16 #ifndef _RD_MONOMERINFO_H
17 #define _RD_MONOMERINFO_H
20 #include <boost/shared_ptr.hpp>
27 typedef enum { UNKNOWN = 0, PDBRESIDUE, OTHER } AtomMonomerType;
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 = 0;
122 std::string d_altLoc =
"";
123 std::string d_residueName =
"";
124 int d_residueNumber = 0;
125 std::string d_chainId =
"";
126 std::string d_insertionCode =
"";
127 double d_occupancy = 1.0;
128 double d_tempFactor = 0.0;
130 bool df_heteroAtom =
false;
131 unsigned int d_secondaryStructure = 0;
132 unsigned int d_segmentNumber = 0;