16 #ifndef _RD_MONOMERINFO_H 17 #define _RD_MONOMERINFO_H 20 #include <boost/shared_ptr.hpp> 33 : d_monomerType(typ), d_name(nm){};
35 : d_monomerType(other.d_monomerType), d_name(other.d_name){};
37 const std::string &
getName()
const {
return d_name; };
38 void setName(
const std::string &nm) { d_name = nm; };
45 AtomMonomerType d_monomerType;
55 d_serialNumber(other.d_serialNumber),
56 d_altLoc(other.d_altLoc),
57 d_residueName(other.d_residueName),
58 d_residueNumber(other.d_residueNumber),
59 d_chainId(other.d_chainId),
60 d_insertionCode(other.d_insertionCode),
61 d_occupancy(other.d_occupancy),
62 d_tempFactor(other.d_tempFactor),
63 df_heteroAtom(other.df_heteroAtom),
64 d_secondaryStructure(other.d_secondaryStructure),
65 d_segmentNumber(other.d_segmentNumber){};
68 const std::string &altLoc =
"",
69 const std::string &residueName =
"",
int residueNumber = 0,
70 const std::string &chainId =
"",
71 const std::string &insertionCode =
"",
72 double occupancy = 1.0,
double tempFactor = 0.0,
73 bool isHeteroAtom =
false,
74 unsigned int secondaryStructure = 0,
75 unsigned int segmentNumber = 0)
77 d_serialNumber(serialNumber),
79 d_residueName(residueName),
80 d_residueNumber(residueNumber),
82 d_insertionCode(insertionCode),
83 d_occupancy(occupancy),
84 d_tempFactor(tempFactor),
85 df_heteroAtom(isHeteroAtom),
86 d_secondaryStructure(secondaryStructure),
87 d_segmentNumber(segmentNumber){};
91 const std::string &
getAltLoc()
const {
return d_altLoc; };
92 void setAltLoc(
const std::string &val) { d_altLoc = val; };
97 const std::string &
getChainId()
const {
return d_chainId; };
98 void setChainId(
const std::string &val) { d_chainId = val; };
121 unsigned int d_serialNumber;
122 std::string d_altLoc;
123 std::string d_residueName;
125 std::string d_chainId;
126 std::string d_insertionCode;
131 unsigned int d_secondaryStructure;
132 unsigned int d_segmentNumber;
const std::string & getName() const
AtomMonomerInfo(const AtomMonomerInfo &other)
void setName(const std::string &nm)
void setSerialNumber(int val)
The abstract base class for atom-level monomer info.
const std::string & getAltLoc() const
void setResidueNumber(int val)
void setInsertionCode(const std::string &val)
void setAltLoc(const std::string &val)
bool getIsHeteroAtom() const
const std::string & getChainId() const
void setMonomerType(AtomMonomerType typ)
const std::string & getInsertionCode() const
void setChainId(const std::string &val)
#define RDKIT_GRAPHMOL_EXPORT
AtomMonomerType getMonomerType() const
RDKIT_GRAPHMOL_EXPORT std::ostream & operator<<(std::ostream &target, const RDKit::AtomPDBResidueInfo &apri)
allows AtomPDBResidueInfo objects to be dumped to streams
virtual AtomMonomerInfo * copy() const
void setSegmentNumber(unsigned int val)
AtomPDBResidueInfo(const AtomPDBResidueInfo &other)
void setOccupancy(double val)
void setIsHeteroAtom(bool val)
int getSerialNumber() const
double getTempFactor() const
void setSecondaryStructure(unsigned int val)
const std::string & getResidueName() const
AtomMonomerInfo * copy() const
virtual ~AtomMonomerInfo()
int getResidueNumber() const
unsigned int getSegmentNumber() const
Captures atom-level information about peptide residues.
double getOccupancy() const
AtomMonomerInfo(AtomMonomerType typ, const std::string &nm="")
unsigned int getSecondaryStructure() const
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)
void setTempFactor(double val)
void setResidueName(const std::string &val)