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

This constraint favors creating a pocket suitable for a small-molecule. More...

#include <PocketConstraint.hh>

Public Member Functions

virtual std::string type () const
 
 PocketConstraint ()
 
 PocketConstraint (core::pose::Pose const &pose)
 
 PocketConstraint (const PocketConstraint &old)
 
void init (core::pose::Pose const &pose)
 
core::Size target_res () const
 
virtual ~PocketConstraint ()
 
virtual core::Size natoms () const
 
virtual core::id::AtomID const & atom (core::Size const index) const
 
void show_def (std::ostream &out, core::pose::Pose const &pose) const
 
void read_def (std::istream &in, core::pose::Pose const &pose, core::scoring::func::FuncFactory const &func_factory)
 
virtual void score (core::scoring::func::XYZ_Func const &xyz_func, core::scoring::EnergyMap const &weights, core::scoring::EnergyMap &emap) const
 
virtual void fill_f1_f2 (core::id::AtomID const &, core::scoring::func::XYZ_Func const &, core::Vector &, core::Vector &, core::scoring::EnergyMap const &weights) const
 
virtual
core::scoring::constraints::ConstraintOP 
clone () const
 
void set_target_res (core::pose::Pose const &pose, core::Size new_seqpos)
 
void set_target_res_pdb (core::pose::Pose const &pose, std::string resid)
 
- Public Member Functions inherited from core::scoring::constraints::Constraint
virtual void show (std::ostream &) const
 

Private Attributes

core::Size seqpos_
 
core::Size totalres_
 
core::Size angles_
 
core::Real weight_
 
protocols::pockets::PocketGridOP pocketgrid_
 
utility::vector1< AtomID > atom_ids_
 
bool dumppdb_
 
std::vector
< core::conformation::ResidueOP
residues_
 

Detailed Description

This constraint favors creating a pocket suitable for a small-molecule.

Constructor & Destructor Documentation

protocols::pockets::PocketConstraint::PocketConstraint ( )

References pocket_constraint, and scoring.

Referenced by clone().

protocols::pockets::PocketConstraint::PocketConstraint ( core::pose::Pose const &  pose)
protocols::pockets::PocketConstraint::PocketConstraint ( const PocketConstraint old)
protocols::pockets::PocketConstraint::~PocketConstraint ( )
virtual

Member Function Documentation

virtual core::id::AtomID const& protocols::pockets::PocketConstraint::atom ( core::Size const  index) const
inlinevirtual
core::scoring::constraints::ConstraintOP protocols::pockets::PocketConstraint::clone ( ) const
virtual

References PocketConstraint().

void protocols::pockets::PocketConstraint::fill_f1_f2 ( core::id::AtomID const &  ,
core::scoring::func::XYZ_Func const &  ,
core::Vector ,
core::Vector ,
core::scoring::EnergyMap const &  weights 
) const
virtual
void protocols::pockets::PocketConstraint::init ( core::pose::Pose const &  pose)
virtual core::Size protocols::pockets::PocketConstraint::natoms ( ) const
inlinevirtual
void protocols::pockets::PocketConstraint::read_def ( std::istream &  in,
core::pose::Pose const &  pose,
core::scoring::func::FuncFactory const &  func_factory 
)
void protocols::pockets::PocketConstraint::score ( core::scoring::func::XYZ_Func const &  xyz_func,
core::scoring::EnergyMap const &  weights,
core::scoring::EnergyMap emap 
) const
virtual
void protocols::pockets::PocketConstraint::set_target_res ( core::pose::Pose const &  pose,
core::Size  new_seqpos 
)
void protocols::pockets::PocketConstraint::set_target_res_pdb ( core::pose::Pose const &  pose,
std::string  resid 
)
void protocols::pockets::PocketConstraint::show_def ( std::ostream &  out,
core::pose::Pose const &  pose 
) const
core::Size protocols::pockets::PocketConstraint::target_res ( ) const
inline

References seqpos_.

virtual std::string protocols::pockets::PocketConstraint::type ( ) const
inlinevirtual

Member Data Documentation

core::Size protocols::pockets::PocketConstraint::angles_
private

Referenced by init(), and score().

utility::vector1< AtomID > protocols::pockets::PocketConstraint::atom_ids_
private

Referenced by atom(), and natoms().

bool protocols::pockets::PocketConstraint::dumppdb_
private

Referenced by init(), PocketConstraint(), and score().

protocols::pockets::PocketGridOP protocols::pockets::PocketConstraint::pocketgrid_
mutableprivate
std::vector< core::conformation::ResidueOP > protocols::pockets::PocketConstraint::residues_
private

Referenced by read_def(), and score().

core::Size protocols::pockets::PocketConstraint::seqpos_
private
core::Size protocols::pockets::PocketConstraint::totalres_
private

Referenced by init(), PocketConstraint(), and score().

core::Real protocols::pockets::PocketConstraint::weight_
private

Referenced by init(), read_def(), and score().


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