From: R. K. W. <we...@cs...> - 2007-06-26 17:12:27
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On Sat, 23 Jun 2007, Angel Herraez wrote: > Your description fits perfectly with using "monitor" lines (a.k.a. measurements). > >> So when there's a distance >> restraint between two atoms we'd like to show this with a line that's >> dashed, or a different color, or something like that. > > If your know the atom numeric IDs, just use: > > monitor 13 16 > > ( synonims: measure(s), measurement(s) ) > > which will draw a line between atoms 13 and 16, white and dashed by default and with the > distance measurement. > You can hide the measurement label using > > set monitor off > > and the type of line using: > > color monitor yellow > color monitor [xFFFF00] > set monitor 3 > set monitor 8 > set monitor dotted > > For more details and options, see > http://chemapps.stolaf.edu/jmol/docs/#measure > > > If you don't know the atom ID numbers, you can use > > monitor (atom expression) (atom expression) > > including the parentheses. > > If you want to restrict based on distance, use > > monitor range (etc.) > > in fact, I'm quite sure you can do automatic coloring based on distance by using Jmol's > recent "molecular math" capabilities --though I cannot help on that--. > > >> We'd also like to >> give an indication if the restraint is violated (the actual distance is >> less than the min or greater than the max) -- maybe change the color, or >> change to a different pattern of dashes, or something like that. > > See above Fantastic! That sounds like just what we need! Thanks for the info. Kent --------------------------------------------------------- R. Kent Wenger, Associate Researcher (we...@cs...) Computer Sciences Department, room 4291 University of Wisconsin-Madison 1210 W. Dayton St. Madison, WI 53706-1685 608-262-6627 (office); 608-262-1204 (department) 608-233-1840 (home) Web page: http://www.cs.wisc.edu/~wenger/ --------------------------------------------------------- |