From: Robert H. <ha...@st...> - 2010-02-22 21:58:23
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and there is also getproperty moleculeInfo On Mon, Feb 22, 2010 at 3:57 PM, Robert Hanson <ha...@st...> wrote: > Right. The groupID of non-PDB atoms is 0. > But Jmol will construct the molecules. > > print {atomno = 3}.molecule > > for instance. These two are synonymous: > > x = {atomno=3}.molecule > select molecule = x > > and > > select within(molecule, atomno=3) > > > > > On Mon, Feb 22, 2010 at 3:43 PM, Thomas Stout <tho...@gm...>wrote: > >> >> And just to clarify my understanding: there is no concept of "GROUP" for >> non-PDB/mmCIF files, correct? >> >> I am currently battling a similar logic problem & I think what I need to >> do is write my own group(index) variable to count up the number of discrete >> molecules in a coordinate file. So, for example, I would clump together the >> first loaded atom & all atoms to which it was covalently bonded, then take >> the next atom that is not in the first clump & all its bonded mates, et >> cetera. >> >> -Tom >> >> >> >> >> On Mon, Feb 22, 2010 at 1:36 PM, Robert Hanson <ha...@st...>wrote: >> >>> Careful -- "3" there is what we call the "atomIndex" not the "atomNumber" >>> -- the distinction there is that "atomIndex" starts at 0, and atomNumber >>> could be anything depending upon the file, but usually starts with 1. Better >>> is: >>> >>> select atomno=3 >>> >>> or >>> >>> select atomIndex=3 >>> >>> just so you are more explicit about what you are selecting. >>> >>> >>> >>> >>> On Mon, Feb 22, 2010 at 3:10 PM, Oliver Stueker < >>> rev...@us...> wrote: >>> >>>> Hallo Alexander, >>>> >>>> On Mon, Feb 22, 2010 at 14:40, Alexander Rose >>>> <ale...@we...> wrote: >>>> > Hi all, >>>> > >>>> > maybe someone can help. >>>> > >>>> > I have an atomno, that I can select with 'select ({3})'. Now but I >>>> want to select the residue the atom is belongs to. Is that even possible? >>>> >>>> select within(GROUP, ({3}) ) >>>> >>>> > Thanks. >>>> > >>>> > Greetings >>>> > Alex >>>> > >>>> >>>> >>>> Oliver >>>> >>>> >>>> ------------------------------------------------------------------------------ >>>> Download Intel® Parallel Studio Eval >>>> Try the new software tools for yourself. Speed compiling, find bugs >>>> proactively, and fine-tune applications for parallel performance. >>>> See why Intel Parallel Studio got high marks during beta. >>>> http://p.sf.net/sfu/intel-sw-dev >>>> _______________________________________________ >>>> Jmol-users mailing list >>>> Jmo...@li... >>>> https://lists.sourceforge.net/lists/listinfo/jmol-users >>>> >>> >>> >>> >>> -- >>> Robert M. Hanson >>> Professor of Chemistry >>> St. Olaf College >>> 1520 St. Olaf Ave. >>> Northfield, MN 55057 >>> http://www.stolaf.edu/people/hansonr >>> phone: 507-786-3107 >>> >>> >>> 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 >>> >>> >>> ------------------------------------------------------------------------------ >>> Download Intel® Parallel Studio Eval >>> Try the new software tools for yourself. Speed compiling, find bugs >>> proactively, and fine-tune applications for parallel performance. >>> See why Intel Parallel Studio got high marks during beta. >>> http://p.sf.net/sfu/intel-sw-dev >>> _______________________________________________ >>> Jmol-users mailing list >>> Jmo...@li... >>> https://lists.sourceforge.net/lists/listinfo/jmol-users >>> >>> >> >> >> ------------------------------------------------------------------------------ >> Download Intel® Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> _______________________________________________ >> Jmol-users mailing list >> Jmo...@li... >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> >> > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > 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 > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 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 |