Thermostat.h

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#pragma once
#include "ParticleContainer.h"
#include <cmath>
 
class Thermostat {
  private:
    int dimension{2};
 
    double kineticEnergy{0.0};
 
    double temperature{0.0};
 
    double scalingFactor{1.0};
 
    double T_init{0.0};
 
    double T_target{0.0};
 
    int n_thermostat{1000};
 
    double delta_T{INFINITY};
 
    bool limitScaling{false};
 
    bool initBrownianMotion{true};
 
    bool nanoFlow{false};
 
    std::array<double, 3> avg_velocity{0, 0, 0};
 
    ParticleContainer &particles;
 
  public:
    explicit Thermostat(ParticleContainer &particles);
 
    Thermostat(ParticleContainer &particles, int dimension, double T_init, int n_thermostat, double T_target,
               double delta_T, bool initBrownianMotion, bool nanoFlow = false);
 
    ~Thermostat();
 
    void initialize(int dimension, double T_init, int n_thermostat, double T_target, double delta_T,
                    bool initBrownianMotion, bool nanoFlow = false, bool limitScaling = false);
 
    void initializeBrownianMotion();
 
    void calculateKineticEnergy();
 
    void calculateTemp();
 
    void calculateScalingFactor();
 
    void calculateThermalMotions();
 
    void updateSystemTemp(int currentStep);
 
    double getKineticEnergy() const;
 
    double getTemp() const;
 
    double getInitTemp() const;
 
    double getTargetTemp() const;
 
    double getDeltaT() const;
 
    double getScalingFactor() const;
 
    bool doScalingLimit() const;
 
    int getTimestep() const;
 
    bool getNanoflow() const;
 
    ParticleContainer &getParticles() const;
 
    bool operator==(const Thermostat &other) const;
};