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5065340b20
* collection of doxygen fixes * more files with fixed doxygen comments * more doxygen fixes * more doxygen fixes * last set of doxygen comment fixes Co-authored-by: Jason Biggs <jasonb@wolfram.com>
98 lines
2.9 KiB
C++
98 lines
2.9 KiB
C++
//
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// Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef __FREECHEMICALFEATURE_H_13012005_1023__
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#define __FREECHEMICALFEATURE_H_13012005_1023__
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#include <utility>
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#include <Geometry/point.h>
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#include <ChemicalFeatures/ChemicalFeature.h>
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namespace ChemicalFeatures {
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//------------------------------------------------------
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//! Class for chemical features that do not originate from molecules
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/// e.g. pharmacophores, site-maps etc.
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class RDKIT_CHEMICALFEATURES_EXPORT FreeChemicalFeature
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: public ChemicalFeature {
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public:
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//! start with everything specified
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FreeChemicalFeature(std::string family, std::string type,
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const RDGeom::Point3D &loc, int id = -1)
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: d_id(id),
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d_family(std::move(family)),
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d_type(std::move(type)),
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d_position(loc) {}
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//! start with family and location specified, leave the type blank
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FreeChemicalFeature(std::string family, const RDGeom::Point3D &loc)
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: d_id(-1), d_family(std::move(family)), d_type(""), d_position(loc) {}
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//! start with everything blank
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FreeChemicalFeature()
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: d_family(""), d_type(""), d_position(RDGeom::Point3D(0.0, 0.0, 0.0)) {}
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explicit FreeChemicalFeature(const std::string &pickle) {
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this->initFromString(pickle);
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}
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FreeChemicalFeature(const FreeChemicalFeature &other)
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: d_id(other.getId()),
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d_family(other.getFamily()),
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d_type(other.getType()),
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d_position(other.getPos()) {}
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~FreeChemicalFeature() override = default;
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//! return our id
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int getId() const override { return d_id; }
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//! return our family
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const std::string &getFamily() const override { return d_family; }
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//! return our type
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const std::string &getType() const override { return d_type; }
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//! return our position
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RDGeom::Point3D getPos() const override { return d_position; }
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//! set our id
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void setId(const int id) { d_id = id; }
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//! set our family
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void setFamily(const std::string &family) { d_family = family; }
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//! set our type
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void setType(const std::string &type) { d_type = type; }
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//! set our position
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void setPos(const RDGeom::Point3D &loc) {
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// std::cout << loc.x << " " << loc.y << " " << loc.z << "\n";
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d_position = loc;
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// std::cout << d_position.x << " " << d_position.y << " " << d_position.z
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// << "\n";
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}
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//! returns a serialized form of the feature (a pickle)
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std::string toString() const;
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//! initialize from a pickle string
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void initFromString(const std::string &pickle);
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private:
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int d_id{-1};
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std::string d_family;
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std::string d_type;
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RDGeom::Point3D d_position;
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};
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} // namespace ChemicalFeatures
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#endif
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