ChiralSet.h

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00001 //
00002 //  Copyright (C) 2004-2008 Greg Landrum and Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved  @@
00005 //
00006 #ifndef __RD_CHIRAL_SET_H__
00007 #define __RD_CHIRAL_SET_H__
00008 
00009 #include <RDGeneral/Invariant.h>
00010 #include <boost/smart_ptr.hpp>
00011 #include <vector>
00012 
00013 namespace DistGeom {
00014 
00015   /*! \brief Class used to store a quartet of points and chiral volume bounds on them
00016    * 
00017    */
00018   class ChiralSet {
00019   public:
00020 
00021     unsigned int d_idx1;
00022     unsigned int d_idx2;
00023     unsigned int d_idx3;
00024     unsigned int d_idx4;
00025     double d_volumeLowerBound;
00026     double d_volumeUpperBound;
00027 
00028     ChiralSet(unsigned int pid1, unsigned int pid2, 
00029               unsigned int pid3, unsigned int pid4, 
00030               double lowerVolBound, double upperVolBound) :
00031       d_idx1(pid1), d_idx2(pid2), d_idx3(pid3), d_idx4(pid4),
00032       d_volumeLowerBound(lowerVolBound),d_volumeUpperBound(upperVolBound) {
00033       CHECK_INVARIANT(lowerVolBound <= upperVolBound, "Inconsistent bounds\n");
00034       d_volumeLowerBound = lowerVolBound;
00035       d_volumeUpperBound = upperVolBound;
00036     }
00037     
00038     inline double getUpperVolumeBound() const {
00039       return d_volumeUpperBound;
00040     }
00041     
00042     inline double getLowerVolumeBound() const {
00043       return d_volumeLowerBound;
00044     }
00045   };
00046  
00047   typedef boost::shared_ptr<ChiralSet> ChiralSetPtr;
00048   typedef std::vector<ChiralSetPtr> VECT_CHIRALSET;
00049 
00050 }  
00051 
00052 #endif