Model.hpp

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#pragma once
 
#include <ctime>
#include <random>
 
#include "linalg/Linear_algebra.hpp"
#include "mesh/Mesh.hpp"
#include "model/Model.hpp"
#include "model/Record.hpp"
#include "Parameters.hpp"
#include "energy_force/Force.hpp"
 
class OptimizationAlgorithm
{
public:
    bool usingNCG = false;                  
    bool isNCGstuck = false;               
    bool usingRpi = false;                  
    bool isCriteriaSatisfied = false;      
    double trialStepSize = 0.0;            
    int trialIterationInterval = 300;       
    double c1 = 1e-6;                      
    double c2 = 0.001;                     
    double stepThreshold = 1e-15;          
    int nConsecutiveNcgStuck = 0;          
    int nConsecutiveNcgStuckThreshold = 3; 
    double energyDiffThreshold = 1e-5;     
    double forceDiffThreshold = 1e-4;      
 
    OptimizationAlgorithm();
 
    OptimizationAlgorithm(const int trialIterationInterval,
                          const double c1,
                          const double c2,
                          const double stepThreshold);
 
    void reset_NCG_Rpi();
 
    bool disable_NCG_if_stuck_consecutively();
};
 
class Model
{
public:
    struct ThermalFluctuationRecord
    {
        int iteration = 0;
        double temperatureKelvin = 0.0;
        double kBT = 0.0;
        double deltaEnergy = 0.0;
        double acceptanceProbability = 0.0;
        bool accepted = false;
    };
 
    // Geometry, energy, and force
    Mesh& mesh;     
    Record& record; 
    // Optimization
    int iteration;                    
    double stepSize;                  
    OptimizationAlgorithm oa;         
    std::vector<Force> ncgDirection0; 
 
    // Simulated Annealing
    bool isHeating = true;
    int currentCoolingStep = 0;
    int coolingStep = 35;
    int currentHeatingStep = 0;
    int heatingStep = 15;
    double highTemperature = 0.0;
    std::mt19937 thermalRng; 
    int thermalFluctuationAttemptCount = 0; 
    std::vector<ThermalFluctuationRecord> thermalFluctuationRecords; 
 
    Model(Mesh &mesh_, Record &record_);
 
    bool should_continue_optimization();
 
    void determine_trial_step_size();
 
    std::string to_string_current_step();
 
    void update_ncg_direction();
 
    void reset_ncg_direction();
 
    // energy and force
    double linear_search_for_stepsize_to_minimize_energy();
 
    bool simulated_annealing_next_step(bool forceAttempt = false);
 
    void enforce_boundary_conditions_after_coordinate_update();
 
    void update_vertex_using_NCG();
};