Loading...
Searching...
No Matches
Feature.h
Go to the documentation of this file.
//
// 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
PRECONDITION
#define PRECONDITION(expr, mess)
Definition Invariant.h:108
RDFeatures::ExplicitFeature::ExplicitFeature
ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t, const LOCTYPE &loc)
Definition Feature.h:25
RDFeatures::ExplicitFeature::setLoc
void setLoc(const LOCTYPE &loc)
Definition Feature.h:36
RDFeatures::ExplicitFeature::getFamily
const FAMILYMARKER & getFamily() const
Definition Feature.h:29
RDFeatures::ExplicitFeature::setType
void setType(const TYPEMARKER &t)
Definition Feature.h:33
RDFeatures::ExplicitFeature::getDirs
const std::vector< LOCTYPE > & getDirs() const
Definition Feature.h:38
RDFeatures::ExplicitFeature::getType
const TYPEMARKER & getType() const
Definition Feature.h:32
RDFeatures::ExplicitFeature::setFamily
void setFamily(const FAMILYMARKER &f)
Definition Feature.h:30
RDFeatures::ExplicitFeature::ExplicitFeature
ExplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
Definition Feature.h:23
RDFeatures::ExplicitFeature::getDirs
std::vector< LOCTYPE > & getDirs()
Definition Feature.h:39
RDFeatures::ExplicitFeature::ExplicitFeature
ExplicitFeature()
Definition Feature.h:22
RDFeatures::ExplicitFeature::getLoc
const LOCTYPE & getLoc() const
Definition Feature.h:35
RDFeatures::ImplicitFeature::ImplicitFeature
ImplicitFeature()
Definition Feature.h:52
RDFeatures::ImplicitFeature::setFamily
void setFamily(const FAMILYMARKER &f)
Definition Feature.h:57
RDFeatures::ImplicitFeature::getDirs
const std::vector< LOCTYPE > & getDirs() const
Definition Feature.h:83
RDFeatures::ImplicitFeature::ImplicitFeature
ImplicitFeature(const FAMILYMARKER &f, const TYPEMARKER &t)
Definition Feature.h:53
RDFeatures::ImplicitFeature::getFamily
const FAMILYMARKER & getFamily() const
Definition Feature.h:56
RDFeatures::ImplicitFeature::getDirs
std::vector< LOCTYPE > & getDirs()
Definition Feature.h:84
RDFeatures::ImplicitFeature::addPoint
void addPoint(const LOCTYPE *p, double weight=1.0)
Definition Feature.h:72
RDFeatures::ImplicitFeature::setType
void setType(const TYPEMARKER &t)
Definition Feature.h:60
RDFeatures::ImplicitFeature::getLoc
LOCTYPE getLoc() const
Definition Feature.h:62
RDFeatures::ImplicitFeature::getType
const TYPEMARKER & getType() const
Definition Feature.h:59
RDFeatures::ImplicitFeature::reset
void reset()
Definition Feature.h:77
RDGeom::Point3D
Definition point.h:53
export.h
RDFeatures
Definition Feature.h:17
point.h