RDKit
Open-source cheminformatics and machine learning.
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RDKit::AtomPDBResidueInfo Class Reference

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

#include <MonomerInfo.h>

Inheritance diagram for RDKit::AtomPDBResidueInfo:
RDKit::AtomMonomerInfo

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.

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 )
inline

Definition at line 55 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 98 of file MonomerInfo.h.

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

◆ 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: