10 #ifndef __FREECHEMICALFEATURE_H_13012005_1023__ 11 #define __FREECHEMICALFEATURE_H_13012005_1023__ 26 d_id(id), d_family(family), d_type(type), d_position(loc) {
31 d_id(-1), d_family(family), d_type(
""), d_position(loc) {
36 d_id(-1), d_family(
""), d_type(
""), d_position(
RDGeom::Point3D(0.0, 0.0, 0.0)) {
RDGeom::Point3D getPos() const
return our position
const std::string & getType() const
return our type
const int getId() const
return our id
Class for chemical features that do not orignate from molecules.
FreeChemicalFeature(const std::string &pickle)
void setFamily(const std::string &family)
set our family
void initFromString(const std::string &pickle)
initialize from a pickle string
abstract base class for chemical feature
const std::string & getFamily() const
return our family
void setId(const int id)
set our id
FreeChemicalFeature(std::string family, const RDGeom::Point3D &loc)
start with family and location specified, leave the type blank
FreeChemicalFeature(std::string family, std::string type, const RDGeom::Point3D &loc, int id=-1)
start with everything specified
void setPos(const RDGeom::Point3D &loc)
set our position
std::string toString() const
returns a serialized form of the feature (a pickle)
void setType(const std::string &type)
set our type
FreeChemicalFeature(const FreeChemicalFeature &other)
FreeChemicalFeature()
start with everything blank