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core::optimization::AtomTreeMinimizer Class Reference

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

#include <AtomTreeMinimizer.hh>

Inheritance diagram for core::optimization::AtomTreeMinimizer:
Inheritance graph
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Public Member Functions

 AtomTreeMinimizer ()
 
 ~AtomTreeMinimizer () 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 AtomTreeMinimizers. 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 AtomTreeMinimizer with deriv_check = true;. More...
 
void check_setup (pose::Pose const &pose, kinematics::MoveMap const &move_map, scoring::ScoreFunction const &scorefxn, MinimizerOptions const &options) const
 Do consistency checks for minimizer setup. More...
 

Private Attributes

NumericalDerivCheckResultOP deriv_check_result_
 

Detailed Description

High-level atom tree minimizer class.

Constructor & Destructor Documentation

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

Member Function Documentation

void core::optimization::AtomTreeMinimizer::check_setup ( pose::Pose const &  pose,
kinematics::MoveMap const &  move_map,
scoring::ScoreFunction const &  scorefxn,
MinimizerOptions const &  options 
) const
NumericalDerivCheckResultOP core::optimization::AtomTreeMinimizer::deriv_check_result ( ) const

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

Real core::optimization::AtomTreeMinimizer::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 AtomTreeMinimizers. Non-const so that it can modify its deriv_check_result_ object.

Reimplemented in core::optimization::symmetry::SymAtomTreeMinimizer.

References core::optimization::MinimizerMap::copy_dofs_from_pose(), core::optimization::MinimizerOptions::deriv_check(), core::optimization::MinimizerOptions::deriv_check_to_stdout(), core::optimization::MinimizerOptions::deriv_check_verbose(), core::optimization::MinimizerMap::domain_map(), core::pose::Pose::energies(), core::chemical::element::F, core::scoring::ScoreFunction::finalize_after_minimizing(), core::pose::symmetry::is_symmetric(), core::optimization::MinimizerMap::nangles(), core::optimization::MinimizerOptions::nblist_auto_update(), core::optimization::MinimizerMap::reset_jump_rb_deltas(), core::scoring::Energies::reset_nblist(), core::optimization::Minimizer::run(), core::optimization::AtomTreeMultifunc::set_deriv_check_result(), core::scoring::Energies::set_use_nblist(), core::optimization::MinimizerMap::setup(), core::scoring::ScoreFunction::setup_for_minimizing(), core::scoring::Energies::show(), core::optimization::TR(), and core::optimization::MinimizerOptions::use_nblist().

Referenced by protocols::simple_moves::CombinePoseMover::apply(), protocols::simple_moves::ProlineFixMover::apply(), protocols::rbsegment_relax::IdealizeHelicesMover::apply(), protocols::simple_filters::SAXSScoreFilter::apply(), protocols::abinitio::ResolutionSwitcher::apply(), protocols::rna::denovo::movers::RNA_Minimizer::apply(), protocols::minimization_packing::SaneMinMover::apply(), protocols::hydrate::Hydrate::apply(), protocols::comparative_modeling::LoopRelaxMover::apply(), protocols::hybridization::FoldTreeHybridize::apply(), protocols::hybridization::CartesianSampler::apply_frame(), protocols::normalmode::NormalModeRelaxMover::apply_on_pose(), protocols::pose_creation::MakeJunctionsMover::assign_seq(), protocols::relax::fix_worst_bad_ramas(), protocols::loophash::LoopHashLibrary::graft_loop(), protocols::ligand_docking::ga_ligand_dock::GALigandDock::idealize_and_repack_pose(), protocols::relax::RangeRelaxMover::idealize_pose(), protocols::pose_creation::MergePDBatOverlapMover::merge_junction_sequence(), protocols::pose_length_moves::PossibleLoop::minimize_loop(), protocols::simple_moves::ShakeStructureMover::minimize_with_constraints(), protocols::ligand_docking::ga_ligand_dock::GridScorer::minimizer_loop(), protocols::frag_picker::FragmentCandidate::output_silent(), protocols::pose_creation::MergePDBMover::pack_and_minimize(), protocols::rna::movers::ErraserMinimizerMover::process_entire_pose(), protocols::mpi_refinement::WorkUnit_Sampler::ramp_minpack_loop2(), core::util::rebuild_disulfide(), and protocols::topology_broker::TopologyBroker::switch_to_fullatom().

Member Data Documentation

NumericalDerivCheckResultOP core::optimization::AtomTreeMinimizer::deriv_check_result_
private

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