From: Miguel <[EMAIL PROTECTED]> > 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.
I quite agree that there is purpose to parsing a CIF file so that (x) info in the xyz coordinates doesn't make Jmol quit or explode--that CIF file is a record as well as a file format for display. Similarly, it's seems reasonable to allow Jmol to work with CIF files with bond lengths, even (x), since that is a part of the record. But I'm not certain what a *rendering program* is supposed to _do_ with the bond lengths, let alone the uncertainty in the bond length...especially when Jmol has a measuring tool that allows one to independently measure those lengths, angles, and torsions from the xyz coordinates of the displayed atoms. (In fact, that's probably what we would be directing students to do with the measuring tools.) --Phil Barak > > > There is currently no good mechanism to store this type of bond- > specificdata 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 > ------------------------------------------------------- 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
