mirror of
https://github.com/openmm/openmm
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107 lines
4.8 KiB
C++
107 lines
4.8 KiB
C++
/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit originating from *
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* Simbios, the NIH National Center for Physics-Based Simulation of *
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* Biological Structures at Stanford, funded under the NIH Roadmap for *
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* Medical Research, grant U54 GM072970. See https://simtk.org. *
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* *
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* Portions copyright (c) 2010 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 "../../../tests/AssertionUtilities.h"
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#include "openmm/HarmonicBondForce.h"
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#include "openmm/System.h"
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#include "openmm/serialization/HarmonicBondForceProxy.h"
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#include "openmm/serialization/SerializationNode.h"
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#include "openmm/serialization/SerializationProxy.h"
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#include "openmm/serialization/SystemProxy.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 System.
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System system;
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for (int i = 0; i < 5; i++)
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system.addParticle(0.1*i+1);
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system.addConstraint(0, 1, 3.0);
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system.addConstraint(1, 2, 2.5);
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system.addConstraint(4, 1, 1.001);
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system.setDefaultPeriodicBoxVectors(Vec3(5, 0, 0), Vec3(0, 4, 0), Vec3(0, 0, 1.5));
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system.addForce(new HarmonicBondForce());
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<System>(&system, "System", buffer);
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System* copy = XmlSerializer::deserialize<System>(buffer);
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// Compare the two systems to see if they are identical.
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System& system2 = *copy;
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ASSERT_EQUAL(system.getNumParticles(), system2.getNumParticles());
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for (int i = 0; i < system.getNumParticles(); i++)
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ASSERT_EQUAL(system.getParticleMass(i), system2.getParticleMass(i));
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ASSERT_EQUAL(system.getNumConstraints(), system2.getNumConstraints());
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for (int i = 0; i < system.getNumConstraints(); i++) {
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int p1, p2, p3, p4;
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double d1, d2;
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system.getConstraintParameters(i, p1, p2, d1);
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system2.getConstraintParameters(i, p3, p4, d2);
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ASSERT_EQUAL(p1, p3);
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ASSERT_EQUAL(p2, p4);
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ASSERT_EQUAL(d1, d2);
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}
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Vec3 a, b, c;
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Vec3 a2, b2, c2;
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system.getDefaultPeriodicBoxVectors(a, b, c);
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system2.getDefaultPeriodicBoxVectors(a2, b2, c2);
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ASSERT_EQUAL_VEC(a, a2, 0);
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ASSERT_EQUAL_VEC(b, b2, 0);
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ASSERT_EQUAL_VEC(c, c2, 0);
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ASSERT_EQUAL(system.getNumForces(), system2.getNumForces());
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for (int i = 0; i < system.getNumForces(); i++)
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ASSERT(typeid(system.getForce(i)) == typeid(system2.getForce(i)))
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}
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int main() {
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try {
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SerializationProxy::registerProxy(typeid(System), new SystemProxy());
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SerializationProxy::registerProxy(typeid(HarmonicBondForce), new HarmonicBondForceProxy());
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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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