#529 unaccurate plot of an Isosurface MAPPED with a variable


I am not sure if it is a bug or my inability to use the isosurface MAP feature.
Please find the description in the text
Sincerely yours,
Romuald Poteau


  • Bob Hanson

    Bob Hanson - 2012-04-13

    Tests on =1CRN mapping a variable assigned to temperature using

    set userColorScheme [x000073] [x0003B6] [x0212FF] [x7E7AF8] [xD2D6F8] [xFFFFFF] [xFFD0D0] [xF87D6A] [xF30004] [x990003] [x730213]
    x = {*}.temperature.all
    isosurface s1 sasurface map variable x
    color $s1 "user" range 0 20

    works fine. It's possible that your data does not have many points within that last color group. If you want to emphasize that group, then set your range somewhat within that range to force more colors to "saturate" the spectrum.

  • Romuald Poteau

    Romuald Poteau - 2012-04-14

    "It's possible that your data does not have many points within
    that last color group".

    It is the case, which makes to the interest to visualize the specific behavior of these two atoms.
    Surprisingly, if I set the range within the values of these atoms, I don't get the expected colors at all.

    By the way, if I do so, I will not follow the scale given in the pdf file and what I need is a strict correspondence color <-> property, in the range of interest. If necessary, I can send you my data and a tentative of expected colors roughly drawn with Gimp.

  • Bob Hanson

    Bob Hanson - 2012-04-14

    I'll need a .JMOL file created from that view you show in the PDF. Just use

    write toBob.jmol

    and send me that, please. hansonr@stolaf.edu


Log in to post a comment.

Get latest updates about Open Source Projects, Conferences and News.

Sign up for the SourceForge newsletter:

No, thanks