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
112 lines
4.9 KiB
C++
112 lines
4.9 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/CMAPTorsionForce.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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CMAPTorsionForce force;
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force.setForceGroup(3);
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force.setName("custom name");
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vector<double> map1(9);
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for (int i = 0; i < 9; i++)
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map1[i] = 0.1*i;
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force.addMap(3, map1);
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vector<double> map2(16);
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for (int i = 0; i < 16; i++)
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map2[i] = 0.2*i;
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force.addMap(4, map2);
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force.addTorsion(0, 0, 1, 2, 3, 2, 3, 4, 5);
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force.addTorsion(0, 0, 2, 3, 4, 5, 6, 7, 8);
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force.addTorsion(1, 2, 3, 4, 7, 1, 2, 3, 4);
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force.addTorsion(1, 5, 1, 2, 3, 2, 3, 4, 8);
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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<CMAPTorsionForce>(&force, "Force", buffer);
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CMAPTorsionForce* copy = XmlSerializer::deserialize<CMAPTorsionForce>(buffer);
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// Compare the two forces to see if they are identical.
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CMAPTorsionForce& 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.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
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ASSERT_EQUAL(force.getNumMaps(), force2.getNumMaps());
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for (int i = 0; i < force.getNumMaps(); i++) {
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int size1, size2;
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vector<double> energy1, energy2;
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force.getMapParameters(i, size1, energy1);
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force2.getMapParameters(i, size2, energy2);
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ASSERT_EQUAL(size1, size2);
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ASSERT_EQUAL(energy1.size(), energy2.size());
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for (int j = 0; j < (int) energy1.size(); j++)
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ASSERT_EQUAL(energy1[j], energy2[j]);
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}
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ASSERT_EQUAL(force.getNumTorsions(), force2.getNumTorsions());
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for (int i = 0; i < force.getNumTorsions(); i++) {
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int map1, map2;
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int a11, a21, a31, a41, a12, a22, a32, a42;
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int b11, b21, b31, b41, b12, b22, b32, b42;
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force.getTorsionParameters(i, map1, a11, a21, a31, a41, b11, b21, b31, b41);
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force2.getTorsionParameters(i, map2, a12, a22, a32, a42, b12, b22, b32, b42);
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ASSERT_EQUAL(map1, map2);
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ASSERT_EQUAL(a11, a12);
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ASSERT_EQUAL(a21, a22);
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ASSERT_EQUAL(a31, a32);
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ASSERT_EQUAL(a41, a42);
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ASSERT_EQUAL(b11, b12);
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ASSERT_EQUAL(b21, b22);
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ASSERT_EQUAL(b31, b32);
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ASSERT_EQUAL(b41, b42);
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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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