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PdbAtomEntry Class Reference

#include <gromacs/topology/atoms.h>

Description

Contains information for a single particle in a PDB file.

Currently only supports ATOM/HETATM lines, as well as anisotropy information.

Public Member Functions

 PdbAtomEntry (PdbRecordType type, int pdbAtomNumber, char alternativeLocation, const std::string &atomName)
 Construct full structure without anisotropy information, bfactor or occupancy.
 
 PdbAtomEntry (PdbRecordType type, int pdbAtomNumber, char alternativeLocation, const std::string &atomName, std::optional< real > occupancy, std::optional< real > bFactor)
 Construct full structure without anisotropy information, but with bfactor and occupancy.
 
 PdbAtomEntry (PdbRecordType type, int atomSerialNumber, char alternativeLocation, const std::string &atomName, std::optional< real > occupancy, std::optional< real > bFactor, std::optional< std::array< real, 6 >> anisotropy)
 Construct full structure.
 
PdbRecordType type () const
 Get PDB record type.
 
int atomSerialNumber () const
 Get atom number.
 
char altloc () const
 Get access to alternative location identifier.
 
const std::string & atomName () const
 Get access to real atom name.
 
std::optional< realoccupancy () const
 Get access to occupancy.
 
std::optional< realbFactor () const
 Get access to b factor.
 
std::optional< gmx::ArrayRef
< const real > > 
anisotropy () const
 Get access to anisotropy values.
 

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