GaussianDumbbells.cpp

#include <OpenMPCD/CUDA/MPCFluid/Instrumentation/GaussianDumbbells.hpp>
 
#include <OpenMPCD/CUDA/MPCFluid/Instrumentation/FourierTransformedVelocity/Doublets.hpp>
#include <OpenMPCD/CUDA/MPCFluid/Instrumentation/VelocityAutocorrelation/Doublets.hpp>
 
using namespace OpenMPCD::CUDA::MPCFluid::Instrumentation;
 
GaussianDumbbells::GaussianDumbbells(
    const Simulation* const sim, DeviceMemoryManager* const devMemMgr,
    const MPCFluid::GaussianDumbbells* const mpcFluid_)
        : Base(sim->getConfiguration(), mpcFluid_),
          simulation(sim), mpcFluid(mpcFluid_),
          dumbbellBondLengthHistogram("dumbbellBondLengthHistogram", sim->getConfiguration()),
          dumbbellBondLengthSquaredHistogram("dumbbellBondLengthSquaredHistogram", sim->getConfiguration()),
 
          dumbbellBondXHistogram("dumbbellBondXHistogram", sim->getConfiguration()),
          dumbbellBondYHistogram("dumbbellBondYHistogram", sim->getConfiguration()),
          dumbbellBondZHistogram("dumbbellBondZHistogram", sim->getConfiguration()),
 
          dumbbellBondXXHistogram("dumbbellBondXXHistogram", sim->getConfiguration()),
          dumbbellBondYYHistogram("dumbbellBondYYHistogram", sim->getConfiguration()),
          dumbbellBondZZHistogram("dumbbellBondZZHistogram", sim->getConfiguration()),
 
          dumbbellBondXYHistogram("dumbbellBondXYHistogram", sim->getConfiguration()),
 
          dumbbellBondAngleWithFlowDirectionHistogram("dumbbellBondAngleWithFlowDirectionHistogram", sim->getConfiguration()),
          dumbbellBondXYAngleWithFlowDirectionHistogram("dumbbellBondXYAngleWithFlowDirectionHistogram", sim->getConfiguration())
{
    fourierTransformedVelocity = new FourierTransformedVelocity::Doublets(sim, devMemMgr, mpcFluid_);
    velocityAutocorrelation    = new VelocityAutocorrelation::Doublets(sim, devMemMgr, mpcFluid_);
}
 
void GaussianDumbbells::measureSpecific()
{
    static const Vector3D<MPCParticleVelocityType> flowDirection(1, 0, 0);
 
    FP averageBondXX = 0;
    FP averageBondYY = 0;
    FP averageBondZZ = 0;
    for(unsigned int i=0; i<mpcFluid->getParticleCount(); i+=2)
    {
        const RemotelyStoredVector<const MPCParticlePositionType> r_1 = mpcFluid->getPosition(i);
        const RemotelyStoredVector<const MPCParticlePositionType> r_2 = mpcFluid->getPosition(i+1);
 
        const Vector3D<MPCParticlePositionType> R = r_2 - r_1;
 
        dumbbellBondLengthHistogram.fill(R.magnitude());
        dumbbellBondLengthSquaredHistogram.fill(R.magnitudeSquared());
 
        dumbbellBondXHistogram.fill(R.getX());
        dumbbellBondYHistogram.fill(R.getY());
        dumbbellBondZHistogram.fill(R.getZ());
 
        const FP bondXX = R.getX()*R.getX();
        const FP bondYY = R.getY()*R.getY();
        const FP bondZZ = R.getZ()*R.getZ();
 
        dumbbellBondXXHistogram.fill(bondXX);
        dumbbellBondYYHistogram.fill(bondYY);
        dumbbellBondZZHistogram.fill(bondZZ);
 
        dumbbellBondXYHistogram.fill(R.getX()*R.getY());
 
        averageBondXX += bondXX;
        averageBondYY += bondYY;
        averageBondZZ += bondZZ;
 
        const Vector3D<MPCParticlePositionType> R_xy(R.getX(), R.getY(), 0);
        dumbbellBondAngleWithFlowDirectionHistogram.fill(R.getAngle(flowDirection));
        dumbbellBondXYAngleWithFlowDirectionHistogram.fill(R_xy.getAngle(flowDirection));
    }
 
    const unsigned int dumbbellCount = mpcFluid->getParticleCount() / 2;
    averageBondXX /= dumbbellCount;
    averageBondYY /= dumbbellCount;
    averageBondZZ /= dumbbellCount;
 
    dumbbellAverageBondXXVSTime.addPoint(simulation->getMPCTime(), averageBondXX);
    dumbbellAverageBondYYVSTime.addPoint(simulation->getMPCTime(), averageBondYY);
    dumbbellAverageBondZZVSTime.addPoint(simulation->getMPCTime(), averageBondZZ);
}
 
void GaussianDumbbells::saveSpecific(const std::string& rundir) const
{
    dumbbellBondLengthHistogram.save(rundir+"/dumbbellBondLengthHistogram.data");
    dumbbellBondLengthSquaredHistogram.save(rundir+"/dumbbellBondLengthSquaredHistogram.data");
 
    dumbbellBondXHistogram.save(rundir+"/dumbbellBondXHistogram.data");
    dumbbellBondYHistogram.save(rundir+"/dumbbellBondYHistogram.data");
    dumbbellBondZHistogram.save(rundir+"/dumbbellBondZHistogram.data");
 
    dumbbellBondXXHistogram.save(rundir+"/dumbbellBondXXHistogram.data");
    dumbbellBondYYHistogram.save(rundir+"/dumbbellBondYYHistogram.data");
    dumbbellBondZZHistogram.save(rundir+"/dumbbellBondZZHistogram.data");
 
    dumbbellBondXYHistogram.save(rundir+"/dumbbellBondXYHistogram.data");
 
    dumbbellAverageBondXXVSTime.save(rundir+"/dumbbellAverageBondXXVSTime.data", false);
    dumbbellAverageBondYYVSTime.save(rundir+"/dumbbellAverageBondYYVSTime.data", false);
    dumbbellAverageBondZZVSTime.save(rundir+"/dumbbellAverageBondZZVSTime.data", false);
 
    dumbbellBondAngleWithFlowDirectionHistogram.save(rundir+"/dumbbellBondAngleWithFlowDirectionHistogram.data");
    dumbbellBondXYAngleWithFlowDirectionHistogram.save(rundir+"/dumbbellBondXYAngleWithFlowDirectionHistogram.data");
}