Rosetta 3.4
Public Types | Public Member Functions
core::scoring::constraints::Constraints Class Reference

#include <Constraints.hh>

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List of all members.

Public Types

typedef id::AtomID AtomID
typedef conformation::Residue Residue
typedef conformation::Conformation Conformation
typedef
ConstraintCOPs::const_iterator 
const_iterator

Public Member Functions

 Constraints ()
 Constraints (Constraints const &)
ConstraintsOP clone () const
Constraints const & operator= (Constraints const &)
void setup_for_scoring (XYZ_Func const &xyz_func, ScoreFunction const &scfxn) const
void setup_for_derivatives (XYZ_Func const &xyz_func, ScoreFunction const &scfxn) const
void residue_pair_energy (Residue const &rsd1, Residue const &rsd2, EnergyMap const &weights, EnergyMap &emap) const
 will fail if Residues dont contain all the necessary atoms
void intra_residue_energy (Residue const &rsd, EnergyMap const &weights, EnergyMap &emap) const
 will fail if Residue doesnt contain all the necessary atoms
void conformation_energy (Conformation const &conformation, EnergyMap const &weights, EnergyMap &emap) const
void eval_intrares_atom_derivative (id::AtomID const &atom_id, conformation::Residue const &residue, EnergyMap const &weights, Vector &F1, Vector &F2) const
 Evaluate derivatives giving the Constraint objects held within this object a single residue. Warning: if this Constraints object contains Constraint objects that operate on other residues besides the one being given them, then this function will cause the program to exit.
void eval_respair_atom_derivative (id::AtomID const &atom_id, conformation::Residue const &residue1, conformation::Residue const &residue2, EnergyMap const &weights, Vector &F1, Vector &F2) const
 Evaluate derivatives giving the Constraint objects held within this object two residues. Warning: if this Constraints object contains Constraint objects that operate on other residues besides the two being given them, then this function will cause the program to exit.
void eval_ws_atom_derivative (AtomID const &atom_id, Conformation const &conformation, EnergyMap const &weights, Vector &F1, Vector &F2) const
 Evaluate derivatives giving the Constraint objects held within this object the entire Conformation (a whole structure, ws) with which to work.
void add_constraint (ConstraintCOP cst)
bool remove_constraint (ConstraintCOP cst, bool object_comparison)
 Returns true iff the constraint was successfully found and removed.
const_iterator begin () const
const_iterator end () const
void show (std::ostream &out)
void show_definition (std::ostream &out, pose::Pose const &pose) const
virtual Size show_violations (std::ostream &out, pose::Pose const &pose, Size verbose_level, core::Real threshold=1)
Size size () const
void clear ()
ConstraintCOPs const & constraints () const

Member Typedef Documentation

typedef ConstraintCOPs::const_iterator core::scoring::constraints::Constraints::const_iterator

Constructor & Destructor Documentation

core::scoring::constraints::Constraints::Constraints ( )

Referenced by clone().

core::scoring::constraints::Constraints::Constraints ( Constraints const &  other)

Member Function Documentation

void core::scoring::constraints::Constraints::add_constraint ( ConstraintCOP  cst)
Constraints::const_iterator core::scoring::constraints::Constraints::begin ( ) const
void core::scoring::constraints::Constraints::clear ( )
ConstraintsOP core::scoring::constraints::Constraints::clone ( ) const

References Constraints().

void core::scoring::constraints::Constraints::conformation_energy ( Conformation const &  conformation,
EnergyMap const &  weights,
EnergyMap emap 
) const
ConstraintCOPs const& core::scoring::constraints::Constraints::constraints ( ) const [inline]
Constraints::const_iterator core::scoring::constraints::Constraints::end ( ) const
void core::scoring::constraints::Constraints::eval_intrares_atom_derivative ( id::AtomID const &  atom_id,
conformation::Residue const &  residue,
EnergyMap const &  weights,
Vector F1,
Vector F2 
) const

Evaluate derivatives giving the Constraint objects held within this object a single residue. Warning: if this Constraints object contains Constraint objects that operate on other residues besides the one being given them, then this function will cause the program to exit.

References core::scoring::constraints::Constraint::fill_f1_f2().

void core::scoring::constraints::Constraints::eval_respair_atom_derivative ( id::AtomID const &  atom_id,
conformation::Residue const &  residue1,
conformation::Residue const &  residue2,
EnergyMap const &  weights,
Vector F1,
Vector F2 
) const

Evaluate derivatives giving the Constraint objects held within this object two residues. Warning: if this Constraints object contains Constraint objects that operate on other residues besides the two being given them, then this function will cause the program to exit.

References core::scoring::constraints::Constraint::fill_f1_f2().

void core::scoring::constraints::Constraints::eval_ws_atom_derivative ( id::AtomID const &  atom_id,
conformation::Conformation const &  conformation,
EnergyMap const &  weights,
Vector F1,
Vector F2 
) const

Evaluate derivatives giving the Constraint objects held within this object the entire Conformation (a whole structure, ws) with which to work.

References core::scoring::constraints::Constraint::fill_f1_f2().

Referenced by core::scoring::constraints::ConstraintSet::deprecated_eval_atom_derivative(), and core::scoring::constraints::ConstraintSet::eval_multibody_atom_derivative().

void core::scoring::constraints::Constraints::intra_residue_energy ( Residue const &  rsd,
EnergyMap const &  weights,
EnergyMap emap 
) const

will fail if Residue doesnt contain all the necessary atoms

will fail if Residues dont contain all the necessary atoms

Constraints const & core::scoring::constraints::Constraints::operator= ( Constraints const &  rhs)
bool core::scoring::constraints::Constraints::remove_constraint ( ConstraintCOP  cst,
bool  object_comparison 
)

Returns true iff the constraint was successfully found and removed.

If this list contains the same constraint multiple times, only one copy of it is removed. I can't imagine *why* that scenario would ever come up, but still... flo jan '11 added object_comparison bool that triggers removal of constraint if the actual constraints are identical, even though they're different objects

Referenced by core::scoring::constraints::ConstraintSet::remove_constraint().

void core::scoring::constraints::Constraints::residue_pair_energy ( Residue const &  rsd1,
Residue const &  rsd2,
EnergyMap const &  weights,
EnergyMap emap 
) const

will fail if Residues dont contain all the necessary atoms

Referenced by core::scoring::constraints::ConstraintSet::residue_pair_energy().

void core::scoring::constraints::Constraints::setup_for_derivatives ( XYZ_Func const &  xyz_func,
ScoreFunction const &  scfxn 
) const
void core::scoring::constraints::Constraints::setup_for_scoring ( XYZ_Func const &  xyz_func,
ScoreFunction const &  scfxn 
) const
void core::scoring::constraints::Constraints::show ( std::ostream &  out)
void core::scoring::constraints::Constraints::show_definition ( std::ostream &  out,
pose::Pose const &  pose 
) const
Size core::scoring::constraints::Constraints::show_violations ( std::ostream &  out,
pose::Pose const &  pose,
Size  verbose_level,
core::Real  threshold = 1 
) [virtual]
Size core::scoring::constraints::Constraints::size ( ) const

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