>> Yes, 'bondcount' supplies the same functionality as 'connected()' [snip] > Oh, did you look carefully at my last Compiler class code?
The compiler changes gave me the 'willies' > MUCH more > than simply counting bonds. Please -- that is important. > > clauseConnected ::= CONNECTED ( integer , integer , expression ) | > CONNECTED ( integer , expression ) | > CONNECTED ( integer , integer ) | > CONNECTED ( expression ) | > CONNECTED ( integer ) | > CONNECTED > > thus: > > connected(minbonds, maxbonds, atomExpression) > connected(nbonds, atomExpression) > connected(minbonds, maxbonds) > connected(atomExpression) > connected(nbonds) > > Far as I can tell, you are only implementing the last of those, right? One can use bondcount with comparison operators. So this gives connected(minbonds, maxbonds) --> bondcount >= minbonds && bondcount <= maxbonds > Here's the thing: with more flexible polyhedra we will have need to be > very specific in selecting out what centers we are turning into > polyhedra. The issue, I found, is that when you generate a few unit > cells worth of atoms, some are always on the edge and not really > desired. What connected(....) does is allow a very fine-grained > selection of these otherwise difficult to select atoms so that they > cna be included or excluded. OK > Trust me on this... we need the full clauseConnected() My impression was that the combination of bondcount and within() was sufficient. Please try to give me a simple explanation of how the atomExpression behaves within the context of evalution of connected(atomExpression) connected(nbonds, atomExpression) connected(minBonds, maxBonds, atomExpression) Then I'll take another look. Miguel ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid0944&bid$1720&dat1642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
