/usr/include/rdkit/DistGeom/ChiralSet.h is in librdkit-dev 201603.5-2.
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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_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;
ChiralSet(unsigned int pid0, unsigned int pid1, unsigned int pid2,
unsigned int pid3, unsigned int pid4, double lowerVolBound,
double upperVolBound)
: d_idx0(pid0),
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
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