VirialProfile.h

//
// Created by Kruegener on 1/15/2019.
//
 
#ifndef MARDYN_VIRIAL_H
#define MARDYN_VIRIAL_H
 
#include "ProfileBase.h"
#include "plugins/SpatialProfile.h"
 
/* @brief VirialProfile is writing a special 1D output in Y dimension and does therefore
     * not call the normal writeMatrix function. The output is always the same, regardless
     * of cartesian or cylindrical sampling. For this output, pressures in x,y,z and the pressure differential in
     * y-direction are computed in each layer and output as one line. There is therefore no spatial resolution
     * inside the layer.
     * Each line is: y-value, PD, PX, PY, PZ
     *
     * VirialProfile also depends on a DensityProfile, which is triggered automatically
*/
class VirialProfile : public ProfileBase {
public:
    VirialProfile(DensityProfile* densProf) :
            _densityProfile{densProf}, _local3dProfile(), _global3dProfile() {};
 
    ~~VirialProfile() = default;
 
    void record(Molecule& mol, unsigned long uID) final {
        for (unsigned short d = 0; d < 3; d++) {
            _local3dProfile[uID][d] += mol.Vi(d);
        }
    }
 
    void collectAppend(DomainDecompBase* domainDecomp, unsigned long uID) final {
        for (unsigned short d = 0; d < 3; d++) {
            domainDecomp->collCommAppendDouble(_local3dProfile[uID][d]);
        }
    }
 
    void collectRetrieve(DomainDecompBase* domainDecomp, unsigned long uID) final {
        for (unsigned short d = 0; d < 3; d++) {
            _global3dProfile[uID][d] = domainDecomp->collCommGetDouble();
        }
    }
 
    void output(string prefix, long unsigned accumulatedDatasets) final;
 
    void reset(unsigned long uID) final {
        for (unsigned d = 0; d < 3; d++) {
            _local3dProfile[uID][d] = 0.0;
            _global3dProfile[uID][d] = 0.0;
        }
    }
 
    int comms() final { return 3; }
 
private:
    DensityProfile* _densityProfile;
 
    // Local 3D Profile
    std::map<unsigned, std::array<double, 3>> _local3dProfile;
    // Global 3D Profile
    std::map<unsigned, std::array<double, 3>> _global3dProfile;
 
    // Only needed because its abstract, all output handled by output()
    void writeDataEntry(unsigned long uID, ofstream& outfile) const final {};
 
};
 
 
#endif //MARDYN_VIRIAL_H