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

constraint on dihedral angle formed by 4 points More...

#include <BigBinConstraint.hh>

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List of all members.

Public Member Functions

virtual std::string type () const
 Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class.
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.
void score (XYZ_Func const &xyz, EnergyMap const &, EnergyMap &emap) const
 Calculates a score for this constraint using XYZ_Func, and puts the UNWEIGHTED score into emap. Although the current set of weights currently is provided, Constraint objects should put unweighted scores into emap because the ScoreFunction will do the weighting itself.
void fill_f1_f2 (AtomID const &, XYZ_Func const &xyz, Vector &, Vector &, EnergyMap const &) const
 Fill the f1 and f2 vectors, necessary for considering the derivative this constraint during minimization. (someone please reference Bill Wedermeyer's paper here, as I'm in an airport and can't fill it in myself!)
 BigBinConstraint (AtomID C0, AtomID N1, AtomID CA1, AtomID C1, AtomID N2, AtomID CA2, char bin, ScoreType scotype=dihedral_constraint)
 c-tor
 BigBinConstraint ()
 BigBinConstraint (Size const res, char const bin, core::Real const sdev)
Size natoms () const
 Returns the number of atoms involved in defining this constraint. If the constraint doesn't depend on particular atoms (e.g. a residue type constraint) this function can return zero.
AtomID const & atom (Size const n) const
 Returns the AtomID referred to by index.
virtual 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.
void read_def (std::istream &in, pose::Pose const &pose, FuncFactory const &func_factory)
 one line definition "BigBin res_number bin_char sdev"
char bin () const
Size res () const
Real sdev () const

Detailed Description

constraint on dihedral angle formed by 4 points


Constructor & Destructor Documentation

core::scoring::constraints::BigBinConstraint::BigBinConstraint ( AtomID  C0,
AtomID  N1,
AtomID  CA1,
AtomID  C1,
AtomID  N2,
AtomID  CA2,
char  bin,
ScoreType  scotype = dihedral_constraint 
) [inline]

c-tor

core::scoring::constraints::BigBinConstraint::BigBinConstraint ( ) [inline]

Referenced by clone().

core::scoring::constraints::BigBinConstraint::BigBinConstraint ( Size const  res,
char const  bin,
core::Real const  sdev 
) [inline]

Member Function Documentation

AtomID const& core::scoring::constraints::BigBinConstraint::atom ( Size const  index) const [inline, virtual]

Returns the AtomID referred to by index.

Note that this function isn't actually used by the constraint scoring machenery. If you're calling it on a generic Constraint (as opposed to specifically on a derived class) you're probably doing something wrong.

Implements core::scoring::constraints::Constraint.

char core::scoring::constraints::BigBinConstraint::bin ( ) const [inline]
virtual ConstraintOP core::scoring::constraints::BigBinConstraint::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.

Implements core::scoring::constraints::Constraint.

References BigBinConstraint().

void core::scoring::constraints::BigBinConstraint::fill_f1_f2 ( AtomID const &  atom,
XYZ_Func const &  xyz_func,
Vector F1,
Vector F2,
EnergyMap const &  weights 
) const [virtual]

Fill the f1 and f2 vectors, necessary for considering the derivative this constraint during minimization. (someone please reference Bill Wedermeyer's paper here, as I'm in an airport and can't fill it in myself!)

Implements core::scoring::constraints::Constraint.

References core::sequence::end.

Size core::scoring::constraints::BigBinConstraint::natoms ( ) const [inline, virtual]

Returns the number of atoms involved in defining this constraint. If the constraint doesn't depend on particular atoms (e.g. a residue type constraint) this function can return zero.

Note that this function isn't actually used by the constraint scoring machenery. If you're calling it on a generic Constraint (as opposed to specifically on a derived class) you're probably doing something wrong.

Implements core::scoring::constraints::Constraint.

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

one line definition "BigBin res_number bin_char sdev"

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

References core::chemical::ResidueType::atom_index(), core::pose::Pose::residue_type(), and core::pose::Pose::total_residue().

Size core::scoring::constraints::BigBinConstraint::res ( ) const [inline]
void core::scoring::constraints::BigBinConstraint::score ( XYZ_Func const &  xyz_func,
EnergyMap const &  weights,
EnergyMap emap 
) const [virtual]

Calculates a score for this constraint using XYZ_Func, and puts the UNWEIGHTED score into emap. Although the current set of weights currently is provided, Constraint objects should put unweighted scores into emap because the ScoreFunction will do the weighting itself.

Implements core::scoring::constraints::Constraint.

References core::sequence::end.

Real core::scoring::constraints::BigBinConstraint::sdev ( ) const [inline]
void core::scoring::constraints::BigBinConstraint::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::Constraint.

virtual std::string core::scoring::constraints::BigBinConstraint::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::Constraint.


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