Gromacs
2024.3
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#include <gromacs/topology/atoms.h>
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. | |