On Friday 03 October 2003 17:07, Fabian Dortu wrote: > I first have to dive into CDK to figure out how crystal could be > inserted into the class tree...
The CDK Crystal object at this moment is a simple AtomContainer, and it contains only the atoms in the assymetric unit cell... At this moment, it does not store the symmetry operation(s), but this is something we should add... (question: how?) Jmol then, has iterators which loop over all atoms that need to be displayed... And this is very handy indeed, because we only need a CrystalIterator which will show the atoms in the Crystal object, and then those again by applying the symmetry opertations to get the complete unit cell... A second thing is, that we need to be able to display more than one unit cell, but say 2x2x2 unit cells... with all content... Again, this is were the iterators come in... here the iterator repeats the process in the previous paragraph for each unit cell it has to plot... The only thing remaining is how the unit cell axis (i.e. the complete box) is to be drawn... Miguel, such would ofcourse not be taken care of by the AtomIterator (or BondIterator), but how *would* Jmol draw the crystal cell axes? Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html ------------------------------------------------------- This sf.net email is sponsored by:ThinkGeek Welcome to geek heaven. http://thinkgeek.com/sf _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
