Rosetta 3.4
Public Member Functions | Protected Attributes
core::io::raw_data::DecoyStruct Class Reference

#include <DecoyStruct.hh>

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List of all members.

Public Member Functions

 DecoyStruct (Size const nres_in)
 DecoyStruct ()
 DecoyStruct (core::pose::Pose const &pose, std::string tag="empty_tag", bool fa=false)
void resize (Size const nres_in)
 Resize this silent-struct to the appropriate number of residues.
 ~DecoyStruct ()
void fill_pose (core::pose::Pose &pose)
 Fill a Pose with the conformation information in this RawStruct and the FA_STANDARD ResidueTypeSet. This is a virtual method which must be implemented by classes derived from RawStruct.
void fill_pose (core::pose::Pose &pose, core::chemical::ResidueTypeSet const &residue_set)
 Fill a Pose with the conformation information in this RawStruct and the ResidueTypeSet provided by the caller. This is a virtual method which must be implemented by classes derived from RawStruct.
virtual void print_conformation (std::ostream &output) const
 Print the conformation information contained in this object to the given ozstream.
virtual Real get_debug_rmsd ()
 calculates the RMSD between the C-alpha atoms of a Pose built from the torsions in this DecoyStruct and the C-alpha atoms from this DecoyStruct.
bool fullatom () const
 data getters/setters
Real phi (unsigned int seqpos) const
Real psi (unsigned int seqpos) const
Real omega (unsigned int seqpos) const
char secstruct (unsigned int seqpos) const
utility::vector1< Realchi (unsigned int seqpos) const
Vector coords (unsigned int seqpos) const
void fullatom (bool fullatom)
void phi (unsigned int seqpos, Real phi)
void psi (unsigned int seqpos, Real psi)
void omega (unsigned int seqpos, Real omega)
void secstruct (unsigned int seqpos, char ss)
void chi (unsigned int seqpos, utility::vector1< Real > chis)
void coords (unsigned int seqpos, Vector coords)

Protected Attributes

bool fullatom_
utility::vector1< char > secstruct_
utility::vector1< Realphi_
utility::vector1< Realpsi_
utility::vector1< Realomega_
utility::vector1
< utility::vector1< Real > > 
chi_
utility::vector1< Vectorcoords_

Constructor & Destructor Documentation

core::io::raw_data::DecoyStruct::DecoyStruct ( Size const  nres_in) [inline]
core::io::raw_data::DecoyStruct::DecoyStruct ( ) [inline]
core::io::raw_data::DecoyStruct::DecoyStruct ( core::pose::Pose const &  pose,
std::string  tag = "empty_tag",
bool  fa = false 
)
core::io::raw_data::DecoyStruct::~DecoyStruct ( ) [inline]

Member Function Documentation

utility::vector1< Real > core::io::raw_data::DecoyStruct::chi ( unsigned int  seqpos) const [inline]

References chi_.

void core::io::raw_data::DecoyStruct::chi ( unsigned int  seqpos,
utility::vector1< Real chis 
) [inline]

References chi_.

void core::io::raw_data::DecoyStruct::coords ( unsigned int  seqpos,
Vector  coords 
) [inline]

References coords(), and coords_.

Vector core::io::raw_data::DecoyStruct::coords ( unsigned int  seqpos) const [inline]

References coords_.

Referenced by coords().

void core::io::raw_data::DecoyStruct::fill_pose ( core::pose::Pose pose) [virtual]

Fill a Pose with the conformation information in this RawStruct and the FA_STANDARD ResidueTypeSet. This is a virtual method which must be implemented by classes derived from RawStruct.

Implements core::io::raw_data::RawStruct.

References core::chemical::CENTROID, core::chemical::FA_STANDARD, fullatom(), core::chemical::ChemicalManager::get_instance(), and core::chemical::ChemicalManager::residue_type_set().

Referenced by get_debug_rmsd().

void core::io::raw_data::DecoyStruct::fill_pose ( core::pose::Pose pose,
core::chemical::ResidueTypeSet const &  residue_set 
) [virtual]
bool core::io::raw_data::DecoyStruct::fullatom ( ) const [inline]

data getters/setters

References fullatom_.

Referenced by DecoyStruct(), fill_pose(), and fullatom().

void core::io::raw_data::DecoyStruct::fullatom ( bool  fullatom) [inline]

References fullatom(), and fullatom_.

Real core::io::raw_data::DecoyStruct::get_debug_rmsd ( ) [virtual]

calculates the RMSD between the C-alpha atoms of a Pose built from the torsions in this DecoyStruct and the C-alpha atoms from this DecoyStruct.

Reimplemented from core::io::raw_data::RawStruct.

References coords_, and fill_pose().

void core::io::raw_data::DecoyStruct::omega ( unsigned int  seqpos,
Real  omega 
) [inline]

References omega(), and omega_.

Real core::io::raw_data::DecoyStruct::omega ( unsigned int  seqpos) const [inline]

References omega_.

Referenced by omega().

void core::io::raw_data::DecoyStruct::phi ( unsigned int  seqpos,
Real  phi 
) [inline]

References phi(), and phi_.

Real core::io::raw_data::DecoyStruct::phi ( unsigned int  seqpos) const [inline]

References phi_.

Referenced by phi().

void core::io::raw_data::DecoyStruct::print_conformation ( std::ostream &  output) const [virtual]

Print the conformation information contained in this object to the given ozstream.

Reimplemented from core::io::raw_data::RawStruct.

References chi_, coords_, core::io::raw_data::RawStruct::decoy_tag_, fullatom_, core::io::raw_data::RawStruct::nres_, omega_, phi_, psi_, and secstruct_.

Referenced by core::io::raw_data::DecoyFileData::write_struct().

Real core::io::raw_data::DecoyStruct::psi ( unsigned int  seqpos) const [inline]

References psi_.

Referenced by psi().

void core::io::raw_data::DecoyStruct::psi ( unsigned int  seqpos,
Real  psi 
) [inline]

References psi(), and psi_.

void core::io::raw_data::DecoyStruct::resize ( Size const  nres_in)

Resize this silent-struct to the appropriate number of residues.

References chi_, coords_, core::io::raw_data::RawStruct::nres_, omega_, phi_, psi_, and secstruct_.

Referenced by DecoyStruct().

char core::io::raw_data::DecoyStruct::secstruct ( unsigned int  seqpos) const [inline]

References secstruct_.

void core::io::raw_data::DecoyStruct::secstruct ( unsigned int  seqpos,
char  ss 
) [inline]

References secstruct_.


Member Data Documentation


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