Hi list,
In atom.h, there are the following three functions:
//! \return the internal atom index (e.g., inside an OBMol)
unsigned int GetIdx() const { return((int)_idx); }
unsigned int GetIndex() const { return _idx - 1; }
unsigned long GetId() const { return _id; }
Can someone explain and/or document these in a bit more detail? I was
quite surprised that GetIdx and GetIndex are defined differently. What
is the role of _idx vs _id? Is there a reason that in GetIdx _idx is
cast from uint->int, then (implicitly) back to a uint?
I also see:
unsigned int _idx; //!< unique node index (GetIdx(), SetIdx())
unsigned long _id; //!< unique id
I'm not sure what the difference between these descriptions is either?
The reason I ask is that I'm trying to limit an OBFF calculation with
OBForceField::AddInt[er,ra]Group[s], which takes the atom index, but
it's not clear to me whether this means the index, the idx, or the id.
Thanks in advance,
Dave
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