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< real >	occupancy () const
	Get access to occupancy.
std::optional< real >	bFactor () const
	Get access to b factor.
std::optional< gmx::ArrayRef < const real > >	anisotropy () const
	Get access to anisotropy values.

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

• api/legacy/include/gromacs/topology/atoms.h