[phenixbb] iotbx.shelx.from_ins

Foelker, Andrew Andrew.Foelker at bruker-axs.com
Thu Jan 10 09:46:23 PST 2008

Hi Ralf

The reason that I was receiving the exception was that the continuation
lines in the .RES file were incorrect.  Luc Bourhis noted that "if a
line finishes with  
"=", then the next line must start with a whitespace for the  
continuation to be valid. There are no such whitespaces in your file."
Passing the from_ins function a "clean" .RES file fixed the problem as I
am now able to render the atoms.

As a side question, how would I get bond data from the structure
returned from the from_ins function so as to be able to render the bonds
between the atoms?

Thanks and Regards,
Andrew Foelker      

-----Original Message-----
From: phenixbb-bounces at phenix-online.org
[mailto:phenixbb-bounces at phenix-online.org] On Behalf Of Ralf W.
Sent: Thursday, January 10, 2008 11:34 AM
To: PHENIX user mailing list
Subject: Re: [phenixbb] iotbx.shelx.from_ins

Hi Andrew,

> exception is thrown.  Here is the line of code that blows up:
> b = record.tempFactor + record_next.tempFactor
> The exception correctly states that the record_next object has no 
> attribute named 'tempFactor'.  Perhaps I am doing something 
> incorrectly, or perhaps there is a bug in the from_ins function 
> itself.  If any of you can offer some insight into this problem I 
> would greatly appreciate it.  Thank you.

I think we need to fix from_ins.py. Could you send us a .res file that
leads to the crash?

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