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Public Member Functions | Private Attributes | List of all members
core::io::ResidueInformation Class Reference

#include <ResidueInformation.hh>

Public Member Functions

 ResidueInformation ()
 default constructor to initialize all values More...
 
 ResidueInformation (AtomInformation const &ai)
 Initialize the resName/chainID/etc. data from an atom, but do not add the atom to the atoms_ array. More...
 
bool operator== (ResidueInformation const &that) const
 
bool operator!= (ResidueInformation const &that) const
 
std::string const & resName () const
 
char chainID () const
 
int resSeq () const
 
char iCode () const
 
int terCount () const
 
std::string const & segmentID () const
 
std::string const & rosetta_resName () const
 
void resName (std::string const &setting)
 
void chainID (char setting)
 
void resSeq (int setting)
 
void iCode (char setting)
 
void terCount (int setting)
 
void set_xyz (std::string const &atomname, Vector const &vect)
 
void set_temp (std::string const &atomname, core::Real const &val)
 
void segmentID (std::string const &setting)
 
utility::vector1
< AtomInformation > const & 
atoms () const
 
void append_atom (AtomInformation const &atoms)
 
void rename_atom (std::string const &orig_name, std::string const &new_name)
 
void append_atoms (ResidueInformation const &source)
 
std::map< std::string, Vector >
const & 
xyz () const
 A convenience accessor for the coordinates. More...
 
std::map< std::string,
core::Real > const & 
temps () const
 
std::string resid () const
 Returns a short, printable designation for this residue. More...
 

Private Attributes

std::string resName_
 For now, all member names have the same names as fields in PDB standard. More...
 
char chainID_
 
int resSeq_
 
char iCode_
 
int terCount_
 
utility::vector1< AtomInformationatoms_
 
std::map< std::string, Vectorxyz_
 
std::map< std::string, core::Realtemps_
 
std::string segmentID_
 
std::string rosetta_resName_
 Some Residues have a different three letter code in Rosetta versus the PDB. Store that here. More...
 

Detailed Description

Subset of data from "ATOM" lines that is shared by all atoms in a residue.
This class is used for temporary storage of information during Pose building and "unbuilding".

Constructor & Destructor Documentation

core::io::ResidueInformation::ResidueInformation ( )

default constructor to initialize all values

core::io::ResidueInformation::ResidueInformation ( AtomInformation const &  ai)

Initialize the resName/chainID/etc. data from an atom, but do not add the atom to the atoms_ array.

References resName(), and core::io::AtomInformation::resName.

Member Function Documentation

void core::io::ResidueInformation::append_atom ( AtomInformation const &  atoms)
void core::io::ResidueInformation::append_atoms ( ResidueInformation const &  source)

Append all the atoms from the source residue, updating their resName so that they all have the same resName, and so that the xyz_ and temps_ maps are updated.

References atoms_, core::io::AtomInformation::name, core::io::AtomInformation::resName, resName_, core::io::AtomInformation::temperature, temps_, core::io::AtomInformation::x, xyz_, core::io::AtomInformation::y, and core::io::AtomInformation::z.

utility::vector1< AtomInformation > const & core::io::ResidueInformation::atoms ( ) const
char core::io::ResidueInformation::chainID ( ) const
void core::io::ResidueInformation::chainID ( char  setting)

References chainID_.

char core::io::ResidueInformation::iCode ( ) const
void core::io::ResidueInformation::iCode ( char  setting)

References iCode_.

bool core::io::ResidueInformation::operator!= ( ResidueInformation const &  that) const
bool core::io::ResidueInformation::operator== ( ResidueInformation const &  that) const

References chainID_, iCode_, resName_, resSeq_, and terCount_.

void core::io::ResidueInformation::rename_atom ( std::string const &  orig_name,
std::string const &  new_name 
)
std::string core::io::ResidueInformation::resid ( ) const
std::string const & core::io::ResidueInformation::resName ( ) const
void core::io::ResidueInformation::resName ( std::string const &  setting)

References atoms_, resName_, and rosetta_resName_.

int core::io::ResidueInformation::resSeq ( ) const
void core::io::ResidueInformation::resSeq ( int  setting)

References resSeq_.

std::string const & core::io::ResidueInformation::rosetta_resName ( ) const
std::string const & core::io::ResidueInformation::segmentID ( ) const
void core::io::ResidueInformation::segmentID ( std::string const &  setting)

References segmentID_.

void core::io::ResidueInformation::set_temp ( std::string const &  atomname,
core::Real const &  val 
)
void core::io::ResidueInformation::set_xyz ( std::string const &  atomname,
Vector const &  vect 
)

References xyz_.

std::map< std::string, core::Real > const & core::io::ResidueInformation::temps ( ) const

References temps_.

int core::io::ResidueInformation::terCount ( ) const
void core::io::ResidueInformation::terCount ( int  setting)

References terCount_.

std::map< std::string, Vector > const & core::io::ResidueInformation::xyz ( ) const

Member Data Documentation

utility::vector1< AtomInformation > core::io::ResidueInformation::atoms_
private
char core::io::ResidueInformation::chainID_
private

Referenced by chainID(), operator==(), and resid().

char core::io::ResidueInformation::iCode_
private

Referenced by iCode(), operator==(), and resid().

std::string core::io::ResidueInformation::resName_
private

For now, all member names have the same names as fields in PDB standard.

Referenced by append_atoms(), operator==(), and resName().

int core::io::ResidueInformation::resSeq_
private

Referenced by operator==(), resid(), and resSeq().

std::string core::io::ResidueInformation::rosetta_resName_
private

Some Residues have a different three letter code in Rosetta versus the PDB. Store that here.

Referenced by resName(), and rosetta_resName().

std::string core::io::ResidueInformation::segmentID_
private

Referenced by segmentID().

std::map< std::string, core::Real > core::io::ResidueInformation::temps_
private
int core::io::ResidueInformation::terCount_
private

Referenced by operator==(), and terCount().

std::map< std::string, Vector > core::io::ResidueInformation::xyz_
private

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