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
107 lines
5.1 KiB
C++
107 lines
5.1 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) 2010-2016 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/CustomBondForce.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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CustomBondForce force("5*sin(x)^2+y*z");
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force.setForceGroup(3);
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force.setName("custom name");
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force.addGlobalParameter("x", 1.3);
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force.addGlobalParameter("y", 2.221);
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force.addPerBondParameter("z");
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force.addEnergyParameterDerivative("y");
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vector<double> params(1);
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params[0] = 1.0;
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force.addBond(1, 2, params);
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params[0] = -3.3;
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force.addBond(4, 0, params);
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params[0] = 2.1;
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force.addBond(3, 7, params);
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force.setUsesPeriodicBoundaryConditions(true);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<CustomBondForce>(&force, "Force", buffer);
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CustomBondForce* copy = XmlSerializer::deserialize<CustomBondForce>(buffer);
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// Compare the two forces to see if they are identical.
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CustomBondForce& 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.getEnergyFunction(), force2.getEnergyFunction());
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ASSERT_EQUAL(force.getNumPerBondParameters(), force2.getNumPerBondParameters());
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for (int i = 0; i < force.getNumPerBondParameters(); i++)
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ASSERT_EQUAL(force.getPerBondParameterName(i), force2.getPerBondParameterName(i));
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ASSERT_EQUAL(force.getNumGlobalParameters(), force2.getNumGlobalParameters());
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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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ASSERT_EQUAL(force.getNumEnergyParameterDerivatives(), force2.getNumEnergyParameterDerivatives());
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for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++)
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ASSERT_EQUAL(force.getEnergyParameterDerivativeName(i), force2.getEnergyParameterDerivativeName(i));
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ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
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ASSERT_EQUAL(force.getNumBonds(), force2.getNumBonds());
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for (int i = 0; i < force.getNumBonds(); i++) {
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int a1, a2, b1, b2;
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vector<double> params1, params2;
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force.getBondParameters(i, a1, b1, params1);
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force2.getBondParameters(i, a2, b2, params2);
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ASSERT_EQUAL(a1, a2);
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ASSERT_EQUAL(b2, b2);
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ASSERT_EQUAL(params1.size(), params2.size());
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for (int j = 0; j < (int) params1.size(); j++)
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ASSERT_EQUAL(params1[j], params2[j]);
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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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