RDKit::AtomPDBResidueInfo Class Reference

Captures atom-level information about peptide residues. More...

#include <MonomerInfo.h>

Inheritance diagram for RDKit::AtomPDBResidueInfo:

Public Member Functions
	AtomPDBResidueInfo ()
	AtomPDBResidueInfo (const AtomPDBResidueInfo &other)=default
	AtomPDBResidueInfo (const std::string &atomName, int serialNumber=0, std::string altLoc="", std::string residueName="", int residueNumber=0, std::string chainId="", std::string insertionCode="", double occupancy=1.0, double tempFactor=0.0, bool isHeteroAtom=false, unsigned int secondaryStructure=0, unsigned int segmentNumber=0)
int	getSerialNumber () const
void	setSerialNumber (int val)
const std::string &	getAltLoc () const
void	setAltLoc (const std::string &val)
const std::string &	getResidueName () const
void	setResidueName (const std::string &val)
int	getResidueNumber () const
void	setResidueNumber (int val)
const std::string &	getChainId () const
void	setChainId (const std::string &val)
const std::string &	getInsertionCode () const
void	setInsertionCode (const std::string &val)
double	getOccupancy () const
void	setOccupancy (double val)
double	getTempFactor () const
void	setTempFactor (double val)
bool	getIsHeteroAtom () const
void	setIsHeteroAtom (bool val)
unsigned int	getSecondaryStructure () const
void	setSecondaryStructure (unsigned int val)
unsigned int	getSegmentNumber () const
void	setSegmentNumber (unsigned int val)
AtomMonomerInfo *	copy () const override
Public Member Functions inherited from RDKit::AtomMonomerInfo
virtual	~AtomMonomerInfo ()
	AtomMonomerInfo ()=default
	AtomMonomerInfo (AtomMonomerType typ, std::string nm="")
	AtomMonomerInfo (const AtomMonomerInfo &other)=default
const std::string &	getName () const
void	setName (const std::string &nm)
AtomMonomerType	getMonomerType () const
void	setMonomerType (AtomMonomerType typ)

Additional Inherited Members
Public Types inherited from RDKit::AtomMonomerInfo
enum	AtomMonomerType { UNKNOWN = 0 , PDBRESIDUE , OTHER }

Detailed Description

Captures atom-level information about peptide residues.

Definition at line 50 of file MonomerInfo.h.

Constructor & Destructor Documentation

AtomPDBResidueInfo() [1/3]

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( )

inline

Definition at line 52 of file MonomerInfo.h.

AtomPDBResidueInfo() [2/3]

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( const AtomPDBResidueInfo & other )

default

AtomPDBResidueInfo() [3/3]

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( const std::string & atomName, int serialNumber = 0, std::string altLoc = "", std::string residueName = "", int residueNumber = 0, std::string chainId = "", std::string insertionCode = "", double occupancy = 1.0, double tempFactor = 0.0, bool isHeteroAtom = false, unsigned int secondaryStructure = 0, unsigned int segmentNumber = 0 )

inline

Definition at line 55 of file MonomerInfo.h.

Member Function Documentation

copy()

AtomMonomerInfo * RDKit::AtomPDBResidueInfo::copy ( ) const

inlineoverridevirtual

Reimplemented from RDKit::AtomMonomerInfo.

Definition at line 98 of file MonomerInfo.h.

getAltLoc()

const std::string & RDKit::AtomPDBResidueInfo::getAltLoc ( ) const

inline

Definition at line 77 of file MonomerInfo.h.

getChainId()

const std::string & RDKit::AtomPDBResidueInfo::getChainId ( ) const

inline

Definition at line 83 of file MonomerInfo.h.

getInsertionCode()

const std::string & RDKit::AtomPDBResidueInfo::getInsertionCode ( ) const

inline

Definition at line 85 of file MonomerInfo.h.

getIsHeteroAtom()

bool RDKit::AtomPDBResidueInfo::getIsHeteroAtom ( ) const

inline

Definition at line 91 of file MonomerInfo.h.

getOccupancy()

double RDKit::AtomPDBResidueInfo::getOccupancy ( ) const

inline

Definition at line 87 of file MonomerInfo.h.

getResidueName()

const std::string & RDKit::AtomPDBResidueInfo::getResidueName ( ) const

inline

Definition at line 79 of file MonomerInfo.h.

getResidueNumber()

int RDKit::AtomPDBResidueInfo::getResidueNumber ( ) const

inline

Definition at line 81 of file MonomerInfo.h.

getSecondaryStructure()

unsigned int RDKit::AtomPDBResidueInfo::getSecondaryStructure ( ) const

inline

Definition at line 93 of file MonomerInfo.h.

getSegmentNumber()

unsigned int RDKit::AtomPDBResidueInfo::getSegmentNumber ( ) const

inline

Definition at line 95 of file MonomerInfo.h.

getSerialNumber()

int RDKit::AtomPDBResidueInfo::getSerialNumber ( ) const

inline

Definition at line 75 of file MonomerInfo.h.

getTempFactor()

double RDKit::AtomPDBResidueInfo::getTempFactor ( ) const

inline

Definition at line 89 of file MonomerInfo.h.

setAltLoc()

void RDKit::AtomPDBResidueInfo::setAltLoc ( const std::string & val )

inline

Definition at line 78 of file MonomerInfo.h.

setChainId()

void RDKit::AtomPDBResidueInfo::setChainId ( const std::string & val )

inline

Definition at line 84 of file MonomerInfo.h.

setInsertionCode()

void RDKit::AtomPDBResidueInfo::setInsertionCode ( const std::string & val )

inline

Definition at line 86 of file MonomerInfo.h.

setIsHeteroAtom()

void RDKit::AtomPDBResidueInfo::setIsHeteroAtom ( bool val )

inline

Definition at line 92 of file MonomerInfo.h.

setOccupancy()

void RDKit::AtomPDBResidueInfo::setOccupancy ( double val )

inline

Definition at line 88 of file MonomerInfo.h.

setResidueName()

void RDKit::AtomPDBResidueInfo::setResidueName ( const std::string & val )

inline

Definition at line 80 of file MonomerInfo.h.

setResidueNumber()

void RDKit::AtomPDBResidueInfo::setResidueNumber ( int val )

inline

Definition at line 82 of file MonomerInfo.h.

setSecondaryStructure()

void RDKit::AtomPDBResidueInfo::setSecondaryStructure ( unsigned int val )

inline

Definition at line 94 of file MonomerInfo.h.

setSegmentNumber()

void RDKit::AtomPDBResidueInfo::setSegmentNumber ( unsigned int val )

inline

Definition at line 96 of file MonomerInfo.h.

setSerialNumber()

void RDKit::AtomPDBResidueInfo::setSerialNumber ( int val )

inline

Definition at line 76 of file MonomerInfo.h.

setTempFactor()

void RDKit::AtomPDBResidueInfo::setTempFactor ( double val )

inline

Definition at line 90 of file MonomerInfo.h.

---

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

• MonomerInfo.h