testEnergyConservation(method, usePreconditioner, 10);
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testGradientFiniteDifference(method, usePreconditioner);
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}
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