Ah thanks, Tom. I wasn't aware of that site ... From: Tom Goddard <goddard@sonic.net> Sent: Monday, May 14, 2018 3:21 PM To: Markus Heller <mheller@cdrd.ca> Cc: chimera-users@cgl.ucsf.edu BB <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] insightgrid.py Hi Markus, The insightgrid.py script is on the Chimera Python scripts web site: http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts Tom On May 14, 2018, at 3:06 PM, Markus Heller <mheller@cdrd.ca<mailto:mheller@cdrd.ca>> wrote: Hi all, I'm looking for a copy of Tom's insightgrid.py script, referenced here: http://www.cgl.ucsf.edu/pipermail/chimera-users/2014-March/009651.html If somebody could let me know how to get hold of a copy, that'd be great! Thanks and Cheers Markus _______________________________________________ Chimera-users mailing list: Chimera-users@cgl.ucsf.edu<mailto:Chimera-users@cgl.ucsf.edu> Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users

Hi Markus, You can just comment out the lines in insightgrid.py that are checking the first line: if not h.startswith('RBT FFT GRID'): f.close() raise SyntaxError('Bad format: file %s does not start with line "RBT FFT GRID"' % path) by adding a # in front of each line like # if not h.startswith('RBT FFT GRID'): # f.close() # raise SyntaxError('Bad format: file %s does not start with line "RBT FFT GRID"' % path) Or you could change the ‘RBT FFT GRID’ to ‘PLI field for H2O’ so it matches the first line of your file. Tom

On May 14, 2018, at 4:00 PM, Markus Heller <mheller@cdrd.ca> wrote:

Hi Tom,

Quick follow-up: I tried the script in Chimera 1.12, but got an error about the file format, that the file doesn't start with line "RBT FFT GRID".

No surprise there, the file I'm looking at is the output from a PLI H2O map, which I've attached below. Would you be able to adapt the script or tell me what changes I need to make to my file in order for it wo work?

Thanks and Cheers Markus

Here are the first few lines of the file:

PLI field for H2O (1F10.3) 36.000 31.500 31.500 90.000 90.000 90.000 72 63 63 1 17 89 -38 25 -39 24 0.000 0.000 0.000 0.000 0.000

From: Tom Goddard <goddard@sonic.net> Sent: Monday, May 14, 2018 3:21 PM To: Markus Heller <mheller@cdrd.ca> Cc: chimera-users@cgl.ucsf.edu BB <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] insightgrid.py

Hi Markus,

The insightgrid.py script is on the Chimera Python scripts web site:

http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts

Tom

On May 14, 2018, at 3:06 PM, Markus Heller <mailto:mheller@cdrd.ca> wrote:

Hi all,

I'm looking for a copy of Tom's insightgrid.py script, referenced here:

http://www.cgl.ucsf.edu/pipermail/chimera-users/2014-March/009651.html

If somebody could let me know how to get hold of a copy, that'd be great!

Thanks and Cheers Markus

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