Re: [Jmol-users] Displaying multiple isosurfaces in multiple frames

[Shore, J. <Jay.Shore@SDSTATE.EDU>]

I think you need a space between ID and the number.
Jay



From: Sebastian Potthoff <seb...@gm...<mailto:seb...@gm...>>
Reply-To: "jmo...@li...<mailto:jmo...@li...>" <jmo...@li...<mailto:jmo...@li...>>
Date: Thursday, July 19, 2012 2:45 PM
To: "jmo...@li...<mailto:jmo...@li...>" <jmo...@li...<mailto:jmo...@li...>>
Subject: [Jmol-users] Displaying multiple isosurfaces in multiple frames

Hello everyone,

I am stuck on a scripting problem.

I'd like to load an isosurface (data from a cube file) to each frame of a trajectory to get an animation displaying the isosurface.

While I can perfectly manage this by hand, going to each frame of the trajectory, load the isosurface and giving it an unique ID, I can't make it work in a "for loop":

What I've tried is this:


frame 1

cubeArray = ["cube_file1", "cube_file2"]

num_frames = getProperty("modelInfo.modelCount")

for (var i = 1; i <= num_frames; i = i+1)

cube_file = "./" + cubeArray[i]
iso_id = "ID" + i

   isosurface @iso_id cutoff 0.02 @cube_file

 frame next
end for

The problem seems to be that when it gets to the @iso_id it will replace it with a String like : "ID2" which causes the isosurface command to look for a file named ID2 caused by the " " and doesn't give it a proper ID.

BTW the link to the cube file works perfectly fine.

Can anyone help me with this? I hope I'm at the right place. This is the first time I post something in the mailing list and I couldn't find anything in the documentation or the web itself.


Thanks very much,

Sebastian