mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
174 lines
8.2 KiB
C++
174 lines
8.2 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) 2010-2021 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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#include "openmm/internal/AssertionUtilities.h"
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#include "openmm/NonbondedForce.h"
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#include "openmm/serialization/XmlSerializer.h"
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#include <iostream>
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#include <sstream>
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using namespace OpenMM;
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using namespace std;
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void testSerialization() {
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// Create a Force.
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NonbondedForce force;
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force.setForceGroup(3);
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force.setName("custom name");
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force.setNonbondedMethod(NonbondedForce::CutoffPeriodic);
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force.setSwitchingDistance(1.5);
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force.setUseSwitchingFunction(true);
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force.setCutoffDistance(2.0);
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force.setEwaldErrorTolerance(1e-3);
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force.setReactionFieldDielectric(50.0);
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force.setUseDispersionCorrection(false);
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force.setExceptionsUsePeriodicBoundaryConditions(true);
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force.setIncludeDirectSpace(false);
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double alpha = 0.5;
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int nx = 3, ny = 5, nz = 7;
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force.setPMEParameters(alpha, nx, ny, nz);
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double dalpha = 0.8;
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int dnx = 4, dny = 6, dnz = 7;
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force.setLJPMEParameters(dalpha, dnx, dny, dnz);
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force.addParticle(1, 0.1, 0.01);
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force.addParticle(0.5, 0.2, 0.02);
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force.addParticle(-0.5, 0.3, 0.03);
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force.addException(0, 1, 2, 0.5, 0.1);
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force.addException(1, 2, 0.2, 0.4, 0.2);
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force.addGlobalParameter("scale1", 1.0);
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force.addGlobalParameter("scale2", 2.0);
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force.addParticleParameterOffset("scale1", 2, 1.5, 2.0, 2.5);
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force.addExceptionParameterOffset("scale2", 1, -0.1, -0.2, -0.3);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<NonbondedForce>(&force, "Force", buffer);
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NonbondedForce* copy = XmlSerializer::deserialize<NonbondedForce>(buffer);
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// Compare the two forces to see if they are identical.
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NonbondedForce& force2 = *copy;
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ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
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ASSERT_EQUAL(force.getName(), force2.getName());
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ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod());
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ASSERT_EQUAL(force.getSwitchingDistance(), force2.getSwitchingDistance());
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ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction());
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ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance());
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ASSERT_EQUAL(force.getEwaldErrorTolerance(), force2.getEwaldErrorTolerance());
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ASSERT_EQUAL(force.getReactionFieldDielectric(), force2.getReactionFieldDielectric());
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ASSERT_EQUAL(force.getUseDispersionCorrection(), force2.getUseDispersionCorrection());
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ASSERT_EQUAL(force.getExceptionsUsePeriodicBoundaryConditions(), force2.getExceptionsUsePeriodicBoundaryConditions());
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ASSERT_EQUAL(force.getNumParticles(), force2.getNumParticles());
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ASSERT_EQUAL(force.getNumExceptions(), force2.getNumExceptions());
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ASSERT_EQUAL(force.getNumGlobalParameters(), force2.getNumGlobalParameters());
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ASSERT_EQUAL(force.getNumParticleParameterOffsets(), force2.getNumParticleParameterOffsets());
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ASSERT_EQUAL(force.getNumExceptionParameterOffsets(), force2.getNumExceptionParameterOffsets());
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ASSERT_EQUAL(force.getIncludeDirectSpace(), force2.getIncludeDirectSpace());
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double alpha2;
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int nx2, ny2, nz2;
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force2.getPMEParameters(alpha2, nx2, ny2, nz2);
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ASSERT_EQUAL(alpha, alpha2);
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ASSERT_EQUAL(nx, nx2);
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ASSERT_EQUAL(ny, ny2);
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ASSERT_EQUAL(nz, nz2);
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double dalpha2;
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int dnx2, dny2, dnz2;
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force2.getLJPMEParameters(dalpha2, dnx2, dny2, dnz2);
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ASSERT_EQUAL(dalpha, dalpha2);
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ASSERT_EQUAL(dnx, dnx2);
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ASSERT_EQUAL(dny, dny2);
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ASSERT_EQUAL(dnz, dnz2);
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for (int i = 0; i < force.getNumGlobalParameters(); i++) {
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ASSERT_EQUAL(force.getGlobalParameterName(i), force2.getGlobalParameterName(i));
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ASSERT_EQUAL(force.getGlobalParameterDefaultValue(i), force2.getGlobalParameterDefaultValue(i));
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}
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for (int i = 0; i < force.getNumParticleParameterOffsets(); i++) {
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int index1, index2;
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string param1, param2;
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double charge1, sigma1, epsilon1;
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double charge2, sigma2, epsilon2;
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force.getParticleParameterOffset(i, param1, index1, charge1, sigma1, epsilon1);
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force2.getParticleParameterOffset(i, param2, index2, charge2, sigma2, epsilon2);
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ASSERT_EQUAL(index1, index1);
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ASSERT_EQUAL(param1, param2);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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}
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for (int i = 0; i < force.getNumExceptionParameterOffsets(); i++) {
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int index1, index2;
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string param1, param2;
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double charge1, sigma1, epsilon1;
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double charge2, sigma2, epsilon2;
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force.getExceptionParameterOffset(i, param1, index1, charge1, sigma1, epsilon1);
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force2.getExceptionParameterOffset(i, param2, index2, charge2, sigma2, epsilon2);
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ASSERT_EQUAL(index1, index1);
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ASSERT_EQUAL(param1, param2);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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}
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for (int i = 0; i < force.getNumParticles(); i++) {
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double charge1, sigma1, epsilon1;
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double charge2, sigma2, epsilon2;
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force.getParticleParameters(i, charge1, sigma1, epsilon1);
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force2.getParticleParameters(i, charge2, sigma2, epsilon2);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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}
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ASSERT_EQUAL(force.getNumExceptions(), force2.getNumExceptions());
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for (int i = 0; i < force.getNumExceptions(); i++) {
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int a1, a2, b1, b2;
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double charge1, sigma1, epsilon1;
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double charge2, sigma2, epsilon2;
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force.getExceptionParameters(i, a1, b1, charge1, sigma1, epsilon1);
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force2.getExceptionParameters(i, a2, b2, charge2, sigma2, epsilon2);
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ASSERT_EQUAL(a1, a2);
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ASSERT_EQUAL(b1, b2);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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}
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}
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int main() {
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try {
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testSerialization();
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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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