Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::constraints_additional::AmbiguousMultiConstraint Class Reference

#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
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
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
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
std::string protocols::constraints_additional::AmbiguousMultiConstraint::type ( ) const
inline

Referenced by show_violations().

Member Data Documentation

core::scoring::constraints::ConstraintCOPs protocols::constraints_additional::AmbiguousMultiConstraint::active_constraints_
mutableprivate
core::Size protocols::constraints_additional::AmbiguousMultiConstraint::num_active_constraints_
private

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


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