newanalysis.helpers.calcOctant

newanalysis.helpers.calcOctant(com, isolute, nmolecules)

In a box, that is centered on a specific residue and rotated to its body-fixed frame, this determines in which octant around this molecule each other molecule is centered. For speed and memory efficiency, this information is encoded as follows:

x y z sign as bits in a binary number (0 for negative sign, 1 for positive sign), 3-bit number gives 8 dec. numbers -> 8 array indices needed

x y z 0 0 0 -> 0 0 0 1 -> 1 0 1 0 -> 2 0 1 1 -> 3 1 0 0 -> 4 1 0 1 -> 5 1 1 0 -> 6 1 1 1 -> 7