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FreeChemicalFeature.h
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//
// Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef __FREECHEMICALFEATURE_H_13012005_1023__
#define __FREECHEMICALFEATURE_H_13012005_1023__
#include <utility>
#include <Geometry/point.h>
#include <ChemicalFeatures/ChemicalFeature.h>
namespace ChemicalFeatures {
//------------------------------------------------------
//! Class for chemical features that do not originate from molecules
/// e.g. pharmacophores, site-maps etc.
class RDKIT_CHEMICALFEATURES_EXPORT FreeChemicalFeature
: public ChemicalFeature {
public:
//! start with everything specified
FreeChemicalFeature(std::string family, std::string type,
const RDGeom::Point3D &loc, int id = -1)
: d_id(id),
d_family(std::move(family)),
d_type(std::move(type)),
d_position(loc) {}
//! start with family and location specified, leave the type blank
FreeChemicalFeature(std::string family, const RDGeom::Point3D &loc)
: d_id(-1), d_family(std::move(family)), d_type(""), d_position(loc) {}
//! start with everything blank
FreeChemicalFeature()
: d_family(""), d_type(""), d_position(RDGeom::Point3D(0.0, 0.0, 0.0)) {}
explicit FreeChemicalFeature(const std::string &pickle) {
this->initFromString(pickle);
}
FreeChemicalFeature(const FreeChemicalFeature &other)
: d_id(other.getId()),
d_family(other.getFamily()),
d_type(other.getType()),
d_position(other.getPos()) {}
~FreeChemicalFeature() override = default;
//! return our id
int getId() const override { return d_id; }
//! return our family
const std::string &getFamily() const override { return d_family; }
//! return our type
const std::string &getType() const override { return d_type; }
//! return our position
RDGeom::Point3D getPos() const override { return d_position; }
//! set our id
void setId(const int id) { d_id = id; }
//! set our family
void setFamily(const std::string &family) { d_family = family; }
//! set our type
void setType(const std::string &type) { d_type = type; }
//! set our position
void setPos(const RDGeom::Point3D &loc) {
// std::cout << loc.x << " " << loc.y << " " << loc.z << "\n";
d_position = loc;
// std::cout << d_position.x << " " << d_position.y << " " << d_position.z
// << "\n";
}
//! returns a serialized form of the feature (a pickle)
std::string toString() const;
//! initialize from a pickle string
void initFromString(const std::string &pickle);
private:
int d_id{-1};
std::string d_family;
std::string d_type;
RDGeom::Point3D d_position;
};
} // namespace ChemicalFeatures
#endif
ChemicalFeature.h
ChemicalFeatures::ChemicalFeature::ChemicalFeature
ChemicalFeature()
Definition ChemicalFeature.h:21
ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature
FreeChemicalFeature(std::string family, const RDGeom::Point3D &loc)
start with family and location specified, leave the type blank
Definition FreeChemicalFeature.h:36
ChemicalFeatures::FreeChemicalFeature::getType
const std::string & getType() const override
return our type
Definition FreeChemicalFeature.h:62
ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature
FreeChemicalFeature()
start with everything blank
Definition FreeChemicalFeature.h:40
ChemicalFeatures::FreeChemicalFeature::getFamily
const std::string & getFamily() const override
return our family
Definition FreeChemicalFeature.h:59
ChemicalFeatures::FreeChemicalFeature::getId
int getId() const override
return our id
Definition FreeChemicalFeature.h:56
ChemicalFeatures::FreeChemicalFeature::initFromString
void initFromString(const std::string &pickle)
initialize from a pickle string
ChemicalFeatures::FreeChemicalFeature::getPos
RDGeom::Point3D getPos() const override
return our position
Definition FreeChemicalFeature.h:65
ChemicalFeatures::FreeChemicalFeature::toString
std::string toString() const
returns a serialized form of the feature (a pickle)
ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature
FreeChemicalFeature(std::string family, std::string type, const RDGeom::Point3D &loc, int id=-1)
start with everything specified
Definition FreeChemicalFeature.h:28
ChemicalFeatures::FreeChemicalFeature::~FreeChemicalFeature
~FreeChemicalFeature() override=default
ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature
FreeChemicalFeature(const FreeChemicalFeature &other)
Definition FreeChemicalFeature.h:47
ChemicalFeatures::FreeChemicalFeature::setId
void setId(const int id)
set our id
Definition FreeChemicalFeature.h:68
ChemicalFeatures::FreeChemicalFeature::setType
void setType(const std::string &type)
set our type
Definition FreeChemicalFeature.h:74
ChemicalFeatures::FreeChemicalFeature::FreeChemicalFeature
FreeChemicalFeature(const std::string &pickle)
Definition FreeChemicalFeature.h:43
ChemicalFeatures::FreeChemicalFeature::setPos
void setPos(const RDGeom::Point3D &loc)
set our position
Definition FreeChemicalFeature.h:77
ChemicalFeatures::FreeChemicalFeature::setFamily
void setFamily(const std::string &family)
set our family
Definition FreeChemicalFeature.h:71
RDGeom::Point3D
Definition point.h:53
export.h
RDKIT_CHEMICALFEATURES_EXPORT
#define RDKIT_CHEMICALFEATURES_EXPORT
Definition export.h:73
ChemicalFeatures
Definition ChemicalFeature.h:15
RDGeom
Definition TorsionAngleContribs.h:17
point.h