rdkit/Code/Features/Feature.h at master · CodersSampling/rdkit · GitHub

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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.
//
#include <RDGeneral/export.h>
#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;
};
}  // namespace RDFeatures
#endif