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/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
using namespace OpenMM;
using namespace std;
void testSerialization() {
// Create a Force.
CustomCentroidBondForce force(3, "5*sin(distance(g1,g2))^2+y*z");
force.setForceGroup(3);
force.setName("custom name");
force.addGlobalParameter("x", 1.3);
force.addGlobalParameter("y", 2.221);
force.addPerBondParameter("z");
force.addEnergyParameterDerivative("y");
for (int i = 0; i < 3; i++) {
vector<int> particles;
vector<double> weights;
for (int j = 0; j < i+1; j++) {
particles.push_back(i+j);
if (i < 2)
weights.push_back(1.0/(i+1));
}
force.addGroup(particles, weights);
}
vector<int> groups(3);
vector<double> params(1);
groups[0] = 0;
groups[1] = 1;
groups[2] = 2;
params[0] = 1.0;
force.addBond(groups, params);
groups[0] = 2;
groups[1] = 3;
groups[2] = 4;
params[0] = -3.3;
force.addBond(groups, params);
groups[0] = 3;
groups[1] = 5;
groups[2] = 1;
params[0] = 2.1;
force.addBond(groups, params);
vector<double> values(10);
for (int i = 0; i < 10; i++)
values[i] = sin((double) i);
force.addTabulatedFunction("f", new Continuous1DFunction(values, 0.5, 1.5));
force.setUsesPeriodicBoundaryConditions(true);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<CustomCentroidBondForce>(&force, "Force", buffer);
CustomCentroidBondForce* copy = XmlSerializer::deserialize<CustomCentroidBondForce>(buffer);
// Compare the two forces to see if they are identical.
CustomCentroidBondForce& force2 = *copy;
ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force.getName(), force2.getName());
ASSERT_EQUAL(force.getNumGroupsPerBond(), force2.getNumGroupsPerBond());
ASSERT_EQUAL(force.getEnergyFunction(), force2.getEnergyFunction());
ASSERT_EQUAL(force.getNumPerBondParameters(), force2.getNumPerBondParameters());
for (int i = 0; i < force.getNumPerBondParameters(); i++)
ASSERT_EQUAL(force.getPerBondParameterName(i), force2.getPerBondParameterName(i));
ASSERT_EQUAL(force.getNumGlobalParameters(), force2.getNumGlobalParameters());
for (int i = 0; i < force.getNumGlobalParameters(); i++) {
ASSERT_EQUAL(force.getGlobalParameterName(i), force2.getGlobalParameterName(i));
ASSERT_EQUAL(force.getGlobalParameterDefaultValue(i), force2.getGlobalParameterDefaultValue(i));
}
ASSERT_EQUAL(force.getNumEnergyParameterDerivatives(), force2.getNumEnergyParameterDerivatives());
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++)
ASSERT_EQUAL(force.getEnergyParameterDerivativeName(i), force2.getEnergyParameterDerivativeName(i));
ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
ASSERT_EQUAL(force.getNumGroups(), force2.getNumGroups());
for (int i = 0; i < force.getNumGroups(); i++) {
vector<int> particles1, particles2;
vector<double> weights1, weights2;
force.getGroupParameters(i, particles1, weights1);
force2.getGroupParameters(i, particles2, weights2);
ASSERT_EQUAL(weights1.size(), weights2.size());
for (int j = 0; j < (int) weights1.size(); j++)
ASSERT_EQUAL(weights1[j], weights2[j]);
ASSERT_EQUAL(particles1.size(), particles2.size());
for (int j = 0; j < (int) particles1.size(); j++)
ASSERT_EQUAL(particles1[j], particles2[j]);
}
ASSERT_EQUAL(force.getNumBonds(), force2.getNumBonds());
for (int i = 0; i < force.getNumBonds(); i++) {
vector<int> groups1, groups2;
vector<double> params1, params2;
force.getBondParameters(i, groups1, params1);
force2.getBondParameters(i, groups2, params2);
ASSERT_EQUAL(params1.size(), params2.size());
for (int j = 0; j < (int) params1.size(); j++)
ASSERT_EQUAL(params1[j], params2[j]);
ASSERT_EQUAL(groups1.size(), groups2.size());
for (int j = 0; j < (int) groups1.size(); j++)
ASSERT_EQUAL(groups1[j], groups2[j]);
}
ASSERT_EQUAL(force.getNumTabulatedFunctions(), force2.getNumTabulatedFunctions());
for (int i = 0; i < force.getNumTabulatedFunctions(); i++) {
double min1, min2, max1, max2;
vector<double> val1, val2;
dynamic_cast<Continuous1DFunction&>(force.getTabulatedFunction(i)).getFunctionParameters(val1, min1, max1);
dynamic_cast<Continuous1DFunction&>(force2.getTabulatedFunction(i)).getFunctionParameters(val2, min2, max2);
ASSERT_EQUAL(force.getTabulatedFunctionName(i), force2.getTabulatedFunctionName(i));
ASSERT_EQUAL(min1, min2);
ASSERT_EQUAL(max1, max2);
ASSERT_EQUAL(val1.size(), val2.size());
for (int j = 0; j < (int) val1.size(); j++)
ASSERT_EQUAL(val1[j], val2[j]);
}
}
int main() {
try {
testSerialization();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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