TestSerializeIntegrator.cpp

/* -------------------------------------------------------------------------- *
 *                                   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.               *
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 * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
 * Authors: Peter Eastman, Yutong Zhao                                        *
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#include "openmm/internal/AssertionUtilities.h"

#include "openmm/BrownianIntegrator.h"
#include "openmm/CompoundIntegrator.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/LangevinMiddleIntegrator.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/VerletIntegrator.h"

#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
#include <stdlib.h>

#include <fstream>

using namespace OpenMM;
using namespace std;

void testSerializeVerletIntegrator() {
    VerletIntegrator *intg = new VerletIntegrator(0.00342);
    intg->setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(intg, "VerletIntegrator", ss);
    VerletIntegrator *intg2 = dynamic_cast<VerletIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg;
    delete intg2;
}

void testSerializeLangevinIntegrator() {
    LangevinIntegrator *intg = new LangevinIntegrator(372.4, 1.234, 0.0018);
    intg->setRandomNumberSeed(10);
    intg->setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(intg, "LangevinIntegrator", ss);
    LangevinIntegrator *intg2 = dynamic_cast<LangevinIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
    ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
    ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg;
    delete intg2;
}

void testSerializeLangevinMiddleIntegrator() {
    LangevinMiddleIntegrator *intg = new LangevinMiddleIntegrator(372.4, 1.234, 0.0018);
    intg->setRandomNumberSeed(10);
    intg->setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(intg, "LangevinMiddleIntegrator", ss);
    LangevinMiddleIntegrator *intg2 = dynamic_cast<LangevinMiddleIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
    ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
    ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg;
    delete intg2;
}

void testSerializeBrownianIntegrator() {
    BrownianIntegrator *intg = new BrownianIntegrator(243.1, 3.234, 0.0021);
    intg->setRandomNumberSeed(10);
    intg->setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(intg, "BrownianIntegrator", ss);
    BrownianIntegrator *intg2 = dynamic_cast<BrownianIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
    ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
    ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg;
    delete intg2;
}

void testSerializeVariableVerletIntegrator() {
    VariableVerletIntegrator intg(0.04234);
    intg.setMaximumStepSize(0.32);
    intg.setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(&intg, "VariableVerletIntegrator", ss);
    VariableVerletIntegrator *intg2 = dynamic_cast<VariableVerletIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg.getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg.getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg.getErrorTolerance(), intg2->getErrorTolerance());
    ASSERT_EQUAL(intg.getMaximumStepSize(), intg2->getMaximumStepSize());
    ASSERT_EQUAL(intg.getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg2;
}

void testSerializeVariableLangevinIntegrator() {
    VariableLangevinIntegrator intg(243.1, 3.234, 0.0021);
    intg.setMaximumStepSize(0.32);
    intg.setRandomNumberSeed(10);
    intg.setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(&intg, "VariableLangevinIntegrator", ss);
    VariableLangevinIntegrator *intg2 = dynamic_cast<VariableLangevinIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg.getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg.getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg.getErrorTolerance(), intg2->getErrorTolerance());
    ASSERT_EQUAL(intg.getFriction(), intg2->getFriction());
    ASSERT_EQUAL(intg.getTemperature(), intg2->getTemperature());
    ASSERT_EQUAL(intg.getRandomNumberSeed(), intg2->getRandomNumberSeed());
    ASSERT_EQUAL(intg.getMaximumStepSize(), intg2->getMaximumStepSize());
    ASSERT_EQUAL(intg.getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    delete intg2;
}

