PDB file records

namespace mdk::pdb::records

A namespace containing PODs of PDB records. For reference, see PDB format report.

Typedefs

using Record = std::variant<std::monostate, Remark, Atom, SSBond, Cryst1, End, Link, Model, Endmdl, Ter>

A variant type denoting either a record of some type, or no record std::monostate in the case of a parsing failure.

class Remark

Public Members

int number = 6

std::string text = ""

class Atom

Public Members

int serialNum = 0

std::string atomName

char altLocation = ' '

std::string residueName

char chainID = 'A'

int residueSeqNum = 0

char insertionCode = ' '

Eigen::Vector3d pos

double occupancy = 1.0

double tempFactor = 0.0

std::string element

std::string charge

class SSBond

Public Members

int serialNum = 0

PerResidueData res[2]

double dist0 = 0.0

struct PerResidueData

Public Members

char chainId = 'A'

int residueSeqNum = 0

char insertionCode = ' '

std::string symmetryOp

class Cryst1

Public Members

Eigen::Vector3d size

Eigen::Vector3d angles = {90 * degree, 90 * degree, 90 * degree}

std::string spaceGroup

int z = 0

class Ter

Public Members

int serialNum = 0

std::string residueName

char chainId = 'A'

int residueSeqNum = 0

char insertionCode = ' '

class Link

Public Members

PerResidueData res[2]

double linkLength

struct PerResidueData

Public Members

std::string atomName

char altLocation = ' '

std::string residueName

char chainId = 'A'

int residueSeqNum

char insertionCode = ' '

std::string symmetryOp

class Model

Public Members

int serialNum = 0

class Endmdl

class End