fredmarlton Hi all, There are some nice macros for outputting atom distances and angles (http://topas.dur.ac.uk/topaswiki/doku.php?id=get_distance). But is there a way to output polyhedral volume? Thanks, Fred
johnsoevans I'm not aware of anything built-in (short of writing out the relevant equations). I'm sure you know this already, but something like vesta will do this and is free. Many years ago I used a program called ivton. There's also James Cumby and Paul Attfields work on polyhedral analysis. I think their routines will handle multiple structures if that's needed.
rowlesmr I started writing out the equations, then I gave it up as a bad idea. I couldn't find any way to easily write general functions (ie prm d12 = Calc_Distance(s1, s2);) in order to calc the volume of a general polyhedron. The only way I found would be to input series of tetrahedra which make up the polyhedron of choice and calc the volume as a sum. I know the formula, but lack a simple way to just get an atom-atom distance out in a single line. Matthew
fredmarlton Thank you both :-) I usually use the VESTA method, but thought someone smarter than me might have created a macro already ;-)