## Re: [Jmol-users] Silly question about selecting by coordinates

 Re: [Jmol-users] Silly question about selecting by coordinates From: Bob Hanson - 2008-05-27 05:27:45 ```Do you know the coordinates already? If you know the coordinates, you can just use: select within(0.1,{x,y,z}) where x, y, and z are numbers or fractions such as 1/2 (in crystallographic systems). If you want to know an atom's x,y,z coordinates, use print {atomno=3}.xyz or use them in a command like this: select within(1.5,@{{carbon}[4].xyz}) That's "select all atoms within 1.5 angstroms of the fourth carbon's coordinate." You really don't need xyz here because one atom is specified: select within(1.5,@{{carbon}[4]}) but if you used select within(1.5,@{{carbon}}) that would be "within 1.5 angstroms of the AVERAGE carbon position" and select within(1.5,carbon) would be "within 1.5 angstroms of ANY carbon atom" Bob Hanson Matteo Riondato wrote: >Hi folks, >I'm looking for the correct expression to select an atom by its >(X,Y,Z) coordinates. Is it possible? Can someone please help me and >tell me the correct expression? >Thanks in advance and >best regards > > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Microsoft >Defy all challenges. Microsoft(R) Visual Studio 2008. >http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >Jmol-users@... >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 ```

 [Jmol-users] Silly question about selecting by coordinates From: Matteo Riondato - 2008-05-26 10:54:23 Attachments: application/pgp-signature ```Hi folks, I'm looking for the correct expression to select an atom by its (X,Y,Z) coordinates. Is it possible? Can someone please help me and tell me the correct expression? Thanks in advance and best regards -- Matteo Riondato FreeBSD Committer (http://www.FreeBSD.org) FreeSBIE Developer (http://www.FreeSBIE.org) GUFI Staff Member (http://www.GUFI.org) ```
 Re: [Jmol-users] Silly question about selecting by coordinates From: Bob Hanson - 2008-05-27 05:27:45 ```Do you know the coordinates already? If you know the coordinates, you can just use: select within(0.1,{x,y,z}) where x, y, and z are numbers or fractions such as 1/2 (in crystallographic systems). If you want to know an atom's x,y,z coordinates, use print {atomno=3}.xyz or use them in a command like this: select within(1.5,@{{carbon}[4].xyz}) That's "select all atoms within 1.5 angstroms of the fourth carbon's coordinate." You really don't need xyz here because one atom is specified: select within(1.5,@{{carbon}[4]}) but if you used select within(1.5,@{{carbon}}) that would be "within 1.5 angstroms of the AVERAGE carbon position" and select within(1.5,carbon) would be "within 1.5 angstroms of ANY carbon atom" Bob Hanson Matteo Riondato wrote: >Hi folks, >I'm looking for the correct expression to select an atom by its >(X,Y,Z) coordinates. Is it possible? Can someone please help me and >tell me the correct expression? >Thanks in advance and >best regards > > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Microsoft >Defy all challenges. Microsoft(R) Visual Studio 2008. >http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >Jmol-users@... >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 ```
 Re: [Jmol-users] Silly question about selecting by coordinates From: Matteo Riondato - 2008-05-27 06:48:16 Attachments: application/pgp-signature ```On Tue, May 27, 2008 at 12:27:31AM -0500, Bob Hanson wrote: > [detailed answer] Thanks a lot! Best regards -- Matteo Riondato FreeBSD Committer (http://www.FreeBSD.org) FreeSBIE Developer (http://www.FreeSBIE.org) GUFI Staff Member (http://www.GUFI.org) ```