Optimizer.cpp

Go to the documentation of this file.

/*
** 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
*/
#include "eon/Optimizer.h"
#include "eon/BaseStructures.h"
#include "eon/ConjugateGradients.h"
#include "eon/FIRE.h"
#include "eon/LBFGS.h"
#include "eon/Quickmin.h"
#include "eon/SteepestDescent.h"
#ifdef WITH_XTSCI
#include "eon/XtsciOptimizer.h"
#endif
 
namespace eonc::helpers::create {
std::unique_ptr<Optimizer> mkOptim(std::shared_ptr<ObjectiveFunction> a_objf,
                                   OptType a_otype,
                                   const Parameters &a_params) {
  switch (a_otype) {
  case OptType::FIRE: {
    return std::make_unique<FIRE>(a_objf, a_params);
  }
  case OptType::QM: {
    return std::make_unique<Quickmin>(a_objf, a_params);
  }
  case OptType::CG: {
    return std::make_unique<ConjugateGradients>(a_objf, a_params);
  }
  case OptType::LBFGS: {
    return std::make_unique<LBFGS>(a_objf, a_params);
  }
  case OptType::SD: {
    return std::make_unique<SteepestDescent>(a_objf, a_params);
  }
#ifdef WITH_XTSCI
  case OptType::XTSCI: {
    return std::make_unique<XtsciOptimizer>(a_objf, a_params);
  }
#else
  case OptType::XTSCI: {
    throw std::runtime_error(
        "[Optimizer] opt_method=xtsci needs -Dwith_xtsci=true");
  }
#endif
  case OptType::None: {
    throw std::runtime_error("[Optimizer] Cannot create None");
  }
  case OptType::Unknown: {
    throw std::runtime_error("[Optimizer] Cannot create Unknown");
  }
  default: {
    throw std::runtime_error("Unsupported optimization type");
  }
  }
}
} // namespace eonc::helpers::create