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.
//
#include <RDGeneral/export.h>
#ifndef __RD_CHIRAL_SET_H__
#define __RD_CHIRAL_SET_H__
 
#include <RDGeneral/Invariant.h>
#include <boost/smart_ptr.hpp>
#include <vector>
 
namespace DistGeom {
 
enum class ChiralSetStructureFlags : std::uint64_t {
  IN_FUSED_SMALL_RINGS =
      1 << 0,  // a chiral center involved in fusing 2 or more small rings
};
 
/*! \brief Class used to store a quartet of points and chiral volume bounds on
 *them
 *
 */
class RDKIT_DISTGEOMETRY_EXPORT ChiralSet {
 public:
  unsigned int d_idx0;  // the centroid
  unsigned int d_idx1;
  unsigned int d_idx2;
  unsigned int d_idx3;
  unsigned int d_idx4;
  double d_volumeLowerBound;
  double d_volumeUpperBound;
  std::uint64_t d_structureFlags =
      0;  // used to track special cases that may make embedding more difficult
 
  ChiralSet(unsigned int pid0, unsigned int pid1, unsigned int pid2,
            unsigned int pid3, unsigned int pid4, double lowerVolBound,
            double upperVolBound, std::uint64_t structureFlags = 0)
      : d_idx0(pid0),
        d_idx1(pid1),
        d_idx2(pid2),
        d_idx3(pid3),
        d_idx4(pid4),
        d_volumeLowerBound(lowerVolBound),
        d_volumeUpperBound(upperVolBound),
        d_structureFlags(structureFlags) {
    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;
}  // namespace DistGeom
 
#endif