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

#include <COMCoordinateConstraint.hh>

Public Member Functions

 COMCoordinateConstraint ()
 null constructor More...
 
 COMCoordinateConstraint (utility::vector1< AtomID > const &atms, Vector const &COM_target, Real stdv, Real interval, scoring::ScoreType scoretype=scoring::coordinate_constraint)
 ctor from atom list + input pose More...
 
 COMCoordinateConstraint (utility::vector1< AtomID > const &atms, Vector const &COM_target, Real stdv, scoring::ScoreType scoretype=scoring::coordinate_constraint)
 
 COMCoordinateConstraint (utility::vector1< AtomID > const &atms, Vector const &COM_target, scoring::ScoreType scoretype=scoring::coordinate_constraint)
 
virtual
scoring::constraints::ConstraintOP 
clone () const
 
virtual
scoring::constraints::ConstraintOP 
remapped_clone (pose::Pose const &src, pose::Pose const &dest, id::SequenceMappingCOP smap) const
 
void score (scoring::func::XYZ_Func const &xyz, scoring::EnergyMap const &, scoring::EnergyMap &emap) const
 
void setup_for_scoring (scoring::func::XYZ_Func const &xyz, scoring::ScoreFunction const &scfxn) const
 
void setup_for_derivatives (scoring::func::XYZ_Func const &xyz, scoring::ScoreFunction const &scfxn) const
 
virtual void fill_f1_f2 (AtomID const &atom, scoring::func::XYZ_Func const &xyz, Vector &F1, Vector &F2, scoring::EnergyMap const &weights) const
 
std::string type () const
 
Size natoms () const
 
virtual
scoring::constraints::ConstraintOP 
remap_resid (id::SequenceMapping const &) const
 
AtomID const & atom (Size const n) const
 
void show (std::ostream &out) const
 
void show_def (std::ostream &out, pose::Pose const &pose) const
 
void read_def (std::istream &in, pose::Pose const &pose, scoring::func::FuncFactory const &func_factory)
 Format should look like: Dunbrack seqpos_ rot_vec_pos_ rot_bin_ bonus_. More...
 
Size show_violations (std::ostream &out, pose::Pose const &pose, Size verbose_level, Real threshold=1.0) const
 

Private Attributes

Vector dCOM_
 
Vector COM_target_
 
utility::vector1< AtomIDatms_
 
Real stdv_
 
Real interval_
 

Constructor & Destructor Documentation

protocols::constraints_additional::COMCoordinateConstraint::COMCoordinateConstraint ( )
inline

null constructor

References constraints, coordinate_constraint, and scoring.

Referenced by remapped_clone().

protocols::constraints_additional::COMCoordinateConstraint::COMCoordinateConstraint ( utility::vector1< AtomID > const &  atms,
Vector const &  COM_target,
Real  stdv,
Real  interval,
scoring::ScoreType  scoretype = scoring::coordinate_constraint 
)

ctor from atom list + input pose

c-tor

protocols::constraints_additional::COMCoordinateConstraint::COMCoordinateConstraint ( utility::vector1< AtomID > const &  atms,
Vector const &  COM_target,
Real  stdv,
scoring::ScoreType  scoretype = scoring::coordinate_constraint 
)
protocols::constraints_additional::COMCoordinateConstraint::COMCoordinateConstraint ( utility::vector1< AtomID > const &  atms,
Vector const &  COM_target,
scoring::ScoreType  scoretype = scoring::coordinate_constraint 
)

Member Function Documentation

id::AtomID const & protocols::constraints_additional::COMCoordinateConstraint::atom ( Size const  n) const
virtual
virtual scoring::constraints::ConstraintOP protocols::constraints_additional::COMCoordinateConstraint::clone ( ) const
inlinevirtual
void protocols::constraints_additional::COMCoordinateConstraint::fill_f1_f2 ( AtomID const &  atom,
scoring::func::XYZ_Func const &  xyz,
Vector F1,
Vector F2,
scoring::EnergyMap const &  weights 
) const
virtual
Size protocols::constraints_additional::COMCoordinateConstraint::natoms ( ) const
virtual
void protocols::constraints_additional::COMCoordinateConstraint::read_def ( std::istream &  in,
pose::Pose const &  pose,
scoring::func::FuncFactory const &  func_factory 
)

Format should look like: Dunbrack seqpos_ rot_vec_pos_ rot_bin_ bonus_.

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

virtual scoring::constraints::ConstraintOP protocols::constraints_additional::COMCoordinateConstraint::remap_resid ( id::SequenceMapping const &  ) const
inlinevirtual
scoring::constraints::ConstraintOP protocols::constraints_additional::COMCoordinateConstraint::remapped_clone ( pose::Pose const &  src,
pose::Pose const &  dest,
id::SequenceMappingCOP  smap 
) const
virtual
void protocols::constraints_additional::COMCoordinateConstraint::score ( scoring::func::XYZ_Func const &  xyz,
scoring::EnergyMap const &  ,
scoring::EnergyMap emap 
) const
virtual
void protocols::constraints_additional::COMCoordinateConstraint::setup_for_derivatives ( scoring::func::XYZ_Func const &  xyz,
scoring::ScoreFunction const &  scfxn 
) const

References setup_for_scoring().

void protocols::constraints_additional::COMCoordinateConstraint::setup_for_scoring ( scoring::func::XYZ_Func const &  xyz,
scoring::ScoreFunction const &  scfxn 
) const
void protocols::constraints_additional::COMCoordinateConstraint::show ( std::ostream &  out) const
virtual
void protocols::constraints_additional::COMCoordinateConstraint::show_def ( std::ostream &  out,
pose::Pose const &  pose 
) const
Size protocols::constraints_additional::COMCoordinateConstraint::show_violations ( std::ostream &  out,
pose::Pose const &  pose,
Size  verbose_level,
Real  threshold = 1.0 
) const
std::string protocols::constraints_additional::COMCoordinateConstraint::type ( ) const
virtual

Member Data Documentation

utility::vector1< AtomID > protocols::constraints_additional::COMCoordinateConstraint::atms_
private
Vector protocols::constraints_additional::COMCoordinateConstraint::COM_target_
private

Referenced by remapped_clone(), and score().

Vector protocols::constraints_additional::COMCoordinateConstraint::dCOM_
mutableprivate

Referenced by fill_f1_f2(), and score().

Real protocols::constraints_additional::COMCoordinateConstraint::interval_
private

Referenced by remapped_clone(), and score().

Real protocols::constraints_additional::COMCoordinateConstraint::stdv_
private

Referenced by remapped_clone(), and score().


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