void testSerializeCustomIntegrator() {
    CustomIntegrator *intg = new CustomIntegrator(0.002234);
    intg->setRandomNumberSeed(10);
    intg->setIntegrationForceGroups(3);
    intg->addPerDofVariable("temp",0);
    vector<Vec3> initialValues(123);
    for(int i = 0; i < 123; i++)
        initialValues[i] = Vec3(i+0.1, i+0.2, i+0.3);
    intg->setPerDofVariable(0, initialValues);
    intg->addPerDofVariable("oldx", 0);
    intg->addComputePerDof("v", "v+dt*f/m");
    intg->addComputePerDof("oldx", "x");
    intg->addComputePerDof("x", "x+dt*v");
    intg->addConstrainPositions();
    intg->addComputePerDof("v", "(x-oldx)/dt");
    intg->addUpdateContextState();
    intg->addConstrainVelocities();
    intg->addComputeSum("summand", "x*x+v*v");
    intg->addPerDofVariable("outf", 0);
    intg->addPerDofVariable("outf1", 0);
    intg->addPerDofVariable("outf2", 0);
    intg->addGlobalVariable("oute", 0);
    intg->addGlobalVariable("oute1", 0);
    intg->addGlobalVariable("oute2", 0);
    intg->addGlobalVariable("oute3_conditional_v2", 0);
    intg->addGlobalVariable("oute3_conditional_v1", 0);
    intg->addComputePerDof("outf", "f");
    intg->addComputePerDof("outf1", "f1");
    intg->addComputePerDof("outf2", "f2");
    intg->addComputeGlobal("oute", "energy");
    intg->addComputeGlobal("oute1", "energy1");
    intg->addComputeGlobal("oute2", "energy2");
    intg->beginIfBlock("1 > 0");
    intg->addComputeGlobal("oute3_conditional_v1", "energy");
    intg->endBlock();
    intg->beginWhileBlock("0 > 1");
    intg->addComputeGlobal("oute3_conditional_v2", "energy");
    intg->endBlock();
    intg->addUpdateContextState();
    intg->addConstrainVelocities();
    intg->addComputeSum("summand2", "v*v+f*f");
    intg->setConstraintTolerance(1e-5);
    intg->setKineticEnergyExpression("m*v1*v1/2; v1=v+0.5*dt*f/m");
    vector<double> values(10);
    for (int i = 0; i < 10; i++)
        values[i] = sin((double) i);
    intg->addTabulatedFunction("f", new Continuous1DFunction(values, 0.5, 1.5));
    stringstream ss;
    XmlSerializer::serialize<Integrator>(intg, "CustomIntegrator", ss);
    CustomIntegrator *intg2 = dynamic_cast<CustomIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(intg->getNumGlobalVariables(), intg->getNumGlobalVariables());
    for (int i = 0; i < intg->getNumGlobalVariables(); i++) {
        ASSERT_EQUAL(intg->getGlobalVariable(i), intg2->getGlobalVariable(i));
        ASSERT_EQUAL(intg->getGlobalVariableName(i), intg2->getGlobalVariableName(i));
    }
    ASSERT_EQUAL(intg->getNumPerDofVariables(), intg2->getNumPerDofVariables());
    for(int i = 0; i < intg->getNumPerDofVariables(); i++) {
        vector<Vec3> vars1; intg->getPerDofVariable(i, vars1);
        vector<Vec3> vars2; intg2->getPerDofVariable(i, vars2);
        ASSERT_EQUAL(vars1.size(),vars2.size());
        for (int j = 0; j < (int) vars1.size(); j++) {
            ASSERT_EQUAL(vars1[j][0], vars2[j][0]);
            ASSERT_EQUAL(vars1[j][1], vars2[j][1]);
            ASSERT_EQUAL(vars1[j][2], vars2[j][2]);
        }
    }
    ASSERT_EQUAL(intg->getNumComputations(), intg2->getNumComputations());
    for(int i=0; i<intg->getNumComputations(); i++) {
        CustomIntegrator::ComputationType type1, type2;
        string variable1, variable2;
        string expression1, expression2;
        intg->getComputationStep(i, type1, variable1, expression1);
        intg2->getComputationStep(i, type2, variable2, expression2);
        ASSERT_EQUAL(type1, type2);
        ASSERT_EQUAL(variable1, variable2);
        ASSERT_EQUAL(expression1, expression2);
    }
    ASSERT_EQUAL(intg->getKineticEnergyExpression(), intg2->getKineticEnergyExpression());
    ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
    ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
    ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
    ASSERT_EQUAL(intg->getNumTabulatedFunctions(), intg2->getNumTabulatedFunctions());
    for (int i = 0; i < intg->getNumTabulatedFunctions(); i++) {
        double min1, min2, max1, max2;
        vector<double> val1, val2;
        dynamic_cast<Continuous1DFunction&>(intg->getTabulatedFunction(i)).getFunctionParameters(val1, min1, max1);
        dynamic_cast<Continuous1DFunction&>(intg2->getTabulatedFunction(i)).getFunctionParameters(val2, min2, max2);
        ASSERT_EQUAL(intg->getTabulatedFunctionName(i), intg2->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]);
    }
    delete intg;
    delete intg2;
}

void testSerializeCompoundIntegrator() {
    CompoundIntegrator integ;
    integ.addIntegrator(new LangevinIntegrator(372.4, 1.234, 0.0018));
    integ.addIntegrator(new VerletIntegrator(0.002));
    integ.setCurrentIntegrator(1);
    integ.setIntegrationForceGroups(3);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(&integ, "CompoundIntegrator", ss);
    CompoundIntegrator *integ2 = dynamic_cast<CompoundIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    ASSERT_EQUAL(integ.getCurrentIntegrator(), integ2->getCurrentIntegrator());
    ASSERT_EQUAL(integ.getIntegrationForceGroups(), integ2->getIntegrationForceGroups());
    LangevinIntegrator& langevin1 = dynamic_cast<LangevinIntegrator&>(integ.getIntegrator(0));
    LangevinIntegrator& langevin2 = dynamic_cast<LangevinIntegrator&>(integ2->getIntegrator(0));
    ASSERT_EQUAL(langevin1.getConstraintTolerance(), langevin2.getConstraintTolerance());
    ASSERT_EQUAL(langevin1.getStepSize(), langevin2.getStepSize());
    ASSERT_EQUAL(langevin1.getTemperature(), langevin2.getTemperature());
    ASSERT_EQUAL(langevin1.getFriction(), langevin2.getFriction());
    ASSERT_EQUAL(langevin1.getRandomNumberSeed(), langevin2.getRandomNumberSeed());
    VerletIntegrator& verlet1 = dynamic_cast<VerletIntegrator&>(integ.getIntegrator(1));
    VerletIntegrator& verlet2 = dynamic_cast<VerletIntegrator&>(integ2->getIntegrator(1));
    ASSERT_EQUAL(verlet1.getConstraintTolerance(), verlet2.getConstraintTolerance());
    ASSERT_EQUAL(verlet1.getStepSize(), verlet2.getStepSize());
    delete integ2;
}

int main() {
    try {
        testSerializeBrownianIntegrator();
        testSerializeCustomIntegrator();
        testSerializeVerletIntegrator();
        testSerializeVariableLangevinIntegrator();
        testSerializeVariableVerletIntegrator();
        testSerializeLangevinIntegrator();
        testSerializeLangevinMiddleIntegrator();
        testSerializeCompoundIntegrator();
    }
    catch(const exception& e) {
        cout << "exception: " << e.what() << endl;
        return 1;
    }
    cout << "Done" << endl;
    return 0;
}