[Chimera-users] insightgrid.py

[Tom Goddard]

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 at 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 at sonic.net> 
> Sent: Monday, May 14, 2018 3:21 PM
> To: Markus Heller <mheller at cdrd.ca>
> Cc: chimera-users at cgl.ucsf.edu BB <chimera-users at 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 at 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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