On 13/08/2013 12:53, Maxim V. Lobanov (MSU) wrote:
Dear colleagues,
I apologize for a basic question.
Could anybody advice a freeware which would convert Cartesian
coordinates (ideally, from a simple xyz list) into crystal ones, using
user-supplied lattice basis vectors?
It is clear that formulae are simple and available in
textbooks, but it is also easy to make mistakes in non-orthogonal
case, and I want to check myself (my code).
Or maybe Fortran/C/whatever code (would be even better)?
Sincerely,
Maxim.
________________________________
Maxim V. Lobanov
Inorganic Crystal Chemistry lab.
Moscow State University
mailto:[email protected]
This is not so simple as the reverse procedure (crystal to orthogonal),
as you will need to know not only the method used to orthogonalise the
coordinates in the first place but the shift needed to relate your
coordinates to the origin of the unit cell.
Bob Gould
--
Robert Gould Tel. 0131 667 7230 or 0796 040 3872
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