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95 lines
2.8 KiB
C++
95 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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#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, 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,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, 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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}
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#endif
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