Rosetta 3.4
Public Member Functions
core::scoring::constraints::AmbiguousNMRConstraint Class Reference

#include <AmbiguousNMRConstraint.hh>

Inheritance diagram for core::scoring::constraints::AmbiguousNMRConstraint:
Inheritance graph
[legend]
Collaboration diagram for core::scoring::constraints::AmbiguousNMRConstraint:
Collaboration graph
[legend]

List of all members.

Public Member Functions

 AmbiguousNMRConstraint (FuncOP func=NULL)
 default Constructor
 AmbiguousNMRConstraint (const ConstraintCOPs &cst_in, FuncOP func)
 Constructor.
virtual 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.
virtual ConstraintOP clone (FuncOP func) const
virtual MultiConstraintOP empty_clone () const
virtual std::string type () const
 Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class.
virtual void score (XYZ_Func const &xyz_func, EnergyMap const &weights, EnergyMap &emap) const
 compute score
virtual core::Real dist (core::pose::Pose const &pose) const
 return the "raw" distance before handed to the FUNC object
virtual core::Real dist (XYZ_Func const &xyz) const
virtual void add_individual_constraint (ConstraintCOP cst_in)
 add individual constraint into AmbiguousNMRConstraint
virtual 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.
virtual void fill_f1_f2 (AtomID const &atom, XYZ_Func const &xyz, Vector &F1, Vector &F2, EnergyMap const &weights) const
 compute atom deriv
virtual Func const & get_func () const
 Returns the Func object associated with this Constraint object.
virtual void read_def (std::istream &data, core::pose::Pose const &pose, FuncFactory const &func_factory)
virtual void show_def (std::ostream &out, pose::Pose const &pose) const
 Prints the definition of a Constraint to the given std::ostream, using the given Pose, and the given FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery. It's also not clear why this method takes a Pose, other than to be symmetric with read_def.
virtual Size show_violations (std::ostream &out, pose::Pose const &pose, Size verbose_level, 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

core::scoring::constraints::AmbiguousNMRConstraint::AmbiguousNMRConstraint ( FuncOP  func = NULL)
core::scoring::constraints::AmbiguousNMRConstraint::AmbiguousNMRConstraint ( const ConstraintCOPs cst_in,
FuncOP  func 
)

Member Function Documentation

void core::scoring::constraints::AmbiguousNMRConstraint::add_individual_constraint ( ConstraintCOP  cst_in) [virtual]

add individual constraint into AmbiguousNMRConstraint

Reimplemented from core::scoring::constraints::MultiConstraint.

virtual ConstraintOP core::scoring::constraints::AmbiguousNMRConstraint::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::MultiConstraint.

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

Referenced by empty_clone(), and remap_resid().

virtual ConstraintOP core::scoring::constraints::AmbiguousNMRConstraint::clone ( FuncOP  func) const [inline, virtual]
core::Real core::scoring::constraints::AmbiguousNMRConstraint::dist ( core::pose::Pose const &  ) const [virtual]

return the "raw" distance before handed to the FUNC object

Reimplemented from core::scoring::constraints::Constraint.

References core::pose::Pose::conformation().

Referenced by dist(), fill_f1_f2(), score(), and show_violations().

core::Real core::scoring::constraints::AmbiguousNMRConstraint::dist ( XYZ_Func const &  xyz) const [virtual]
virtual MultiConstraintOP core::scoring::constraints::AmbiguousNMRConstraint::empty_clone ( ) const [inline, virtual]
void core::scoring::constraints::AmbiguousNMRConstraint::fill_f1_f2 ( AtomID const &  atom,
XYZ_Func const &  xyz,
Vector F1,
Vector F2,
EnergyMap const &  weights 
) const [virtual]
virtual Func const& core::scoring::constraints::AmbiguousNMRConstraint::get_func ( ) const [inline, virtual]

Returns the Func object associated with this Constraint object.

Reimplemented from core::scoring::constraints::Constraint.

Referenced by empty_clone(), fill_f1_f2(), remap_resid(), and score().

void core::scoring::constraints::AmbiguousNMRConstraint::read_def ( std::istream &  data,
core::pose::Pose const &  pose,
FuncFactory const &  func_factory 
) [virtual]

read definition of a multiconstraint. Since a MultiConstraint is essentially a vector of

Reimplemented from core::scoring::constraints::MultiConstraint.

References core::scoring::constraints::FuncFactory::new_func().

ConstraintOP core::scoring::constraints::AmbiguousNMRConstraint::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::MultiConstraint.

References AmbiguousNMRConstraint(), clone(), get_func(), and core::scoring::constraints::MultiConstraint::member_constraints_.

void core::scoring::constraints::AmbiguousNMRConstraint::score ( XYZ_Func const &  xyz_func,
EnergyMap const &  weights,
EnergyMap emap 
) const [virtual]
void core::scoring::constraints::AmbiguousNMRConstraint::show_def ( std::ostream &  ,
pose::Pose const &   
) const [virtual]

Prints the definition of a Constraint to the given std::ostream, using the given Pose, and the given FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery. It's also not clear why this method takes a Pose, other than to be symmetric with read_def.

Reimplemented from core::scoring::constraints::MultiConstraint.

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

Size core::scoring::constraints::AmbiguousNMRConstraint::show_violations ( std::ostream &  out,
pose::Pose const &  ,
Size  ,
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::MultiConstraint.

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

virtual std::string core::scoring::constraints::AmbiguousNMRConstraint::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::MultiConstraint.

Referenced by show_def().


The documentation for this class was generated from the following files:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines