Subject: Re: CCL:unit cell replication routine

From: Craig Taverner <[email-masked]>
Date: Thu, 11 Jan 1996 08:25:00 +0200 (GMT+0200)

> 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: [email-masked]
www:   http://www.gh.wits.ac.za/craig