core::optimization::AtomTreeMinimizer Class Reference

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

#include <AtomTreeMinimizer.hh>

Public Member Functions
	AtomTreeMinimizer ()
virtual	~AtomTreeMinimizer ()
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

(

)

core::optimization::AtomTreeMinimizer::~AtomTreeMinimizer ( )

virtual

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

Do consistency checks for minimizer setup.

References core::id::D, core::kinematics::MoveMap::dof_id_begin(), core::kinematics::MoveMap::dof_id_end(), core::kinematics::MoveMap::get(), core::optimization::MinimizerOptions::min_type(), nonideal, core::scoring::ScoreFunction::ready_for_nonideal_scoring(), core::id::THETA, and TR.

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::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(), runtime_assert, core::optimization::NumericalDerivCheckResult::send_to_stdout(), core::optimization::AtomTreeMultifunc::set_deriv_check_result(), core::scoring::Energies::set_use_nblist(), core::optimization::MinimizerMap::setup(), core::scoring::ScoreFunction::setup_for_minimizing(), basic::t_debug, and core::optimization::MinimizerOptions::use_nblist().

Referenced by core::util::rebuild_disulfide().

Member Data Documentation

NumericalDerivCheckResultOP core::optimization::AtomTreeMinimizer::deriv_check_result_

private

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

• src/core/optimization/AtomTreeMinimizer.hh
• src/core/optimization/AtomTreeMinimizer.cc