From: Robert H. <ha...@st...> - 2010-06-26 15:27:42
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Chuck, feature, not bug. Isosurfaces are not included in the "display" command. Display, hide, select -- these are all just atom selections, not objects. But you can create the isosurface within the specified range first, then display it... # Select 6 amino acids, hide everything that isn't selected, then display anything within 100.0 VDW radii of the amino acids' atoms subset; select {{PROTEIN and {[THR]1:A or [THR]2:A or [CYS]3:A or [CYS]4:A or [PRO]5:A or [SER]6:A}}}; hide not selected; #>BH> [why this?] display WITHIN(100.0, selected); display WITHIN(2.0, selected); # Show the isosurface for Chain A #>BH>parallel isn't gaining you anything here because you are only specifying one process. subset; parallel makeIsos{process{ #>BH>now do the WITHIN option for isosurface; also modified your ignore parameter just for looks: select ...x... ignore ... not x.... subset; select {A and PROTEIN}; isoSurface surfaceA within 2.0 {selected} select(within(chain,*:A)) ignore (not within(chain,*:A)) VDW 90 % color TRANSLUCENT 230.4 [192,208,255] NOFILL molecular; }}; set multiProcessor true; show mulitProcessor; makeIsos; Bob On Fri, Jun 25, 2010 at 11:38 AM, Charles Shubert <csh...@mi...> wrote: > Bug or Feature? "display WITHIN(2.0, selected)" does not hide isosurface. > Script below. > > Thanks, > > --Chuck > > # Test script > load http://pdb.rcsb.org/pdb/files/1CRN.pdb; > > # Show the helices > subset; select {[ILE]7:A or [VAL]8:A or [ALA]9:A or [ARG]10:A or [SER]11:A > or [ASN]12:A or [PHE]13:A or [ASN]14:A or [VAL]15:A or [CYS]16:A or > [ARG]17:A or [LEU]18:A or [PRO]19:A or [GLU]23:A or [ALA]24:A or [ILE]25:A > or [CYS]26:A or [ALA]27:A or [THR]28:A or [TYR]29:A or [THR]30:A}; > structure HELIX {{[ILE]7:A or [VAL]8:A or [ALA]9:A or [ARG]10:A or > [SER]11:A or [ASN]12:A or [PHE]13:A or [ASN]14:A or [VAL]15:A or [CYS]16:A > or [ARG]17:A or [LEU]18:A or [PRO]19:A or [GLU]23:A or [ALA]24:A or > [ILE]25:A or [CYS]26:A or [ALA]27:A or [THR]28:A or [TYR]29:A or > [THR]30:A}}; color ribbons structure; ribbons 1.66; > > # Show the sheet > subset; select {[THR]1:A or [THR]2:A or [CYS]3:A or [CYS]4:A or [CYS]32:A > or [ILE]33:A or [ILE]34:A or [ILE]35:A}; > structure SHEET {{[THR]1:A or [THR]2:A or [CYS]3:A or [CYS]4:A or [CYS]32:A > or [ILE]33:A or [ILE]34:A or [ILE]35:A}}; color ribbons structure; ribbons > 1.66; > > # Show the turns > subset; select {[PRO]5:A or [SER]6:A or [GLY]20:A or [THR]21:A or [PRO]22:A > or [GLY]31:A or [PRO]36:A or [GLY]37:A or [ALA]38:A or [THR]39:A or > [CYS]40:A or [PRO]41:A or [GLY]42:A or [ASP]43:A or [TYR]44:A or [ALA]45:A > or [ASN]46:A}; > structure TURN {{[PRO]5:A or [SER]6:A or [GLY]20:A or [THR]21:A or > [PRO]22:A or [GLY]31:A or [PRO]36:A or [GLY]37:A or [ALA]38:A or [THR]39:A > or [CYS]40:A or [PRO]41:A or [GLY]42:A or [ASP]43:A or [TYR]44:A or > [ALA]45:A or [ASN]46:A}}; color ribbons structure; ribbons 1.66; > > # Show the isosurface for Chain A > subset; parallel makeIsos{process{ subset; select {A and PROTEIN}; > isoSurface surfaceA select(within(chain,*:A)) ignore (within(chain,not *:A)) > VDW 90 % color TRANSLUCENT 230.4 [192,208,255] NOFILL molecular;}}; set > multiProcessor true; show mulitProcessor; makeIsos; > > # Select 6 amino acids, hide everything that isn't selected, then display > anything within 100.0 VDW radii of the amino acids' atoms > subset; select {{PROTEIN and {[THR]1:A or [THR]2:A or [CYS]3:A or [CYS]4:A > or [PRO]5:A or [SER]6:A}}}; > hide not selected; > display WITHIN(100.0, selected); > > # now display within 2 VDW radiis the selection > # NOTE: the isosurface doesn't behave like the structures. The entire > isosurface continues to be displayed. > # QUESTION: Is this a bug or a feature? > display WITHIN(2.0, selected); > > > > > ------------------------------------------------------------------------------ > ThinkGeek and WIRED's GeekDad team up for the Ultimate > GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the > lucky parental unit. See the prize list and enter to win: > http://p.sf.net/sfu/thinkgeek-promo > _______________________________________________ > 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 |