ODF.h

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#pragma once
 
#include <particleContainer/adapter/ODFCellProcessor.h>
#include "Domain.h"
#include "parallel/DomainDecompBase.h"
#include "particleContainer/ParticleContainer.h"
#include "plugins/PluginBase.h"
 
class ODF : public PluginBase {
public:
    void init(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, Domain* domain) override;
    void readXML(XMLfileUnits& xmlconfig) override;
    void afterForces(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
                     unsigned long simstep) override;
    void endStep(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, Domain* domain,
                 unsigned long simstep) override;
    void reset();
    void collect(DomainDecompBase* domainDecomp);
    void calculateOrientation(const array<double, 3> &simBoxSize,
                              const Molecule &mol1,
                              const Molecule &mol2,
                              const array<double, 3> &orientationVector1);
    void output(Domain* domain, long unsigned timestep);
    void finish(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, Domain* domain) override{};
    std::string getPluginName() override { return std::string("ODF"); }
    static PluginBase* createInstance() { return new ODF(); }
 
private:
    bool _readStartingStep;
    unsigned long _writeFrequency;      // Write frequency for all profiles -> Length of recording frame before output
    unsigned long _initStatistics;      // Timesteps to skip at start of the simulation
    unsigned long _recordingTimesteps;  // Record every Nth timestep during recording frame
    unsigned _phi1Increments;
    unsigned _phi2Increments;
    unsigned _gammaIncrements;
    unsigned _numPairs;
    unsigned _numComponents;
    unsigned long _numElements;
    double _shellCutOff;
 
    std::string _outputPrefix;
 
    std::vector<unsigned long> _ODF11;
    std::vector<unsigned long> _ODF12;
    std::vector<unsigned long> _ODF21;
    std::vector<unsigned long> _ODF22;
    // thread buffers to avoid race conditions
    std::vector<std::vector<unsigned long>> _threadLocalODF11;
    std::vector<std::vector<unsigned long>> _threadLocalODF12;
    std::vector<std::vector<unsigned long>> _threadLocalODF21;
    std::vector<std::vector<unsigned long>> _threadLocalODF22;
 
    std::unique_ptr<ODFCellProcessor> _cellProcessor;
};