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, std::string monomerClass="")
int	getSerialNumber () const
void	setSerialNumber (int val)
const std::string &	getAltLoc () const
void	setAltLoc (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="", std::string residueName="", int resNum=0, std::string chainId="", std::string monomerClass="")
	AtomMonomerInfo (const AtomMonomerInfo &other)=default
const std::string &	getName () const
void	setName (const std::string &nm)
AtomMonomerType	getMonomerType () const
void	setMonomerType (AtomMonomerType typ)
const std::string &	getChainId () const
void	setChainId (const std::string &val)
int	getResidueNumber () const
void	setResidueNumber (int val)
const std::string &	getResidueName () const
void	setResidueName (const std::string &val)
const std::string &	getMonomerClass () const
void	setMonomerClass (const std::string &val)

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 77 of file MonomerInfo.h.

Constructor & Destructor Documentation

AtomPDBResidueInfo() [1/3]

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( )

inline

Definition at line 79 of file MonomerInfo.h.

References RDKit::AtomMonomerInfo::AtomMonomerInfo(), and RDKit::AtomMonomerInfo::PDBRESIDUE.

Referenced by AtomPDBResidueInfo(), and copy().

AtomPDBResidueInfo() [2/3]

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

default

References AtomPDBResidueInfo().

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, std::string monomerClass = "" )

inline

Definition at line 82 of file MonomerInfo.h.

References RDKit::AtomMonomerInfo::AtomMonomerInfo(), and RDKit::AtomMonomerInfo::PDBRESIDUE.

Member Function Documentation

copy()

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

inlineoverridevirtual

Reimplemented from RDKit::AtomMonomerInfo.

Definition at line 118 of file MonomerInfo.h.

References RDKit::AtomMonomerInfo::AtomMonomerInfo(), and AtomPDBResidueInfo().

getAltLoc()

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

inline

Definition at line 103 of file MonomerInfo.h.

getInsertionCode()

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

inline

Definition at line 105 of file MonomerInfo.h.

getIsHeteroAtom()

bool RDKit::AtomPDBResidueInfo::getIsHeteroAtom ( ) const

inline

Definition at line 111 of file MonomerInfo.h.

getOccupancy()

double RDKit::AtomPDBResidueInfo::getOccupancy ( ) const

inline

Definition at line 107 of file MonomerInfo.h.

getSecondaryStructure()

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

inline

Definition at line 113 of file MonomerInfo.h.

getSegmentNumber()

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

inline

Definition at line 115 of file MonomerInfo.h.

getSerialNumber()

int RDKit::AtomPDBResidueInfo::getSerialNumber ( ) const

inline

Definition at line 101 of file MonomerInfo.h.

getTempFactor()

double RDKit::AtomPDBResidueInfo::getTempFactor ( ) const

inline

Definition at line 109 of file MonomerInfo.h.

setAltLoc()

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

inline

Definition at line 104 of file MonomerInfo.h.

setInsertionCode()

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

inline

Definition at line 106 of file MonomerInfo.h.

setIsHeteroAtom()

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

inline

Definition at line 112 of file MonomerInfo.h.

setOccupancy()

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

inline

Definition at line 108 of file MonomerInfo.h.

setSecondaryStructure()

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

inline

Definition at line 114 of file MonomerInfo.h.

setSegmentNumber()

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

inline

Definition at line 116 of file MonomerInfo.h.

setSerialNumber()

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

inline

Definition at line 102 of file MonomerInfo.h.

setTempFactor()

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

inline

Definition at line 110 of file MonomerInfo.h.

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

• MonomerInfo.h