Ok, then we should add this... can you explain me what the proper place wouldbe? 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
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