core::optimization::SingleResidueMultifunc Class Reference

A streamlined AtomTreeMultifunc designed specifically for RTMIN. More...

#include <SingleResidueMultifunc.hh>

Inheritance diagram for core::optimization::SingleResidueMultifunc:

Public Member Functions
	SingleResidueMultifunc (pose::Pose &pose_in, Size const rsd_id_in, MinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, utility::graph::GraphCOP packer_neighbor_graph_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
	~SingleResidueMultifunc () override
Real	operator() (Multivec const &vars) const override
Public Member Functions inherited from core::optimization::AtomTreeMultifunc
	AtomTreeMultifunc (pose::Pose &pose_in, MinimizerMap &min_map_in, scoring::ScoreFunction const &scorefxn_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
	~AtomTreeMultifunc () override
	Destructor. More...
void	dfunc (Multivec const &vars, Multivec &dE_dvars) const override
void	set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result)
void	dump (Multivec const &vars, Multivec const &vars2) const override
	Error state reached – derivative does not match gradient. 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 Types
typedef AtomTreeMultifunc	parent

Private Attributes
Size	rsd_id_
utility::graph::GraphCOP	packer_neighbor_graph_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::VirtualBase	parent
Protected Member Functions inherited from core::optimization::AtomTreeMultifunc
pose::Pose &	pose () const
	non-const since pose_ is modified by calls to operator() More...
MinimizerMap const &	min_map () const
scoring::ScoreFunction const &	score_function () const
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

A streamlined AtomTreeMultifunc designed specifically for RTMIN.

Evaluates only the energies between the specified residue and the rest of the Pose, assuming the nbr_atoms do not move (as in rotamer trials and repacking). Could probably be sped up further with a customized dfunc(). DFPMIN seems to spend most of its time in func() rather than dfunc(), so there's not as much to gain there anyway.

Member Typedef Documentation

parent

typedef AtomTreeMultifunc core::optimization::SingleResidueMultifunc::parent

private

Constructor & Destructor Documentation

SingleResidueMultifunc()

core::optimization::SingleResidueMultifunc::SingleResidueMultifunc	(	pose::Pose &	pose_in,
		Size const	rsd_id_in,
		MinimizerMap &	min_map_in,
		scoring::ScoreFunction const &	scorefxn_in,
		utility::graph::GraphCOP	packer_neighbor_graph_in,
		bool const	deriv_check_in = false,
		bool const	deriv_check_verbose_in = false
	)

~SingleResidueMultifunc()

core::optimization::SingleResidueMultifunc::~SingleResidueMultifunc ( )

overridedefault

Member Function Documentation

operator()()

Real core::optimization::SingleResidueMultifunc::operator() ( Multivec const &  vars ) const

overridevirtual

Reimplemented from core::optimization::AtomTreeMultifunc.

References core::scoring::ScoreFunction::all_energies_begin(), core::scoring::ScoreFunction::all_energies_end(), core::optimization::MinimizerMap::copy_dofs_to_pose(), core::scoring::EMapVector::dot(), core::pose::Pose::energies(), core::scoring::ScoreFunction::eval_cd_1b(), core::scoring::ScoreFunction::eval_cd_2b(), core::scoring::ScoreFunction::eval_ci_1b(), core::scoring::ScoreFunction::eval_ci_2b(), core::scoring::ScoreFunction::eval_intrares_energy(), core::scoring::Energies::long_range_container(), core::scoring::ScoreFunction::long_range_energies_begin(), core::scoring::ScoreFunction::long_range_energies_end(), core::optimization::AtomTreeMultifunc::min_map(), packer_neighbor_graph_, core::optimization::AtomTreeMultifunc::pose(), core::pose::Pose::residue(), rsd_id_, protocols::hybridization::score, core::optimization::AtomTreeMultifunc::score_function(), core::pose::Pose::scoring_begin(), core::pose::Pose::scoring_end(), and core::scoring::ScoreFunction::weights().

Member Data Documentation

packer_neighbor_graph_

utility::graph::GraphCOP core::optimization::SingleResidueMultifunc::packer_neighbor_graph_

private

Referenced by operator()().

rsd_id_

Size core::optimization::SingleResidueMultifunc::rsd_id_

private

Referenced by operator()().

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

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