-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Thursday 05 February 2004 14:40, Miguel Howard wrote: > > And support for P1 is a very good start... > > > > Atoms in other cells are only related by translation along a or b or c > > or of any combination of these unit cell axes. > > So, once they are in P1 then all you have to do is translate the origin to > the other vertices?
Yes. > >> (I think that Peter previously > >> said that there were 243(?) types of transformations.) In any case, > >> for a given unitcell we should be able to construct transform matrices > >> to generate the siblings. > > > > I don't think it is that difficult either... but let's skip space groups > > for now... > > > >> Q: Egon, can you do the calculations (or explain how to do the > >> calculations) to transform the atoms from the unit cell into the > >> neighboring cells? > > > > Let me know where I need to put the code... > > There may not be a need for you to give me any more code. > > Are you saying that all I have to do is translate the origin to the other > 7 vertices of the unit cell: > a, b, a+b, c, a+c, b+c, a+b+c Yes. Jmol b6 had unit cell 0,0,0 for the original one... and one could set things like [-1,-1,-1]-[1,1,1] for a 3x3x3 crystal box... Egon - -- [EMAIL PROTECTED] PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFAIkkNd9R8I9Yza6YRAg6yAKCT5QXlV8yRaIk8nXMqvlNsfE7I2ACgzLm7 jJXFI7lruIOF15LRsWrWvjo= =daK3 -----END PGP SIGNATURE----- ------------------------------------------------------- The SF.Net email is sponsored by EclipseCon 2004 Premiere Conference on Open Tools Development and Integration See the breadth of Eclipse activity. February 3-5 in Anaheim, CA. http://www.eclipsecon.org/osdn _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
