15 #ifndef _RD_MONOMERINFO_H 16 #define _RD_MONOMERINFO_H 19 #include <boost/shared_ptr.hpp> 35 AtomMonomerInfo(AtomMonomerType typ,
const std::string &nm=
"") : d_monomerType(typ), d_name(nm) {};
38 const std::string &
getName()
const {
return d_name; };
39 void setName(
const std::string &nm) { d_name=nm; };
47 AtomMonomerType d_monomerType;
56 d_serialNumber(other.d_serialNumber),
57 d_altLoc(other.d_altLoc),
58 d_residueName(other.d_residueName),
59 d_residueNumber(other.d_residueNumber),
60 d_chainId(other.d_chainId),
61 d_insertionCode(other.d_insertionCode),
62 d_occupancy(other.d_occupancy),
63 d_tempFactor(other.d_tempFactor),
64 df_heteroAtom(other.df_heteroAtom),
65 d_secondaryStructure(other.d_secondaryStructure),
66 d_segmentNumber(other.d_segmentNumber){};
70 std::string altLoc=
"",
71 std::string residueName=
"",
73 std::string chainId=
"",
74 std::string insertionCode=
"",
76 double tempFactor=0.0,
77 bool isHeteroAtom=
false,
78 unsigned int secondaryStructure=0,
80 d_serialNumber(serialNumber),
82 d_residueName(residueName),
83 d_residueNumber(residueNumber),
85 d_insertionCode(insertionCode),
86 d_occupancy(occupancy),
87 d_tempFactor(tempFactor),
88 df_heteroAtom(isHeteroAtom),
89 d_secondaryStructure(secondaryStructure),
90 d_segmentNumber(segmentNumber) {};
94 const std::string &
getAltLoc()
const {
return d_altLoc; };
95 void setAltLoc(
const std::string &val) { d_altLoc=val; };
124 unsigned int d_serialNumber;
125 std::string d_altLoc;
126 std::string d_residueName;
128 std::string d_chainId;
129 std::string d_insertionCode;
134 unsigned int d_secondaryStructure;
135 unsigned int d_segmentNumber;
AtomMonomerType getMonomerType() const
const std::string & getResidueName() const
AtomMonomerInfo(const AtomMonomerInfo &other)
void setName(const std::string &nm)
std::ostream & operator<<(std::ostream &target, const RDKit::AtomPDBResidueInfo &apri)
allows AtomPDBResidueInfo objects to be dumped to streams
void setSerialNumber(int val)
The abstract base class for atom-level monomer info.
void setResidueNumber(int val)
void setInsertionCode(const std::string &val)
void setAltLoc(const std::string &val)
unsigned int getSecondaryStructure() const
double getTempFactor() const
const std::string & getAltLoc() const
void setMonomerType(AtomMonomerType typ)
void setChainId(const std::string &val)
double getOccupancy() const
AtomMonomerInfo * copy() const
const std::string & getInsertionCode() const
void setSegmentNumber(unsigned int val)
Includes a bunch of functionality for handling Atom and Bond queries.
AtomPDBResidueInfo(const AtomPDBResidueInfo &other)
void setOccupancy(double val)
void setIsHeteroAtom(bool val)
void setSecondaryStructure(unsigned int val)
const std::string & getChainId() const
virtual AtomMonomerInfo * copy() const
int getResidueNumber() const
virtual ~AtomMonomerInfo()
const std::string & getName() const
bool getIsHeteroAtom() const
Captures atom-level information about peptide residues.
AtomPDBResidueInfo(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)
AtomMonomerInfo(AtomMonomerType typ, const std::string &nm="")
int getSerialNumber() const
void setTempFactor(double val)
unsigned int getSegmentNumber() const
void setResidueName(const std::string &val)