jpw@uclachem.UUCP (James Wilkinson) (09/05/89)
I would like some opinions regarding the best, or most efficient data structure, in which one would store 3-d coordinates for a dynamic lattice of points. Such a structure should be able to account for the different crystal lattice types, such as hexagonal close packing (hcp), ccp, fcc, bcc and so forth. Starting with such a structure developed at run-time, one would allow harmonic motion to occur in the 3-d structure. I can use graph theory to compose an appropriate structure, but this would not be efficient since I would spend a lot of time traversing my trees. If I use arrays, things are a little messy since you don't know the 3-d periodic structure in advance, nor its size (and I'm trying to stay away from FORTRAN), not to mention the tempation to make the array 1-d for vector processing purposes. Thus, I wish for a way to dynamically create a 3-d array of points without predeterming the periodic symmetry which is somewhat effic- ient and readable. Thanks to anyone who can wade through my request and suggest something. JaW james@abby.chem.ucla.edu