ChiralSet.h

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//
//  Copyright (C) 2004-2008 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 __RD_CHIRAL_SET_H__
#define __RD_CHIRAL_SET_H__

#include <RDGeneral/Invariant.h>
#include <boost/smart_ptr.hpp>
#include <vector>

namespace DistGeom {

  /*! \brief Class used to store a quartet of points and chiral volume bounds on them
   * 
   */
  class ChiralSet {
  public:

    unsigned int d_idx1;
    unsigned int d_idx2;
    unsigned int d_idx3;
    unsigned int d_idx4;
    double d_volumeLowerBound;
    double d_volumeUpperBound;

    ChiralSet(unsigned int pid1, unsigned int pid2, 
              unsigned int pid3, unsigned int pid4, 
              double lowerVolBound, double upperVolBound) :
      d_idx1(pid1), d_idx2(pid2), d_idx3(pid3), d_idx4(pid4),
      d_volumeLowerBound(lowerVolBound),d_volumeUpperBound(upperVolBound) {
      CHECK_INVARIANT(lowerVolBound <= upperVolBound, "Inconsistent bounds\n");
      d_volumeLowerBound = lowerVolBound;
      d_volumeUpperBound = upperVolBound;
    }
    
    inline double getUpperVolumeBound() const {
      return d_volumeUpperBound;
    }
    
    inline double getLowerVolumeBound() const {
      return d_volumeLowerBound;
    }
  };
 
  typedef boost::shared_ptr<ChiralSet> ChiralSetPtr;
  typedef std::vector<ChiralSetPtr> VECT_CHIRALSET;

}  

#endif