On Tue, 2003-01-28 at 10:11, egonw@sci.kun.nl wrote:
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

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Fabian Dortu
Phone: 32-475-599268
e-mail: Fabian.Dortu@wanadoo.be
Address: Vlamingenstraat 81/2,
3000 Leuven,
Belgium (Map)

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