Program Listing for File integratorclass.hpp

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* MIT License                                                                       *
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* Copyright (c) 2023 Dr. Daniel Alejandro Matoz Fernandez                           *
*               fdamatoz@gmail.com                                                  *
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#ifndef __integratorclass__hpp__
#define __integratorclass__hpp__

#include <memory>
#include <iostream>

#include "../types/globaltypes.hpp"
#include "../utils/fromstring.hpp"
#include "../system/systemclass.hpp"
#include "../box/pbc.hpp"
#include <pybind11/pybind11.h>
namespace py = pybind11;


class IntegratorClass
{
public:
  IntegratorClass(SystemClass &system) : _system(system)
  {
  }
  virtual ~IntegratorClass()
  {
  }
  virtual void prestep(void) = 0;
  virtual void poststep(void) = 0;
  void set_temperature(const real &_T)
  {
    T = fabs(_T);
    update_temperature_parameters();
  }
  virtual void update_temperature_parameters() {}

  real get_temperature(void) const { return T; }
  virtual void set_time_step(const real &_dt)
  {
    dt = fabs(_dt);
    update_time_step_parameters();
  }
  virtual void update_time_step_parameters() {}
  real get_time_step(void) const { return dt; }
  std::string get_name(void) { return name; }
  std::string get_type(void) { return type; }

  virtual void set_default_properties(void) = 0;
  virtual void set_property(std::map<std::string, std::map<std::pair<std::string, std::string>, std::string>> &value_map) { this->print_warning_calling("map<string, map<pair<string, string>, string>> "); };
  virtual void set_property(std::map<std::string, std::map<std::string, std::string>> &value_map) { this->print_warning_calling("map<string, map<string, string>>"); };
  virtual void set_property(std::map<std::string, std::string> &value_map) { this->print_warning_calling("std::map<std::string, std::string>"); }
  void print_warning_calling(const std::string &message) { py::print("integrator ", name, " cannot be called with ", message); }
  void print_warning_property_name(const std::string &message) { py::print("parameter ", message, " is not part of ", name, "-", type, " integrator"); }

protected:
  SystemClass &_system;
  std::string name;
  std::string type;
  real T;
  real dt;
};

typedef std::shared_ptr<IntegratorClass> IntegratorClass_ptr;

#endif