MinimizerOptions.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   core/optimization/MinimizerOptions.hh
/// @brief  Minimizer options class
/// @author Phil Bradley


#ifndef INCLUDED_core_optimization_MinimizerOptions_hh
#define INCLUDED_core_optimization_MinimizerOptions_hh

#include <core/optimization/MinimizerOptions.fwd.hh>

#include <core/types.hh>

// C++ headers
#include <string>

#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>

namespace core {
namespace optimization {

class MinimizerOptions : public utility::pointer::ReferenceCount {

public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~MinimizerOptions();
  /////////////////////////////////////////////////////////////////////////////
  // c-tor's -- might want to add a number of c-tors or a string-switched
  // c-tor to replicate the dependence of, eg, xx_init on the current
  // func_switch setting

  MinimizerOptions(
    std::string const & min_type_in,
    Real const minimize_tolerance_in,
    bool const use_nblist_in, // see core/scoring/NeighborList.hh
    bool const deriv_check_in = false,
    bool const deriv_check_verbose_in = false
  );

  ///
  MinimizerOptionsOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // high-level params

  // the min-type, eg "dfpmin", "linmin"
  std::string const &
  min_type() const;

  void
  min_type( std::string min_type_in );

  std::string &
  min_type();

  void
  deriv_check( bool deriv_check_in );

  void
  deriv_check_to_stdout( bool setting );

  bool
  deriv_check() const;

  bool
  deriv_check_verbose() const;

  bool
  deriv_check_to_stdout() const;

  // the tolerance for dfpmin, dfpmin_atol etc
  Real
  minimize_tolerance() const;

  Real &
  minimize_tolerance();

  void
  minimize_tolerance( Real minimize_tolerance_in );

  bool
  use_nblist() const;

  void
  use_nblist( bool use_nblist_in );


  bool
  nblist_auto_update() const;

  void
  nblist_auto_update( bool setting );

  bool
  silent() const;

  void
  silent( bool silent_in );

  Real
  gmax_cutoff_for_convergence() const;

  void
  gmax_cutoff_for_convergence( Real gmax_in );

  /////////////////////////////////////////////////////////////////////////////
  // low-level params

  // bracketing params for linmin
  Real
  ax_init() const;

  Real
  xx_init() const;

  Real
  bx_init() const;


  // abs tolerance for brent
  Real
  brent_abs_tolerance() const;

  int max_iter() const;
  void max_iter(int n);

  Real ga_mutation_probability() const;
  void ga_mutation_probability(Real p);


  ///////
  // data

private:
  int max_iter_;

  std::string min_type_;

  Real minimize_tolerance_;

  bool use_nblist_;
  bool nblist_auto_update_;

  bool deriv_check_;
  bool deriv_check_verbose_;
  bool deriv_check_to_stdout_;

  bool silent_;  // no minimizer output

  Real gmax_cutoff_for_convergence_;  // armijo line min: only converge if max grad < this value 
                                      //    defaults to 1.0

  Real ax_init_;
  Real xx_init_;
  Real bx_init_;

  Real brent_abs_tolerance_;

  Real ga_mutation_probability_;

}; // MinimizerOptions


} // namespace optimization
} // namespace core


#endif // INCLUDED_core_optimization_MinimizerOptions_HH