Optimizer.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
 
#include "Eigen.h"
#include "ObjectiveFunction.h"
#include "Parameters.h"
 
#include "EonLogger.h"
 
namespace eonc {




struct OptimizerConfig {
  Parameters::optimizer_options_t opts;
  double finiteDifference{0.01};
  bool bowlBreakout{false};
  PotType potential{PotType::LJ};
 
  static OptimizerConfig fromParams(const Parameters &p) {
    return {p.optimizer_options(), p.main_options().finiteDifference,
            p.saddle_search_options().confine_positive.bowl_breakout,
            p.potential_options().potential};
  }
};
 
class Optimizer {
private:
  const OptType m_otype;
 
protected:
  const OptimizerConfig m_optConfig;
  std::shared_ptr<ObjectiveFunction> m_objf;
 
public:
  Optimizer(std::shared_ptr<ObjectiveFunction> a_objf,
            const OptimizerConfig &a_config)
      : m_otype{a_config.opts.method}, m_optConfig{a_config}, m_objf{a_objf} {
    EONC_LOG_WARNING(
        "You should explicitly set an optimizer while constructing the "
        "optimizer!!\n Defaulting to opt_method from the parameters");
  }
  Optimizer(std::shared_ptr<ObjectiveFunction> a_objf, OptType a_optype,
            const OptimizerConfig &a_config)
      : m_otype{a_optype}, m_optConfig{a_config}, m_objf{a_objf} {}
 
  // Backward-compat constructors
  [[deprecated("Pass OptimizerConfig directly")]]
  Optimizer(std::shared_ptr<ObjectiveFunction> a_objf,
            const Parameters &a_params)
      : Optimizer(a_objf, OptimizerConfig::fromParams(a_params)) {}
  [[deprecated("Pass OptimizerConfig directly")]]
  Optimizer(std::shared_ptr<ObjectiveFunction> a_objf, OptType a_optype,
            const Parameters &a_params)
      : Optimizer(a_objf, a_optype, OptimizerConfig::fromParams(a_params)) {}
 
  virtual ~Optimizer() = default;
  virtual int step(double a_maxMove) = 0;
  virtual int run(size_t a_maxIterations, double a_maxMove) = 0;
};
 
namespace helpers::create {
[[nodiscard]] std::unique_ptr<Optimizer>
mkOptim(std::shared_ptr<ObjectiveFunction> a_objf, OptType a_otype,
        const Parameters &a_params);
}
 
} // namespace eonc