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core::optimization::CartesianMinimizer Class Reference

High-level atom tree minimizer class. More...

#include <CartesianMinimizer.hh>

Inheritance diagram for core::optimization::CartesianMinimizer:
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Public Member Functions

 CartesianMinimizer ()
 
 ~CartesianMinimizer () override
 
virtual Real run (pose::Pose &pose, kinematics::MoveMap const &move_map, scoring::ScoreFunction const &scorefxn, MinimizerOptions const &options)
 run minimization and return the final score at minimization's conclusion. Virtual allowing derived classes to mascarade as CartesianMinimizers. Non-const so that it can modify its deriv_check_result_ object. More...
 
NumericalDerivCheckResultOP deriv_check_result () const
 After minimization has concluded, the user may access the deriv-check result, assuming that they have run the CartesianMinimizer with deriv_check = true;. More...
 

Private Attributes

NumericalDerivCheckResultOP deriv_check_result_
 

Detailed Description

High-level atom tree minimizer class.

Constructor & Destructor Documentation

core::optimization::CartesianMinimizer::CartesianMinimizer ( )
default
core::optimization::CartesianMinimizer::~CartesianMinimizer ( )
overridedefault

Member Function Documentation

NumericalDerivCheckResultOP core::optimization::CartesianMinimizer::deriv_check_result ( ) const

After minimization has concluded, the user may access the deriv-check result, assuming that they have run the CartesianMinimizer with deriv_check = true;.

Real core::optimization::CartesianMinimizer::run ( pose::Pose pose,
kinematics::MoveMap const &  move_map,
scoring::ScoreFunction const &  scorefxn,
MinimizerOptions const &  options 
)
virtual

run minimization and return the final score at minimization's conclusion. Virtual allowing derived classes to mascarade as CartesianMinimizers. Non-const so that it can modify its deriv_check_result_ object.

References core::optimization::CartesianMinimizerMap::copy_dofs_from_pose(), core::optimization::MinimizerOptions::deriv_check(), core::optimization::MinimizerOptions::deriv_check_to_stdout(), core::optimization::MinimizerOptions::deriv_check_verbose(), core::optimization::CartesianMinimizerMap::domain_map(), core::pose::Pose::energies(), core::chemical::element::F, core::scoring::ScoreFunction::finalize_after_minimizing(), core::conformation::symmetry::is_symmetric(), core::optimization::MinimizerOptions::min_type(), core::optimization::MinimizerOptions::nblist_auto_update(), core::optimization::CartesianMinimizerMap::ndofs(), core::scoring::ScoreFunction::ready_for_nonideal_scoring(), core::scoring::Energies::reset_nblist(), core::optimization::Minimizer::run(), core::optimization::CartesianMultifunc::set_deriv_check_result(), core::scoring::Energies::set_use_nblist(), core::optimization::CartesianMinimizerMap::setup(), core::scoring::ScoreFunction::setup_for_minimizing(), core::optimization::TR(), and core::optimization::MinimizerOptions::use_nblist().

Referenced by protocols::rna::denovo::movers::RNA_Minimizer::apply(), protocols::minimization_packing::SaneMinMover::apply(), protocols::hybridization::HybridizeProtocol::apply(), protocols::normalmode::NormalModeRelaxMover::apply_on_pose(), protocols::md::CartesianMD::do_minimize(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::final_cartligmin(), protocols::minimization_packing::PertMinMover::min(), protocols::pose_length_moves::PossibleLoop::minimize_loop(), protocols::pose_creation::MergePDBatOverlapMover::minimize_overlap(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::premin_ligand(), protocols::rna::movers::ErraserMinimizerMover::process_entire_pose(), protocols::mpi_refinement::ramp_minpack_loop(), and protocols::mpi_refinement::WorkUnit_Sampler::ramp_minpack_loop2().

Member Data Documentation

NumericalDerivCheckResultOP core::optimization::CartesianMinimizer::deriv_check_result_
private

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