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97 lines
2.8 KiB
C++
97 lines
2.8 KiB
C++
//
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// Copyright (C) 2004-2006 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 __FEATURE_H_30112004_1121__
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#define __FEATURE_H_30112004_1121__
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#include <vector>
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#include <Geometry/point.h>
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namespace RDFeatures {
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template <typename FAMILYMARKER, typename TYPEMARKER = FAMILYMARKER,
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typename LOCTYPE = RDGeom::Point3D>
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class ExplicitFeature {
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public:
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ExplicitFeature(){};
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explicit ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
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: d_family(f), d_type(t){};
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ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t,
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const LOCTYPE &loc)
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: d_family(f), d_type(t), d_loc(loc){};
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const FAMILYMARKER &getFamily() const { return d_family; };
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void setFamily(const FAMILYMARKER &f) { d_family = f; };
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const TYPEMARKER &getType() const { return d_type; };
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void setType(const TYPEMARKER &t) { d_type = t; };
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const LOCTYPE &getLoc() const { return d_loc; };
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void setLoc(const LOCTYPE &loc) { d_loc = loc; };
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const std::vector<LOCTYPE> &getDirs() const { return d_dirs; };
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std::vector<LOCTYPE> &getDirs() { return d_dirs; };
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private:
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FAMILYMARKER d_family;
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TYPEMARKER d_type;
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LOCTYPE d_loc;
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std::vector<LOCTYPE> d_dirs;
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};
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template <typename FAMILYMARKER, typename TYPEMARKER = FAMILYMARKER,
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typename LOCTYPE = RDGeom::Point3D>
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class ImplicitFeature {
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public:
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ImplicitFeature() : d_weightSum(0.0){};
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explicit ImplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
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: d_weightSum(0.0), d_family(f), d_type(t){};
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const FAMILYMARKER &getFamily() const { return d_family; };
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void setFamily(const FAMILYMARKER &f) { d_family = f; };
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const TYPEMARKER &getType() const { return d_type; };
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void setType(const TYPEMARKER &t) { d_type = t; };
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LOCTYPE getLoc() const {
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PRECONDITION(d_weights.size() == d_locs.size(), "weight/locs mismatch");
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LOCTYPE accum;
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for (unsigned int i = 0; i < d_weights.size(); i++) {
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LOCTYPE tmp = *d_locs[i];
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tmp *= d_weights[i] / d_weightSum;
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accum += tmp;
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}
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return accum;
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};
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void addPoint(const LOCTYPE *p, double weight = 1.0) {
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d_locs.push_back(p);
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d_weights.push_back(weight);
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d_weightSum += weight;
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}
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void reset() {
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d_locs.clear();
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d_weights.clear();
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d_weightSum = 0.0;
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}
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const std::vector<LOCTYPE> &getDirs() const { return d_dirs; };
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std::vector<LOCTYPE> &getDirs() { return d_dirs; };
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private:
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double d_weightSum;
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FAMILYMARKER d_family;
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TYPEMARKER d_type;
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std::vector<double> d_weights;
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std::vector<const LOCTYPE *> d_locs;
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// FIX: add something correct for directions
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std::vector<LOCTYPE> d_dirs;
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};
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} // namespace RDFeatures
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#endif
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