How easy would it be to support the 2-D Insight XTL files generated by Cerius2? These have the following format: TITLE caco3-5116 from Cerius2 DIMENSION 2 CELL 12.51664 15.34671 78.82407 SYMMETRY LABEL P1 SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000 ATOMS NAME X Y Z CHARGE TEMP OCCUP SCAT CA 0.01428 -0.02268 -0.19534 2.0000 0.0000 1.0000 CA2+ CA 0.51820 -0.01772 -0.32523 2.0000 0.0000 1.0000 CA2+ CA 0.34431 0.79267 -0.95245 2.0000 0.0000 1.0000 CA2+ CA 0.84723 0.79213 -0.98844 2.0000 0.0000 1.0000 CA2+ CA 0.18437 0.59435 -1.56634 2.0000 0.0000 1.0000 CA2+ The main differences seem to be the DIMENSION 2 keyword and the specification of A, B and GAMMA only. One awkward feature is that the X and Y co-ordinates are fractional and the Z is cartesian and unscaled. I had a quick play with the code in file.c and got it to do *most* of what is needed, ie read in the co-ordinates and unit cell. However to cope with the fact that the z co-ords are cartesian I simply defined data->pbc = 1.0. This is not consistent with the way MARVIN files data->are handled. Is this an easy or difficult thing to fix? Ideally I'd like to be able to read in a 2X XTL file from Cerius, edit it and possibly write it as a MARVIN restart file, if there was some way to define regions. Here are my hacked up changes for inspection.
Keith Refson -- Dr Keith Refson, "Paradigm is a word too often used by those who would Dept of Earth Sciences like to have a new idea but cannot think of one." Parks Road, -- Mervyn King, Deputy Governor, Bank of England Oxford OX1 3PR, UK Keith.Refson@ Tel: 01865 272026 earth.ox.ac.uk Fax: 01865 272072