core::optimization::SingleResidueMultifunc Class Reference

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

#include <SingleResidueMultifunc.hh>

Inheritance diagram for core::optimization::SingleResidueMultifunc:

Collaboration 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, graph::GraphCOP packer_neighbor_graph_in, bool const deriv_check_in=false, bool const deriv_check_verbose_in=false)
virtual	~SingleResidueMultifunc ()
virtual Real	operator() (Multivec const &vars) const
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)
virtual	~AtomTreeMultifunc ()
	Destructor. More...
virtual void	dfunc (Multivec const &vars, Multivec &dE_dvars) const
void	set_deriv_check_result (NumericalDerivCheckResultOP deriv_check_result)
virtual void	dump (Multivec const &vars, Multivec const &vars2) const
	Error state reached – derivative does not match gradient. More...
Public Member Functions inherited from core::optimization::Multifunc
virtual	~Multifunc ()
	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_
graph::GraphCOP	packer_neighbor_graph_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::pointer::ReferenceCount	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

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.

Definition at line 43 of file SingleResidueMultifunc.hh.

Member Typedef Documentation

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

private

Definition at line 45 of file SingleResidueMultifunc.hh.

Constructor & Destructor Documentation

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

Definition at line 40 of file SingleResidueMultifunc.cc.

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

virtual

Definition at line 54 of file SingleResidueMultifunc.cc.

Member Function Documentation

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

virtual

Reimplemented from core::optimization::AtomTreeMultifunc.

Definition at line 58 of file SingleResidueMultifunc.cc.

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(), core::optimization::AtomTreeMultifunc::min_map_, packer_neighbor_graph_, core::optimization::AtomTreeMultifunc::pose(), core::optimization::AtomTreeMultifunc::pose_, core::pose::Pose::residue(), rsd_id_, core::optimization::AtomTreeMultifunc::score_function(), core::optimization::AtomTreeMultifunc::score_function_, core::pose::Pose::scoring_begin(), core::pose::Pose::scoring_end(), and core::scoring::ScoreFunction::weights().

Member Data Documentation

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

private

Definition at line 68 of file SingleResidueMultifunc.hh.

Referenced by operator()().

Size core::optimization::SingleResidueMultifunc::rsd_id_

private

Definition at line 67 of file SingleResidueMultifunc.hh.

Referenced by operator()().

---

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

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