/usr/include/rdkit/Features/Feature.h is in librdkit-dev 201603.5+dfsg-1ubuntu1.
This file is owned by root:root, with mode 0o644.
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// Copyright (C) 2004-2006 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 __FEATURE_H_30112004_1121__
#define __FEATURE_H_30112004_1121__
#include <vector>
#include <Geometry/point.h>
namespace RDFeatures {
template <typename FAMILYMARKER, typename TYPEMARKER = FAMILYMARKER,
typename LOCTYPE = RDGeom::Point3D>
class ExplicitFeature {
public:
ExplicitFeature(){};
explicit ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
: d_family(f), d_type(t){};
ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t,
const LOCTYPE &loc)
: d_family(f), d_type(t), d_loc(loc){};
const FAMILYMARKER &getFamily() const { return d_family; };
void setFamily(const FAMILYMARKER &f) { d_family = f; };
const TYPEMARKER &getType() const { return d_type; };
void setType(const TYPEMARKER &t) { d_type = t; };
const LOCTYPE &getLoc() const { return d_loc; };
void setLoc(const LOCTYPE &loc) { d_loc = loc; };
const std::vector<LOCTYPE> &getDirs() const { return d_dirs; };
std::vector<LOCTYPE> &getDirs() { return d_dirs; };
private:
FAMILYMARKER d_family;
TYPEMARKER d_type;
LOCTYPE d_loc;
std::vector<LOCTYPE> d_dirs;
};
template <typename FAMILYMARKER, typename TYPEMARKER = FAMILYMARKER,
typename LOCTYPE = RDGeom::Point3D>
class ImplicitFeature {
public:
ImplicitFeature() : d_weightSum(0.0){};
explicit ImplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
: d_weightSum(0.0), d_family(f), d_type(t){};
const FAMILYMARKER &getFamily() const { return d_family; };
void setFamily(const FAMILYMARKER &f) { d_family = f; };
const TYPEMARKER &getType() const { return d_type; };
void setType(const TYPEMARKER &t) { d_type = t; };
LOCTYPE getLoc() const {
PRECONDITION(d_weights.size() == d_locs.size(), "weight/locs mismatch");
LOCTYPE accum;
for (unsigned int i = 0; i < d_weights.size(); i++) {
LOCTYPE tmp = *d_locs[i];
tmp *= d_weights[i] / d_weightSum;
accum += tmp;
}
return accum;
};
void addPoint(const LOCTYPE *p, double weight = 1.0) {
d_locs.push_back(p);
d_weights.push_back(weight);
d_weightSum += weight;
}
void reset() {
d_locs.clear();
d_weights.clear();
d_weightSum = 0.0;
}
const std::vector<LOCTYPE> &getDirs() const { return d_dirs; };
std::vector<LOCTYPE> &getDirs() { return d_dirs; };
private:
double d_weightSum;
FAMILYMARKER d_family;
TYPEMARKER d_type;
std::vector<double> d_weights;
std::vector<const LOCTYPE *> d_locs;
// FIX: add something correct for directions
std::vector<LOCTYPE> d_dirs;
};
}
#endif
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