From: Robert H. <ha...@st...> - 2008-09-01 01:38:18
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almost. This of course depends upon the file format. But for auxiliaryInfo the individual model data are under the vector "models" because there is also auxiliaryInfo for the model set as a whole as well. {1.3} means the third model of the first file, but that still returns a vector of models of length 1. var Energy = jmolEvaluate('getProperty("auxiliaryInfo.models[1].zeroPoint", {1.3})', 1) (I think) On Sun, Aug 31, 2008 at 12:34 PM, Jeff Hansen <jh...@de...> wrote: > So for example, could I use the following to get the zero point energy from > the third model in the first file loaded into the second applet of several > applets on a page? > var Energy = jmolEvaluate('getProperty("auxiliaryInfo.zeroPoint", {1.3}, > 1)') > > *********************************************** > Jeff Hansen > Department of Chemistry and Biochemistry > DePauw University > 602 S. College Ave. > Greencastle, IN 46135 > jh...@de... > *********************************************** > > > On Aug 30, 2008, at 11:45 PM, Robert Hanson wrote: > > getProperty can be a very inefficient function. The algorithm is designed > to return the entire property set, then do the selections. So, for example, > if you say: > > print getProperty("atomInfo[3]") > > and there are 30000 atoms, then first a vector containing 30000 elements is > produced and only after that is one selected. > > I'm reminded that I thought of that and had a solution to it but forgot. > The alternative format: > > print getProperty("atomInfo", {atomIndex=3}) > > is far more efficient, as it only creates a single atomInfo entry -- an > array with one element. > > I've checked in code now that combines these: > > print getProperty("atominfo[1].sym", {atomIndex=3}) > > creates only one entry and then selects the information about atom symbol > from that single entry. ([0] would work as well, because that means "the > last entry", and there is only one) > > In checking through the code, I also noticed that "bondInfo" works > similarly, but both atoms of the bond must be selected. I've now changed > that so that if you specify just one atom, then "bondInfo" gives you what > you think it would -- the bond info for that atom: > > print getProperty("bondInfo", {atomno=2}) > > [[ information about all bonds to atom #2 are displayed ]] > > Similarly, > > print getProperty("bondInfo[1]", {atomno=2}) > > give information about just the first bond to atom #2. > > In addition, getProperty("modelInfo") was not allowing an atom expression, > but it seems to me that would make sense as well: > > print getProperty("modelInfo", {atomIndex=2}) > > or perhaps > > print getProperty("modelInfo", {1.3}) > > So I have added that. > > Finally, getProperty("auxiliaryInfo") also could allow for specifying the > model, so I have added that as well: > > print getProperty("auxiliaryInfo", {1.3}) > > > These changes should make for much more efficient extraction of > information. > > Bob > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > Northfield, MN > http://www.stolaf.edu/people/hansonr > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's > challenge > Build the coolest Linux based applications with Moblin SDK & win great > prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > > http://moblin-contest.org/redirect.php?banner_id=100&url=/_______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's > challenge > Build the coolest Linux based applications with Moblin SDK & win great > prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > http://moblin-contest.org/redirect.php?banner_id=100&url=/ > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |