User 870ab5b546
29-01-2013 17:10:09
Hello,
The API around MoleculeGraph.calcCenter(), calcOutRect(), and calcOutRectCenter() is not very helpful. I presume that calcCenter() returns the x, y, and z values of the point at the geometric center of the MoleculeGraph, and I think that calcOutRect() returns the maximum dimensions of the MoleculeGraph in the x, y, and z directions. Is that so? If yes, does calcOutRectCenter() merely return 0.5 * calcOutRect(), or does it return the same value as calcCenter()?
-- Bob
ChemAxon 2c555f5717
30-01-2013 09:20:57
Dear Bob!
- calcCenter()
- calculates a point which is the average of all atom's cordinates (the centroid of the molecule)
- calcOutRect()
- calculates a point which represents one end of the longest body diagonal of the smallest enclosing cuboid. The other end of the diagonal is started form the origo.
- calcOutRectCenter()
- Calculates the center of the smallest enclosing cuboid on int's place.
I hope, I was helpful enough. Please let me know if I can help with anything else.
Regards:
Balázs