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core::io::AtomInformation Struct Reference

#include <AtomInformation.hh>

Public Member Functions

 AtomInformation ()
 default constructor to initialize all values (except the connected indices) More...
 

Public Attributes

bool isHet
 
int serial
 
std::string name
 
char altLoc
 
std::string resName
 
char chainID
 
int resSeq
 
char iCode
 
core::Real x
 
core::Real y
 
core::Real z
 
core::Real occupancy
 
core::Real temperature
 
std::string segmentID
 
std::string element
 
signed short int formalcharge
 
int terCount
 
std::string chem_comp_type
 our best mapping to mmcif chem_comp.type More...
 
utility::vector1< core::Sizeconnected_indices
 List of lower-numbered atoms that this atom is connected to. More...
 
utility::vector1
< core::chemical::BondName
connected_orders
 bond order list that matches connected_indices More...
 

Detailed Description

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::AtomInformation::AtomInformation ( )
inline

default constructor to initialize all values (except the connected indices)

Member Data Documentation

char core::io::AtomInformation::altLoc
char core::io::AtomInformation::chainID
std::string core::io::AtomInformation::chem_comp_type
utility::vector1< core::Size > core::io::AtomInformation::connected_indices
utility::vector1< core::chemical::BondName > core::io::AtomInformation::connected_orders
std::string core::io::AtomInformation::element
signed short int core::io::AtomInformation::formalcharge

Referenced by core::io::operator<<().

char core::io::AtomInformation::iCode
bool core::io::AtomInformation::isHet
std::string core::io::AtomInformation::name
core::Real core::io::AtomInformation::occupancy
std::string core::io::AtomInformation::resName
int core::io::AtomInformation::resSeq
std::string core::io::AtomInformation::segmentID
int core::io::AtomInformation::serial
core::Real core::io::AtomInformation::temperature
int core::io::AtomInformation::terCount
core::Real core::io::AtomInformation::x
core::Real core::io::AtomInformation::y
core::Real core::io::AtomInformation::z

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