Geoff, > However there are still problems with unitcells where at least one of > alpha beta or gamma <> 90 degrees e.g. Be and S8 monoclinic. Have > perhaps alpha, beta or gamma got transposed in the Jmol10pre6 code? or > perhaps sin got switched for cos somewhere? - There's something not > right :-(.
I found the problem with the unitcell in v10pre6 ... I was doing a matrix multiplication 'backwards'. The earlier code was calculating the corners of the unitcell cage 'by hand'. It was somewhat big and somewhat ugly. I decided to replace that with a cleaner matrix multiply. The library routine that I am using provides a 'transform' operation for applying a transform matrix to a point. It multiplies matrix x point but I continue to think in terms of point x matrix Therefore, I constructed the crystal transformation matrix by rows ... it needed to be constructed by columns. Please be on the lookout for additional bugs in this unitcell/crystal area. I am still very much a novice in this area and I am prone to make mistakes. Thanks for catching this. Geoff, I will mail you the 'fixed' applet in a separate message offlist. Miguel ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
