From: Miguel Howard <[EMAIL PROTECTED]> Date: Thursday, November 27, 2003 9:43 am > > We think we understand what is intended by the expressions > select *.fe > and > select *.ca >... > Q: There is a calcium atom in the .pdb file and we evaluate the > expression 'select *.ca' ... Should the calcium atom be selected? >
As an inorganic chemist using pdb, I always regarded 'ca' in chime/rasmol as a reserved word for use as in the series ca, cb, cg (for describing amino acids) rather the series mg, ca, sr, ba (elements, etc.), and this wasn't bothersome or worrisome as long as I could specify 'select calcium' or 'select *.calcium' and get by. (In fact, it makes the script just a bit more readable.) On the other hand, I do have occasion to work with iron atoms of different oxidation states within the same mineral, for example Fe2+ and Fe3+ in magnetite, and I'd like to be able to easily specify, color, and size them differently in the visualization. --Phil Barak ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. Does SourceForge.net help you be more productive? Does it help you create better code? SHARE THE LOVE, and help us help YOU! Click Here: http://sourceforge.net/donate/ _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
