11 #ifndef __RD_CHIRAL_SET_H__ 12 #define __RD_CHIRAL_SET_H__ 15 #include <boost/smart_ptr.hpp> 34 ChiralSet(
unsigned int pid0,
unsigned int pid1,
unsigned int pid2,
35 unsigned int pid3,
unsigned int pid4,
double lowerVolBound,
42 d_volumeLowerBound(lowerVolBound),
43 d_volumeUpperBound(upperVolBound) {
44 CHECK_INVARIANT(lowerVolBound <= upperVolBound,
"Inconsistent bounds\n");
45 d_volumeLowerBound = lowerVolBound;
46 d_volumeUpperBound = upperVolBound;
double getLowerVolumeBound() const
#define RDKIT_DISTGEOMETRY_EXPORT
#define CHECK_INVARIANT(expr, mess)
double d_volumeUpperBound
std::vector< ChiralSetPtr > VECT_CHIRALSET
double getUpperVolumeBound() const
boost::shared_ptr< ChiralSet > ChiralSetPtr
double d_volumeLowerBound
Class used to store a quartet of points and chiral volume bounds on them.
ChiralSet(unsigned int pid0, unsigned int pid1, unsigned int pid2, unsigned int pid3, unsigned int pid4, double lowerVolBound, double upperVolBound)