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
4.7 KiB
C++
107 lines
4.7 KiB
C++
/* -------------------------------------------------------------------------- *
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* OpenMMDrude *
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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) 2013 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/Platform.h"
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#include "openmm/internal/AssertionUtilities.h"
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#include "openmm/DrudeForce.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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extern "C" void registerDrudeSerializationProxies();
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void testSerialization() {
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// Create a Force.
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DrudeForce force1;
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force1.setForceGroup(3);
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force1.setName("custom name");
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force1.addParticle(0, 1, 2, 3, 4, 0.5, 1.0, 1.5, 2.0);
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force1.addParticle(2, 3, 7, 8, 9, 0.1, 1e-4, 1.0, 0.9);
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force1.addParticle(5, 6, -1, -1, -1, 0.2, 0.1, 1.0, 1.0);
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force1.addScreenedPair(0, 1, 2.6);
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force1.addScreenedPair(1, 2, 2.2);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<DrudeForce>(&force1, "Force", buffer);
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DrudeForce* copy = XmlSerializer::deserialize<DrudeForce>(buffer);
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// Compare the two forces to see if they are identical.
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DrudeForce& force2 = *copy;
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ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
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ASSERT_EQUAL(force1.getName(), force2.getName());
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ASSERT_EQUAL(force1.getNumParticles(), force2.getNumParticles());
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for (int i = 0; i < (int) force1.getNumParticles(); i++) {
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int a1, a2, a3, a4, a5, b1, b2, b3, b4, b5;
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double charge1, charge2;
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double polar1, polar2;
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double aa12, ba12, aa34, ba34;
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force1.getParticleParameters(i, a1, a2, a3, a4, a5, charge1, polar1, aa12, aa34);
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force2.getParticleParameters(i, b1, b2, b3, b4, b5, charge2, polar2, ba12, ba34);
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ASSERT_EQUAL(a1, b1);
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ASSERT_EQUAL(a2, b2);
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ASSERT_EQUAL(a3, b3);
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ASSERT_EQUAL(a4, b4);
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ASSERT_EQUAL(a5, b5);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(polar1, polar2);
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ASSERT_EQUAL(aa12, ba12);
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ASSERT_EQUAL(aa34, ba34);
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}
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ASSERT_EQUAL(force1.getNumScreenedPairs(), force2.getNumScreenedPairs());
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for (int i = 0; i < (int) force1.getNumScreenedPairs(); i++) {
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int a1, a2, b1, b2;
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double thole1, thole2;
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force1.getScreenedPairParameters(i, a1, a2, thole1);
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force1.getScreenedPairParameters(i, b1, b2, thole2);
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ASSERT_EQUAL(a1, b1);
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ASSERT_EQUAL(a2, b2);
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ASSERT_EQUAL(thole1, thole2);
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}
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}
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int main() {
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try {
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registerDrudeSerializationProxies();
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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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