RDKit
Open-source cheminformatics and machine learning.
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)
 
 AtomPDBResidueInfo (const std::string &atomName, int serialNumber=0, const std::string &altLoc="", const std::string &residueName="", int residueNumber=0, const std::string &chainId="", const 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)
 
AtomMonomerInfocopy () const
 
- Public Member Functions inherited from RDKit::AtomMonomerInfo
virtual ~AtomMonomerInfo ()
 
 AtomMonomerInfo ()
 
 AtomMonomerInfo (AtomMonomerType typ, const std::string &nm="")
 
 AtomMonomerInfo (const AtomMonomerInfo &other)
 
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 49 of file MonomerInfo.h.

Constructor & Destructor Documentation

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( )
inline

Definition at line 51 of file MonomerInfo.h.

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( const AtomPDBResidueInfo other)
inline

Definition at line 52 of file MonomerInfo.h.

RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo ( const std::string &  atomName,
int  serialNumber = 0,
const std::string &  altLoc = "",
const std::string &  residueName = "",
int  residueNumber = 0,
const std::string &  chainId = "",
const 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 66 of file MonomerInfo.h.

Member Function Documentation

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

Reimplemented from RDKit::AtomMonomerInfo.

Definition at line 111 of file MonomerInfo.h.

References operator<<().

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

Definition at line 90 of file MonomerInfo.h.

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

Definition at line 96 of file MonomerInfo.h.

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

Definition at line 98 of file MonomerInfo.h.

bool RDKit::AtomPDBResidueInfo::getIsHeteroAtom ( ) const
inline

Definition at line 104 of file MonomerInfo.h.

double RDKit::AtomPDBResidueInfo::getOccupancy ( ) const
inline

Definition at line 100 of file MonomerInfo.h.

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

Definition at line 92 of file MonomerInfo.h.

int RDKit::AtomPDBResidueInfo::getResidueNumber ( ) const
inline

Definition at line 94 of file MonomerInfo.h.

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

Definition at line 106 of file MonomerInfo.h.

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

Definition at line 108 of file MonomerInfo.h.

int RDKit::AtomPDBResidueInfo::getSerialNumber ( ) const
inline

Definition at line 88 of file MonomerInfo.h.

double RDKit::AtomPDBResidueInfo::getTempFactor ( ) const
inline

Definition at line 102 of file MonomerInfo.h.

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

Definition at line 91 of file MonomerInfo.h.

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

Definition at line 97 of file MonomerInfo.h.

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

Definition at line 99 of file MonomerInfo.h.

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

Definition at line 105 of file MonomerInfo.h.

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

Definition at line 101 of file MonomerInfo.h.

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

Definition at line 93 of file MonomerInfo.h.

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

Definition at line 95 of file MonomerInfo.h.

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

Definition at line 107 of file MonomerInfo.h.

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

Definition at line 109 of file MonomerInfo.h.

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

Definition at line 89 of file MonomerInfo.h.

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

Definition at line 103 of file MonomerInfo.h.


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