MolChemicalFeatureDef.h

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//
//  Copyright (C) 2004-2010 Greg Landrum and 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 __CHEMICALFEATUREDEF_H_02122004_1750__
#define __CHEMICALFEATUREDEF_H_02122004_1750__

#include <string>
#include <vector>
#include <list>
#include <GraphMol/ROMol.h>
#include <RDBoost/Exceptions.h>

#include <boost/shared_ptr.hpp>
namespace RDKit {
  class ROMol;
  class MolChemicalFeatureDef;

  class MolChemicalFeatureDef {
  public:
    typedef std::list< boost::shared_ptr<MolChemicalFeatureDef> > CollectionType;
    
    MolChemicalFeatureDef() : d_family(""),d_type(""),d_smarts("") {};
    MolChemicalFeatureDef(const std::string &smarts,const std::string &family,
                       const std::string &type);
    
    unsigned int getNumWeights() const { return d_weights.size(); };
    std::vector<double>::iterator beginWeights() { return d_weights.begin();};
    std::vector<double>::iterator endWeights() { return d_weights.end();};

    std::vector<double>::const_iterator beginWeights() const { return d_weights.begin();};
    std::vector<double>::const_iterator endWeights() const { return d_weights.end();};

    void setWeights(const std::vector<double> &weights){
      d_weights.insert(d_weights.begin(),weights.begin(),weights.end());
      if(getPattern() && d_weights.size()!=getPattern()->getNumAtoms()){
        throw ValueErrorException(" pattern->getNumAtoms() != len(feature weight vector)");
      }
    }

    const std::string &getFamily() const {return d_family;};
    const std::string &getType() const {return d_type;};
    const std::string &getSmarts() const {return d_smarts;};

    void normalizeWeights();

    const ROMol *getPattern() const { return dp_pattern.get(); };
  private:
    std::string d_family;
    std::string d_type;
    std::string d_smarts;
    boost::shared_ptr<ROMol> dp_pattern;
    std::vector<double> d_weights;
  };

}
#endif