Captures atom-level information about peptide residues.
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#include <MonomerInfo.h>
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| AtomPDBResidueInfo () |
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| AtomPDBResidueInfo (const AtomPDBResidueInfo &other) |
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| 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) |
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int | getSerialNumber () const |
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void | setSerialNumber (int val) |
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const std::string & | getAltLoc () const |
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void | setAltLoc (const std::string &val) |
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const std::string & | getResidueName () const |
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void | setResidueName (const std::string &val) |
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int | getResidueNumber () const |
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void | setResidueNumber (int val) |
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const std::string & | getChainId () const |
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void | setChainId (const std::string &val) |
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const std::string & | getInsertionCode () const |
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void | setInsertionCode (const std::string &val) |
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double | getOccupancy () const |
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void | setOccupancy (double val) |
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double | getTempFactor () const |
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void | setTempFactor (double val) |
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bool | getIsHeteroAtom () const |
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void | setIsHeteroAtom (bool val) |
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unsigned int | getSecondaryStructure () const |
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void | setSecondaryStructure (unsigned int val) |
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unsigned int | getSegmentNumber () const |
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void | setSegmentNumber (unsigned int val) |
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AtomMonomerInfo * | copy () const |
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virtual | ~AtomMonomerInfo () |
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| AtomMonomerInfo () |
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| AtomMonomerInfo (AtomMonomerType typ, const std::string &nm="") |
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| AtomMonomerInfo (const AtomMonomerInfo &other) |
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const std::string & | getName () const |
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void | setName (const std::string &nm) |
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AtomMonomerType | getMonomerType () const |
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void | setMonomerType (AtomMonomerType typ) |
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Captures atom-level information about peptide residues.
Definition at line 50 of file MonomerInfo.h.
◆ AtomPDBResidueInfo() [1/3]
RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo |
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◆ AtomPDBResidueInfo() [2/3]
◆ AtomPDBResidueInfo() [3/3]
RDKit::AtomPDBResidueInfo::AtomPDBResidueInfo |
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const std::string & |
atomName, |
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int |
serialNumber = 0 , |
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const std::string & |
altLoc = "" , |
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const std::string & |
residueName = "" , |
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int |
residueNumber = 0 , |
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const std::string & |
chainId = "" , |
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const std::string & |
insertionCode = "" , |
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double |
occupancy = 1.0 , |
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double |
tempFactor = 0.0 , |
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bool |
isHeteroAtom = false , |
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unsigned int |
secondaryStructure = 0 , |
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unsigned int |
segmentNumber = 0 |
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◆ copy()
◆ getAltLoc()
const std::string& RDKit::AtomPDBResidueInfo::getAltLoc |
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const |
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◆ getChainId()
const std::string& RDKit::AtomPDBResidueInfo::getChainId |
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const |
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◆ getInsertionCode()
const std::string& RDKit::AtomPDBResidueInfo::getInsertionCode |
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const |
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◆ getIsHeteroAtom()
bool RDKit::AtomPDBResidueInfo::getIsHeteroAtom |
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const |
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◆ getOccupancy()
double RDKit::AtomPDBResidueInfo::getOccupancy |
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const |
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◆ getResidueName()
const std::string& RDKit::AtomPDBResidueInfo::getResidueName |
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const |
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◆ getResidueNumber()
int RDKit::AtomPDBResidueInfo::getResidueNumber |
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const |
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◆ getSecondaryStructure()
unsigned int RDKit::AtomPDBResidueInfo::getSecondaryStructure |
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const |
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◆ getSegmentNumber()
unsigned int RDKit::AtomPDBResidueInfo::getSegmentNumber |
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const |
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◆ getSerialNumber()
int RDKit::AtomPDBResidueInfo::getSerialNumber |
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const |
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◆ getTempFactor()
double RDKit::AtomPDBResidueInfo::getTempFactor |
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const |
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◆ setAltLoc()
void RDKit::AtomPDBResidueInfo::setAltLoc |
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const std::string & |
val | ) |
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◆ setChainId()
void RDKit::AtomPDBResidueInfo::setChainId |
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const std::string & |
val | ) |
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◆ setInsertionCode()
void RDKit::AtomPDBResidueInfo::setInsertionCode |
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const std::string & |
val | ) |
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◆ setIsHeteroAtom()
void RDKit::AtomPDBResidueInfo::setIsHeteroAtom |
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bool |
val | ) |
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◆ setOccupancy()
void RDKit::AtomPDBResidueInfo::setOccupancy |
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double |
val | ) |
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◆ setResidueName()
void RDKit::AtomPDBResidueInfo::setResidueName |
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const std::string & |
val | ) |
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◆ setResidueNumber()
void RDKit::AtomPDBResidueInfo::setResidueNumber |
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int |
val | ) |
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◆ setSecondaryStructure()
void RDKit::AtomPDBResidueInfo::setSecondaryStructure |
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unsigned int |
val | ) |
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◆ setSegmentNumber()
void RDKit::AtomPDBResidueInfo::setSegmentNumber |
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unsigned int |
val | ) |
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◆ setSerialNumber()
void RDKit::AtomPDBResidueInfo::setSerialNumber |
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int |
val | ) |
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◆ setTempFactor()
void RDKit::AtomPDBResidueInfo::setTempFactor |
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double |
val | ) |
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inline |
The documentation for this class was generated from the following file: