Rosetta Core  2014.35
Public Member Functions | Private Attributes | List of all members
core::optimization::MinimizerOptions Class Reference

#include <MinimizerOptions.hh>

Public Member Functions

virtual ~MinimizerOptions ()
 Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
 MinimizerOptions (std::string const &min_type_in, Real const minimize_tolerance_in, bool const use_nblist_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
MinimizerOptionsOP clone () const
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
Real minimize_tolerance () const
Realminimize_tolerance ()
void minimize_tolerance (Real minimize_tolerance_in)
bool use_nblist () const
 Indicate whether or not a handful of optimizations regarding the neighbor list have been enabled. More...
void use_nblist (bool use_nblist_in)
 Indicate whether or not a handful of optimizations regarding the neighbor list should be enabled. More...
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)
Real ax_init () const
Real xx_init () const
Real bx_init () const
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)

Private Attributes

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_
Real gmax_cutoff_for_convergence_
Real ax_init_
Real xx_init_
Real bx_init_
Real brent_abs_tolerance_
Real ga_mutation_probability_

Constructor & Destructor Documentation

core::optimization::MinimizerOptions::~MinimizerOptions ( )

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

core::optimization::MinimizerOptions::MinimizerOptions ( std::string const &  min_type_in,
Real const  minimize_tolerance_in,
bool const  use_nblist_in,
bool const  deriv_check_in = false,
bool const  deriv_check_verbose_in = false 

References max_iter_, nblist_auto_update_, option, and user.

Referenced by clone().

Member Function Documentation

Real core::optimization::MinimizerOptions::ax_init ( ) const

References ax_init_.

Real core::optimization::MinimizerOptions::brent_abs_tolerance ( ) const

References brent_abs_tolerance_.

Real core::optimization::MinimizerOptions::bx_init ( ) const

References bx_init_.

MinimizerOptionsOP core::optimization::MinimizerOptions::clone ( ) const
void core::optimization::MinimizerOptions::deriv_check ( bool  deriv_check_in)
bool core::optimization::MinimizerOptions::deriv_check ( ) const

References deriv_check_.

void core::optimization::MinimizerOptions::deriv_check_to_stdout ( bool  setting)
bool core::optimization::MinimizerOptions::deriv_check_to_stdout ( ) const
bool core::optimization::MinimizerOptions::deriv_check_verbose ( ) const
Real core::optimization::MinimizerOptions::ga_mutation_probability ( ) const
void core::optimization::MinimizerOptions::ga_mutation_probability ( Real  p)
Real core::optimization::MinimizerOptions::gmax_cutoff_for_convergence ( ) const
void core::optimization::MinimizerOptions::gmax_cutoff_for_convergence ( Real  gmax_in)
int core::optimization::MinimizerOptions::max_iter ( ) const
void core::optimization::MinimizerOptions::max_iter ( int  n)

References max_iter_.

std::string const & core::optimization::MinimizerOptions::min_type ( ) const
void core::optimization::MinimizerOptions::min_type ( std::string  min_type_in)

References min_type_.

std::string & core::optimization::MinimizerOptions::min_type ( )

References min_type_.

Real core::optimization::MinimizerOptions::minimize_tolerance ( ) const
Real & core::optimization::MinimizerOptions::minimize_tolerance ( )

References minimize_tolerance_.

void core::optimization::MinimizerOptions::minimize_tolerance ( Real  minimize_tolerance_in)

References minimize_tolerance_.

bool core::optimization::MinimizerOptions::nblist_auto_update ( ) const
void core::optimization::MinimizerOptions::nblist_auto_update ( bool  setting)

References nblist_auto_update_.

bool core::optimization::MinimizerOptions::silent ( ) const
void core::optimization::MinimizerOptions::silent ( bool  silent_in)

References silent_.

bool core::optimization::MinimizerOptions::use_nblist ( ) const

Indicate whether or not a handful of optimizations regarding the neighbor list have been enabled.

References use_nblist_.

Referenced by core::optimization::symmetry::SymAtomTreeMinimizer::run(), core::optimization::CartesianMinimizer::run(), and core::optimization::AtomTreeMinimizer::run().

void core::optimization::MinimizerOptions::use_nblist ( bool  use_nblist_in)

Indicate whether or not a handful of optimizations regarding the neighbor list should be enabled.

The neighbor list is based on the move map. It includes any atoms that can be moved by the minimizer plus their neighbors. This list is not updated during minimization. All scores for atoms and atom pairs outside the neighbor list are held fixed. All scores for atoms and atom pairs within the list are not cached (usually they would be), since it assumed that they will be changing rapidly. These optimizations are effective when a large number of small moves are being made. You may prefer to enable this option when minimizing in fullatom mode, and to disable it in centroid mode.

I wrote this docstring after I reading through a bunch of code to figure out what this option meant, but I don't have any expertise with the minimizer. So the above represents my understanding of this option, but there could very well be errors or misstatements.
See also

References use_nblist_.

Real core::optimization::MinimizerOptions::xx_init ( ) const

References xx_init_.

Member Data Documentation

Real core::optimization::MinimizerOptions::ax_init_

Referenced by ax_init().

Real core::optimization::MinimizerOptions::brent_abs_tolerance_

Referenced by brent_abs_tolerance().

Real core::optimization::MinimizerOptions::bx_init_

Referenced by bx_init().

bool core::optimization::MinimizerOptions::deriv_check_

Referenced by clone(), and deriv_check().

bool core::optimization::MinimizerOptions::deriv_check_to_stdout_

Referenced by clone(), and deriv_check_to_stdout().

bool core::optimization::MinimizerOptions::deriv_check_verbose_

Referenced by clone(), and deriv_check_verbose().

Real core::optimization::MinimizerOptions::ga_mutation_probability_

Referenced by ga_mutation_probability().

Real core::optimization::MinimizerOptions::gmax_cutoff_for_convergence_
int core::optimization::MinimizerOptions::max_iter_

Referenced by max_iter(), and MinimizerOptions().

std::string core::optimization::MinimizerOptions::min_type_

Referenced by clone(), and min_type().

Real core::optimization::MinimizerOptions::minimize_tolerance_

Referenced by clone(), and minimize_tolerance().

bool core::optimization::MinimizerOptions::nblist_auto_update_
bool core::optimization::MinimizerOptions::silent_

Referenced by silent().

bool core::optimization::MinimizerOptions::use_nblist_

Referenced by clone(), and use_nblist().

Real core::optimization::MinimizerOptions::xx_init_

Referenced by xx_init().

The documentation for this class was generated from the following files: