> Well, now that Jmol HEAD *can* show crystals, we no longer need Fabian's > code... OK, I thought we needed it to do the calculations.
>> As I understand it, the atoms in the other cells are reflections and >> translations of the atoms in the unitcell. > > Atoms in the *same* cell *can be* symmetry related atoms... that > depends... but for crystallographers it is easy to convert the symmetry > space group to P1, meaning that no symmetry operations need to be > applied anymore... Understood. > 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? >> (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 Miguel ------------------------------------------------------- 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
