Re: CCL:unit cell replication routine

[Craig Taverner <craig (- at -) hobbes.gh.wits.ac.za>]

 > I am looking for a Fortran code that takes in crystallographic
 > specification of a molecule and replicates a sufrface from that.
 I have a "C" code program that can read crystallographic atomic data
 in
 various formats and perform symmetry operations on it, including boxing
 the system into a specified box of unit cells (with automatic expansion
 using input symmetry, and removal of redundant atoms on special
 positions).  It also doesn't seem to suffer from the common bug I've
 found in most commercial fortran codes (eg. schakal and Sybyl/crysin)
 where two fold axes are often messed up.
 Sorry it's not in fortran.
 If you're interested, the program is called 'steric' and can be found in:
 ftp://hobbes.gh.wits.ac.za/pub/steric/
 It is a program designed to do a large variety of other taskes, but can
 be used for symmetry expansion as well.  See the module 'crystal.c' for
 the specific code.
 Cheers, Craig
 "Never make anything simple and efficient when a way can be found to
  make it complex and wonderful."
 Craig Taverner
 Structural Chemistry, University of the Witwatersrand, South Africa
 tel:   +27-11-716-2290                fax: +27-11-716-3826
 email: craig (- at -) hobbes.gh.wits.ac.za
 www:   http://www.gh.wits.ac.za/craig