core::io::pdb::AtomInformation Class Reference

A class that contains information for individual atoms. More...

#include <file_data.hh>

Public Member Functions
	AtomInformation ()
	default constructor to initialize all values More...

Public Attributes
bool	isHet
	For now, all member names have the same names as fields in PDB standard. More...
int	serial
String	name
char	altLoc
String	resName
char	chainID
int	resSeq
char	iCode
double	x
double	y
double	z
double	occupancy
double	temperature
String	element
int	terCount

Friends
std::ostream &	operator<< (std::ostream &os, AtomInformation const &ai)
	Debug printing, serializing to Tracer like object. More...

Detailed Description

A class that contains information for individual atoms.

Only fields that are present in the PDB file will be initialized; others will have the default value. This class basically reflects the structure of 'ATOM' lines in PDB file format.

Constructor & Destructor Documentation

core::io::pdb::AtomInformation::AtomInformation ( )

inline

default constructor to initialize all values

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  os, AtomInformation const &  ai  )

friend

Debug printing, serializing to Tracer like object.

Member Data Documentation

char core::io::pdb::AtomInformation::altLoc

Referenced by core::io::pdb::FileData::append_residue(), and core::io::pdb::PDB_DReader::createFileData().

char core::io::pdb::AtomInformation::chainID

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

String core::io::pdb::AtomInformation::element

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

char core::io::pdb::AtomInformation::iCode

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

bool core::io::pdb::AtomInformation::isHet

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

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

String core::io::pdb::AtomInformation::name

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::convert_nucleic_acid_atom_name_to_standard(), core::io::pdb::convert_nucleic_acid_atom_names_to_standard(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), core::io::pdb::FileData::randomize_missing_coords(), and core::io::pdb::FileData::update_atom_information_based_on_occupancy().

double core::io::pdb::AtomInformation::occupancy

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), core::io::pdb::FileData::randomize_missing_coords(), and core::io::pdb::FileData::update_atom_information_based_on_occupancy().

String core::io::pdb::AtomInformation::resName

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

int core::io::pdb::AtomInformation::resSeq

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

int core::io::pdb::AtomInformation::serial

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

double core::io::pdb::AtomInformation::temperature

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), and core::io::pdb::PDB_DReader::createRecords().

int core::io::pdb::AtomInformation::terCount

Referenced by core::io::pdb::PDB_DReader::createFileData().

double core::io::pdb::AtomInformation::x

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

double core::io::pdb::AtomInformation::y

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

double core::io::pdb::AtomInformation::z

Referenced by core::io::pdb::FileData::append_residue(), core::io::pdb::FileData::create_working_data(), core::io::pdb::PDB_DReader::createFileData(), core::io::pdb::PDB_DReader::createRecords(), and core::io::pdb::FileData::randomize_missing_coords().

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

• symlinks/rosetta/src/core/io/pdb/file_data.hh