Rosetta 3.4
Public Member Functions
protocols::constraints_additional::AmbiguousMultiConstraint Class Reference

#include <AmbiguousMultiConstraint.hh>

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List of all members.

Public Member Functions

 AmbiguousMultiConstraint (core::Size num_act_csts)
 Constructor.
 AmbiguousMultiConstraint (core::Size num_act_csts, core::scoring::constraints::ConstraintCOPs &cst_in)
 Constructor.
virtual
core::scoring::constraints::ConstraintOP 
clone () const
 Copies the data from this Constraint into a new object and returns an OP to the new object. Intended to be implemented by derived classes and used by pose.add_constraint.
std::string type () const
 Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class.
void score (core::scoring::constraints::XYZ_Func const &xyz_func, core::scoring::EnergyMap const &weights, core::scoring::EnergyMap &emap) const
 read in constraint defiinition
virtual
core::scoring::constraints::ConstraintOP 
remap_resid (core::id::SequenceMapping const &seqmap) const
 apply a resid remapping to this constraint, returns the remapped constraint Does this return an owning pointer to this constraint or a copy? Documentation would be nice.
void fill_f1_f2 (core::id::AtomID const &atom, core::scoring::constraints::XYZ_Func const &xyz, core::Vector &F1, core::Vector &F2, core::scoring::EnergyMap const &weights) const
 compute atom deriv
void show (std::ostream &out) const
 This method is intended to show the value of the Constraint function evaluated over some reasonable range of values. For example, a constraint between pairs of atoms might show the values of the Constraint function between 4 and 12 angstroms.
Size show_violations (std::ostream &out, core::pose::Pose const &pose, core::Size verbose_level, core::Real threshold=1.0) const
 Prints the violations of this constraint to the given std::ostream. What are violations? It's not defined, and it depends on the constraint and the function! also - wtf is threshold? it was defined as a Size in CoordinateConstraint, I don't know which definition is the right one. Documentation would be nice ...

Constructor & Destructor Documentation

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

Constructor.

Referenced by clone(), and remap_resid().

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

Constructor.


Member Function Documentation

virtual core::scoring::constraints::ConstraintOP protocols::constraints_additional::AmbiguousMultiConstraint::clone ( ) const [inline, virtual]

Copies the data from this Constraint into a new object and returns an OP to the new object. Intended to be implemented by derived classes and used by pose.add_constraint.

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

References AmbiguousMultiConstraint().

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

compute atom deriv

function to minimize the N lowest scoring member constraints

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

core::scoring::constraints::ConstraintOP protocols::constraints_additional::AmbiguousMultiConstraint::remap_resid ( core::id::SequenceMapping const &  ) const [virtual]

apply a resid remapping to this constraint, returns the remapped constraint Does this return an owning pointer to this constraint or a copy? Documentation would be nice.

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

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

void protocols::constraints_additional::AmbiguousMultiConstraint::score ( core::scoring::constraints::XYZ_Func const &  xyz_func,
core::scoring::EnergyMap const &  weights,
core::scoring::EnergyMap emap 
) const [virtual]

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

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

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

void protocols::constraints_additional::AmbiguousMultiConstraint::show ( std::ostream &  ) const [virtual]

This method is intended to show the value of the Constraint function evaluated over some reasonable range of values. For example, a constraint between pairs of atoms might show the values of the Constraint function between 4 and 12 angstroms.

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

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

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

Prints the violations of this constraint to the given std::ostream. What are violations? It's not defined, and it depends on the constraint and the function! also - wtf is threshold? it was defined as a Size in CoordinateConstraint, I don't know which definition is the right one. Documentation would be nice ...

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

References core::scoring::constraints::MultiConstraint::member_constraints(), and type().

std::string protocols::constraints_additional::AmbiguousMultiConstraint::type ( ) const [inline, virtual]

Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class.

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

Referenced by show_violations().


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