[Dock-fans] SPHGEN error

Michael Mysinger Michael.Mysinger at ucsf.edu
Thu May 28 17:05:21 PDT 2009


Well, looking quickly, it first tries this format without the chain id:
format(a3,i5,1x,a4,1x,2f8.3,f9.3,1x,a3,7x,3f7.3)

then this one with the chain id:
format(a3,i4,a1,1x,a4,1x,f7.3,2f9.3,1x,a3,7x,3f7.3)

and finally the one below, and fails on all. Indeed, there is a 
suspicious inconsistency between the first 2 format statements near the 
first floating point numbers.

Pasha, would it be possible to send the original .ms file that generated 
this error?

Eric, do you know which of "1x,2f8.3,f9.3,1x" or "1x,f7.3,2f9.3,1x" is 
more accurate?

Cheers,
Michael Mysinger
UCSF DOCK Team

Eric Pettersen wrote:
> On May 27, 2009, at 10:30 PM, pasha shak wrote:
>
>> apparent state: internal I/O last format: 
>> (A3,I3,A1,2X,A4,1X,F7.3,2F9.3,1X,A3,7X,3F7.3)
>
> Interesting.  This is not the format that DMS puts out (neither the 
> Chimera version nor the compiled version).  I believe the format 
> statement above will skate by if there is no chain ID.  If there is 
> one, it will blow up.
>
> Perhaps the format worked with the ancient ms program, but I don't 
> have access to that anymore.  At any rate, sphgen needs fixing if it's 
> going to work with DMS.
>
> --Eric
>
>                         Eric Pettersen
>                         UCSF Computer Graphics Lab
>                         http://www.cgl.ucsf.edu
>
>



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