Program Listing for File fire.hpp

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#ifndef __fire__hpp__
#define __fire__hpp__

#include <iostream>

#include "minimizerclass.hpp"
#include "../rng/rng.hpp"
#include "../utils/fromstring.hpp"
#include "../potentials/computeforceclass.hpp"
#include "../evolver/evolverclass.hpp"

class MinimizerMeshFIRE : public MinimizerClass
{
public:
  MinimizerMeshFIRE(SystemClass &system, EvolverClass &evolver) : MinimizerClass(system, evolver)
  {
    m_name = "fire";
    m_type = "minimizer";
    this->set_default_properties();
  }
  ~MinimizerMeshFIRE() {}

  void set_default_properties(void) override
  {
    m_nmin = 5;
    m_finc = 1.1;
    m_fdec = 0.5;
    m_alpha_start = 0.1;
    m_falpha = 0.99;
    m_ftol = 1e-1;
    m_etol = 1e-3;
    m_energy_total = 0.0;
    m_old_energy = 0.0;
    m_dE = 0.0;
    m_fnorm = 0.0;
    m_dt = 0.005;
    m_dT_max = m_dt;
    m_dT_set = m_dt / 10.0;
    m_run_minsteps = 10;
    m_converged = false;
    m_n_since_negative = m_nmin + 1;
    m_n_since_start = 0;
    m_alpha = m_alpha_start;
    m_max_iter = 10000;
  }

  void update_time_step_parameters(void)
  {
    m_dT_max = m_dt;
    m_dT_set = m_dt / 10.0;
  }
  using MinimizerClass::set_property;
  void set_property(std::map<std::string, std::string> &value_map) override
  {
    for (const auto &item : value_map)
    {
      if (item.first.compare("max_iter") == 0)
      {
        m_max_iter = util::from_string_int(item.second);
      }
      else if (item.first.compare("dt") == 0)
      {
        m_dt = util::from_string_double(item.second);
        this->update_time_step_parameters();
      }
      else if (item.first.compare("ftol") == 0)
      {
        m_ftol = util::from_string_double(item.second);
      }
      else if (item.first.compare("etol") == 0)
      {
        m_etol = util::from_string_double(item.second);
      }
      else if (item.first.compare("Finc") == 0)
      {
        auto double_val = util::from_string_double(item.second);
        if (!(double_val > 1.0))
        {
          std::string message = "Finc = " + util::to_string(double_val) + ". Fdec need to be greater than 1.0";
          this->print_warning_calling(message);
        }
        m_finc = util::from_string_double(item.second);
      }
      else if (item.first.compare("Fdec") == 0)
      {
        auto double_val = util::from_string_double(item.second);
        if (!(double_val < 1.0 && double_val >= 0.0))
        {
          std::string message = "Fdec = " + util::to_string(double_val) + ". Fdec need to be smaller than 1.0";
          this->print_warning_calling(message);
        }
        m_fdec = double_val;
      }
      else if (item.first.compare("AlphaStart") == 0)
      {
        auto double_val = util::from_string_double(item.second);
        if (!(double_val < 1.0 && double_val > 0.0))
        {
          std::string message = "AlphaStart = " + util::to_string(double_val) + ". AlphaStart need to be smaller than 1.0";
          this->print_warning_calling(message);
        }
        m_alpha_start = double_val;
      }
      else if (item.first.compare("Falpha") == 0)
      {
        auto double_val = util::from_string_double(item.second);
        if (!(double_val < 1.0 && double_val > 0.0))
        {
          std::string message = "Falpha = " + util::to_string(double_val) + ". Falpha need to be smaller than 1.0";
          this->print_warning_calling(message);
        }
        m_falpha = double_val;
      }

      else
        this->print_warning_property_name(item.first);
    }
  }
  bool is_satisfied(void) { return m_converged; }
  std::map<std::string, std::string> get_info(void) override
  {
    std::map<std::string, std::string> value;
    value["name"] = util::to_string(this->get_name());
    value["dt"] = util::to_string(m_dt);
    value["ftol"] = util::to_string(m_ftol);
    value["etol"] = util::to_string(m_etol);
    value["fnorm"] = util::to_string(m_fnorm);
    value["dE"] = util::to_string(m_dE);
    value["energy"] = util::to_string(m_energy_total);
    value["n_since_start"] = util::to_string(m_n_since_start);
    value["alpha"] = util::to_string(m_alpha);
    value["is_satisfy"] = (this->is_satisfied() ? "true" : "false");
    return value;
  }

  void reset(void);
  void poststep1(void);
  void poststep2(void);
  void poststep3(void);
  void minimize(void) override;

private:
  unsigned int m_max_iter;
  unsigned int m_nmin, m_n_since_negative, m_n_since_start, m_run_minsteps;
  double m_finc, m_fdec, m_alpha_start, m_alpha, m_falpha, m_ftol, m_etol, m_energy_total, m_old_energy, m_dE, m_fnorm, m_dT_max, m_dT_set;
  bool m_converged;
  double m_dt;
};

#endif