AndersenThermostatImpl.cpp

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 * Authors: Peter Eastman                                                     *
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#include "openmm/internal/AndersenThermostatImpl.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/Integrator.h"
#include "openmm/OpenMMException.h"
#include "openmm/System.h"
#include "openmm/kernels.h"
#include <vector>

using namespace OpenMM;
using std::vector;

AndersenThermostatImpl::AndersenThermostatImpl(const AndersenThermostat& owner) : owner(owner) {
}

void AndersenThermostatImpl::initialize(ContextImpl& context) {
    if (owner.getDefaultTemperature() < 0)
        throw OpenMMException("AndersenThermostat: temperature cannot be negative");
    if (owner.getDefaultCollisionFrequency() < 0)
        throw OpenMMException("AndersenThermostat: collision frequency cannot be negative");
    kernel = context.getPlatform().createKernel(ApplyAndersenThermostatKernel::Name(), context);
    kernel.getAs<ApplyAndersenThermostatKernel>().initialize(context.getSystem(), owner);
}

void AndersenThermostatImpl::updateContextState(ContextImpl& context, bool& forcesInvalid) {
    kernel.getAs<ApplyAndersenThermostatKernel>().execute(context);
}

std::map<std::string, double> AndersenThermostatImpl::getDefaultParameters() {
    return {{AndersenThermostat::Temperature(), getOwner().getDefaultTemperature()},
            {AndersenThermostat::CollisionFrequency(), getOwner().getDefaultCollisionFrequency()}};
}

std::vector<std::string> AndersenThermostatImpl::getKernelNames() {
    return {ApplyAndersenThermostatKernel::Name()};
}

vector<vector<int> > AndersenThermostatImpl::calcParticleGroups(const System& system) {
    // First make a list of every other particle to which each particle is connected by a constraint.

    int numParticles = system.getNumParticles();
    vector<vector<int> > particleConstraints(numParticles);
    for (int i = 0; i < system.getNumConstraints(); i++) {
        int particle1, particle2;
        double distance;
        system.getConstraintParameters(i, particle1, particle2, distance);
        particleConstraints[particle1].push_back(particle2);
        particleConstraints[particle2].push_back(particle1);
    }

    // Now tag particles by which molecule they belong to.

    vector<int> particleGroup(numParticles, -1);
    int numGroups = 0;
    for (int i = 0; i < numParticles; i++)
        if (particleGroup[i] == -1)
            tagParticlesInGroup(i, numGroups++, particleGroup, particleConstraints);
    vector<vector<int> > particleIndices(numGroups);
    for (int i = 0; i < numParticles; i++)
        particleIndices[particleGroup[i]].push_back(i);
    return particleIndices;
}

void AndersenThermostatImpl::tagParticlesInGroup(int particle, int group, vector<int>& particleGroup, vector<vector<int> >& particleConstraints) {
    // Recursively tag particles as belonging to a particular group.

    particleGroup[particle] = group;
    for (int constrained : particleConstraints[particle])
        if (particleGroup[constrained] == -1)
            tagParticlesInGroup(constrained, group, particleGroup, particleConstraints);
}