Ok, then we should add this... can you explain me what the proper place would be? I've got code for the P2_1 2_1 2_1 space group... Egon
I think the best place to put that code is in UnitCellBox.java.
This class stores
-the primitive vectors
-the atomic positions in reduced coordinates
-the atom types
-the space goup number (International Tables for Crystallography). So far the space goup number is always 1.
I propose to store *all* the atoms inside the unit cell as if the spacegroup was 1. Three methods must be implemented:
-findSpaceGroup() which *computes* the space group.
-getSpaceGoup() which simply *returns* the stored space goup.
-UnitCellBox(double[][] rprim, double[] acell,
boolean isAtomicPositionsCart, int[] atomType,
double[][] atomPos, int spgroup), a constructor that computes the atomic positions based on the asymetric atoms and the given space group.
Does it seem reasonnable?
Fabian
|
*********
Fabian Dortu
*********************************************** |
