#include <AmbiguousMultiConstraint.hh>

Public Member Functions
	AmbiguousMultiConstraint (core::Size num_act_csts)
	Constructor. More...

	AmbiguousMultiConstraint (core::Size num_act_csts, core::scoring::constraints::ConstraintCOPs &cst_in)
	Constructor. More...

virtual core::scoring::constraints::ConstraintOP	clone () const

std::string	type () const

void	score (core::scoring::func::XYZ_Func const &xyz_func, core::scoring::EnergyMap const &weights, core::scoring::EnergyMap &emap) const
	read in constraint defiinition More...

virtual core::scoring::constraints::ConstraintOP	remap_resid (core::id::SequenceMapping const &seqmap) const

void	fill_f1_f2 (core::id::AtomID const &atom, core::scoring::func::XYZ_Func const &xyz, core::Vector &F1, core::Vector &F2, core::scoring::EnergyMap const &weights) const
	compute atom deriv More...

void	show (std::ostream &out) const

Size	show_violations (std::ostream &out, core::pose::Pose const &pose, core::Size verbose_level, core::Real threshold=1.0) const

Public Member Functions inherited from core::scoring::constraints::AmbiguousConstraint
	AmbiguousConstraint ()

	AmbiguousConstraint (ConstraintCOPs &cst_in)

virtual MultiConstraintOP	empty_clone () const

void	init_cst_score_types ()

std::string	type () const

void	read_def (std::istream &data, pose::Pose const &pose, func::FuncFactory const &func_factory)

bool	operator== (Constraint const &other) const

void	score (func::XYZ_Func const &xyz_func, EnergyMap const &weights, EnergyMap &emap) const

core::Real	calculate_total_cst_score (EnergyMap const &weights, EnergyMap &emap) const

void	fill_f1_f2 (AtomID const &atom, func::XYZ_Func const &xyz, Vector &F1, Vector &F2, EnergyMap const &weights) const

void	show (std::ostream &out) const

ConstraintCOP	active_constraint () const

Size	show_violations (std::ostream &out, pose::Pose const &pose, Size verbose_level, Real threshold=1.0) const

	MultiConstraint (ScoreType const &t=dof_constraint)

	MultiConstraint (const ConstraintCOPs &cst_in, ScoreType const &t=dof_constraint)

Size	natoms () const

Size	size () const

virtual AtomID const &	atom (Size const n) const

virtual utility::vector1 < core::Size >	residues () const

virtual void	setup_for_scoring (func::XYZ_Func const &, ScoreFunction const &) const

virtual void	add_individual_constraint (ConstraintCOP cst_in)

virtual void	show_def (std::ostream &out, pose::Pose const &pose) const

ConstraintCOPs const &	member_constraints () const

virtual ConstraintOP	remapped_clone (pose::Pose const &, pose::Pose const &, id::SequenceMappingCOP map=NULL) const

void	set_effective_sequence_separation (core::Size setting)

virtual core::Size	choose_effective_sequence_separation (core::kinematics::ShortestPathInFoldTree const &sp, numeric::random::RandomGenerator &)

virtual core::Size	effective_sequence_separation (core::kinematics::ShortestPathInFoldTree const &) const

Private Attributes
core::Size	num_active_constraints_

core::scoring::constraints::ConstraintCOPs	active_constraints_

Additional Inherited Members
Protected Attributes inherited from core::scoring::constraints::AmbiguousConstraint
ConstraintCOPs	member_constraints_

Constructor & Destructor Documentation

protocols::constraints_additional::AmbiguousMultiConstraint::AmbiguousMultiConstraint ( core::Size num_act_csts )

Constructor.

References active_constraints_.

Referenced by clone(), and remap_resid().

protocols::constraints_additional::AmbiguousMultiConstraint::AmbiguousMultiConstraint	(	core::Size	num_act_csts,
		core::scoring::constraints::ConstraintCOPs &	cst_in
	)

Constructor.

References active_constraints_.

Member Function Documentation

virtual core::scoring::constraints::ConstraintOP protocols::constraints_additional::AmbiguousMultiConstraint::clone ( ) const

inlinevirtual

Reimplemented from core::scoring::constraints::AmbiguousConstraint.

References AmbiguousMultiConstraint().

void protocols::constraints_additional::AmbiguousMultiConstraint::fill_f1_f2	(	core::id::AtomID const &	atom,
		core::scoring::func::XYZ_Func const &	xyz,
		core::Vector &	F1,
		core::Vector &	F2,
		core::scoring::EnergyMap const &	weights
	)		const

compute atom deriv

function to minimize the N lowest scoring member constraints

References active_constraints_, num_active_constraints_, and runtime_assert.

core::scoring::constraints::ConstraintOP protocols::constraints_additional::AmbiguousMultiConstraint::remap_resid ( core::id::SequenceMapping const & seqmap ) const

virtual

Reimplemented from core::scoring::constraints::AmbiguousConstraint.

References AmbiguousMultiConstraint(), core::scoring::constraints::AmbiguousConstraint::member_constraints_, and num_active_constraints_.

void protocols::constraints_additional::AmbiguousMultiConstraint::score	(	core::scoring::func::XYZ_Func const &	xyz_func,
		core::scoring::EnergyMap const &	weights,
		core::scoring::EnergyMap &	emap
	)		const

read in constraint defiinition

ScoreFunction, scores all member constraints but only reports the lowest N ones.

compute score

note: this could potentially be made faster if the cur_emap isn't copied, but instead pushed back right away into score_cst_pairs and then score_cst_pairs.last() is handed to the member_it->score() function

References active_constraints_, angle_constraint, atom_pair_constraint, backbone_stub_constraint, begin, core::scoring::constraints::AmbiguousConstraint::calculate_total_cst_score(), constant_constraint, coordinate_constraint, dihedral_constraint, core::scoring::constraints::AmbiguousConstraint::member_constraints(), num_active_constraints_, runtime_assert, and core::scoring::constraints::AmbiguousConstraint::size().

void protocols::constraints_additional::AmbiguousMultiConstraint::show ( std::ostream & out ) const

References begin, and core::scoring::constraints::AmbiguousConstraint::member_constraints().

core::Size protocols::constraints_additional::AmbiguousMultiConstraint::show_violations	(	std::ostream &	out,
		core::pose::Pose const &	pose,
		core::Size	verbose_level,
		core::Real	threshold = `1.0`
	)		const