Pat wrote: AND, now with this CIF capability, Jmol could be enhanced to include the calculation of the estimated standard deviations on bond distances, bond angles, torsion angles, etc. When a crystallographic paper references, e.g., a bond distance, it will list it like those bond distances in the CIF selection above. The Ga1 O2 bond distance is 1.959(3) Angstroms - the "(3)" means the estimated standard deviation (or standard error) in that individual bond distance is 0.003 Angstrom. These errors are calculated from the errors in the crystal coordinates, which are depicted in the same fashion, as nos. inside parentheses.
There is currently no good mechanism to store this type of bond-specific data in Jmol. Q: How important is this type of data? Q: How important is this type of data for teaching purposes? Miguel ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
