Re: amber-developers: antechamber/pdb.c

From: Volodymyr Babin <>
Date: Tue, 11 Nov 2008 07:53:23 -0500 (EST)

>> today morning I came across the following antechamber annoyance:
>> it could not recognize CONECT cards in a file full of HETATMs.
>> A quick glance over the code resulted in the attached .diff that
>> works fine for me. Shall I commit this?
> Looks OK to me, but someday we should really collect all the pdb reading
> routines (in nab, antechamber, ptraj, etc.) into a single piece of code.
> [I am *not* suggesting that Volodymyr do this now, since such a big task
> would
> have lots of implications....]

Committed. I would actually enjoy this type of coding, but it does not
directly fit with what I am supposed to do right now. Someone also should
take a look at test/antechamber/residuegen : probably something
insignificant, but nevertheless:

cat ala.prep.dif
< ala.res INT 0
> ala.res
> ALA   INT  0
Have a great day,
Received on Fri Dec 05 2008 - 14:24:41 PST
Custom Search