/usr/include/rdkit/ChemicalFeatures/FreeChemicalFeature.h is in librdkit-dev 201603.5+dfsg-1ubuntu1.
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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.
//
#ifndef __FREECHEMICALFEATURE_H_13012005_1023__
#define __FREECHEMICALFEATURE_H_13012005_1023__
#include <Geometry/point.h>
#include <ChemicalFeatures/ChemicalFeature.h>
namespace ChemicalFeatures {
//------------------------------------------------------
//! Class for chemical features that do not orignate from molecules
// e.g. pharamcophores, site-maps etc.
class FreeChemicalFeature : public ChemicalFeature {
public:
//! start with everything specified
FreeChemicalFeature(const std::string &family, std::string type,
const RDGeom::Point3D &loc, int id = -1)
: d_id(id), d_family(family), d_type(type), d_position(loc) {}
//! start with family and location specified, leave the type blank
FreeChemicalFeature(const std::string &family, const RDGeom::Point3D &loc)
: d_id(-1), d_family(family), d_type(""), d_position(loc) {}
//! start with everything blank
FreeChemicalFeature()
: d_id(-1),
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() {}
//! return our id
int getId() const { return d_id; }
//! return our family
const std::string &getFamily() const { return d_family; }
//! return our type
const std::string &getType() const { return d_type; }
//! return our position
RDGeom::Point3D getPos() const { 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;
std::string d_family;
std::string d_type;
RDGeom::Point3D d_position;
};
}
#endif
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