Rosetta: core::optimization::symmetry::SymAtomTreeMultifunc Class Reference

Rosetta

Atom tree multifunction class. More...

#include <SymAtomTreeMultifunc.hh>

Inheritance diagram for core::optimization::symmetry::SymAtomTreeMultifunc:

Inheritance graph

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Public Member Functions
	SymAtomTreeMultifunc (pose::Pose &pose_in, SymMinimizerMap &symm_min_map, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)

	~SymAtomTreeMultifunc () override
	Destructor. More...

Real	operator() (Multivec const &vars) const override

void	dfunc (Multivec const &vars, Multivec &dE_dvars) const override

void	dump (Multivec const &vars, Multivec const &vars2) const override
	Error state reached; dump out current pdb. More...

Public Member Functions inherited from core::optimization::Multifunc
	~Multifunc () override=default
	Destructor. More...

virtual bool	abort_min (Multivec const &) const
	Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More...

Private Attributes
pose::Pose &	pose_
	non-const since pose_ is modified by calls to operator() More...

SymMinimizerMap &	symm_min_map_
	non-const since min_map_ is modified by calls to dfunc() More...

scoring::ScoreFunction const &	score_function_

bool	deriv_check_

bool	deriv_check_verbose_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase	parent

Protected Member Functions inherited from core::optimization::Multifunc
	Multifunc ()
	Default constructor. More...

	Multifunc (Multifunc const &)
	Copy constructor. More...

Multifunc &	operator= (Multifunc const &)
	Copy assignment. More...

Detailed Description

Atom tree multifunction class.

Constructor & Destructor Documentation

◆ SymAtomTreeMultifunc()

core::optimization::symmetry::SymAtomTreeMultifunc::SymAtomTreeMultifunc	(	pose::Pose &	pose_in,
		SymMinimizerMap &	symm_min_map,
		scoring::ScoreFunction const &	scorefxn_in,
		bool const	deriv_check_in = `false`,
		bool const	deriv_check_verbose_in = `false`
	)

inline

◆ ~SymAtomTreeMultifunc()

core::optimization::symmetry::SymAtomTreeMultifunc::~SymAtomTreeMultifunc ( )

inlineoverride

Destructor.

Member Function Documentation

◆ dfunc()

void core::optimization::symmetry::SymAtomTreeMultifunc::dfunc	(	Multivec const &	vars,
		Multivec &	dE_dvars
	)		const

overridevirtual

Implements core::optimization::Multifunc.

References core::optimization::symmetry::atom_tree_dfunc(), deriv_check_, deriv_check_verbose_, core::optimization::symmetry::numerical_derivative_check(), pose_, score_function_, and symm_min_map_.

Referenced by dump(), and core::util::getMLweight().

◆ dump()

void core::optimization::symmetry::SymAtomTreeMultifunc::dump	(	Multivec const &	vars,
		Multivec const &	vars2
	)		const

overridevirtual

Error state reached; dump out current pdb.

Useful debugging code that can be re-enabled by changing the boolean variables at the top of this file.

Reimplemented from core::optimization::Multifunc.

References core::scoring::hbonds::HBond::acc_atm(), core::scoring::hbonds::HBond::acc_res(), core::optimization::symmetry::check_hbonds, core::optimization::symmetry::check_rama, core::optimization::symmetry::check_score_components, core::optimization::symmetry::check_score_components_verbose, core::optimization::symmetry::SymMinimizerMap::copy_dofs_to_pose(), core::scoring::Energies::data(), core::optimization::symmetry::debug_inaccurateG, deriv_check_, deriv_check_verbose_, dfunc(), core::scoring::hbonds::HBond::don_hatm(), core::scoring::hbonds::HBond::don_res(), core::pose::Pose::dump_pdb(), core::pose::Pose::energies(), core::scoring::hbonds::HBond::energy(), core::scoring::EnergiesCacheableDataType::HBOND_SET, core::scoring::n_score_types, pose_, score_function_, core::scoring::EMapVector::show_weighted(), symm_min_map_, core::id::to_string(), core::scoring::Energies::total_energies(), core::scoring::hbonds::HBond::weight(), and core::scoring::ScoreFunction::weights().

◆ operator()()

Real core::optimization::symmetry::SymAtomTreeMultifunc::operator() ( Multivec const & vars ) const

overridevirtual

Implements core::optimization::Multifunc.

References core::optimization::symmetry::SymMinimizerMap::copy_dofs_to_pose(), pose_, protocols::hybridization::score, score_function_, and symm_min_map_.

Member Data Documentation

◆ deriv_check_

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_

private

Referenced by dfunc(), and dump().

◆ deriv_check_verbose_

bool core::optimization::symmetry::SymAtomTreeMultifunc::deriv_check_verbose_

private

Referenced by dfunc(), and dump().

◆ pose_

pose::Pose& core::optimization::symmetry::SymAtomTreeMultifunc::pose_

private

non-const since pose_ is modified by calls to operator()

Referenced by dfunc(), dump(), and operator()().

◆ score_function_

scoring::ScoreFunction const& core::optimization::symmetry::SymAtomTreeMultifunc::score_function_

private

Referenced by dfunc(), dump(), and operator()().

◆ symm_min_map_

SymMinimizerMap& core::optimization::symmetry::SymAtomTreeMultifunc::symm_min_map_

private

non-const since min_map_ is modified by calls to dfunc()

Referenced by dfunc(), dump(), and operator()().

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

src/core/optimization/symmetry/SymAtomTreeMultifunc.hh
src/core/optimization/symmetry/SymAtomTreeMultifunc.cc