On Wed, May 28, 2008, Benjamin Juhl wrote:
>
> i wanted to use protonate on a pdb file, but the outputfile was always
> empty. That is if i used the protonate from amber10 - if i use protonate
> from amber9 everthing works fine.
I can't reproduce this, but I used g95 as the compiler (I don't have
patthscale). So I don't think it is something intrinsic to the code itself.
There is only one tiny change between Amber9 and Amber10 source codes:
diff -u -r9.0 -r10.0
--- protonate.f 3 Apr 2006 23:35:48 -0000 9.0
+++ protonate.f 15 Apr 2008 23:24:05 -0000 10.0
.. -46,7 +46,7 ..
character*4 camide, camidet(3)
character*1 ctemp1
logical first, header, aminot, nterm(MAXAT), ter(MAXAT)
- integer minres, maxres, ksave, lname,
+ integer minres, maxres, ksave, lname, ios,
. iat, icout, ic, iar, nscat, i, j, k, l, m, n,
. nrs, nhyd, lres
c
.. -71,7 +71,8 ..
30 continue
iat = 1
do icout = 1, MAXAT
- read( nfilin, '(a80)', end=40 ) inline
+ read( nfilin, '(a80)', iostat=ios ) inline
+ if( ios>0 ) go to 40
if ( inline(1:3) .eq. 'END' ) go to 40
c
c -- (following line assumes that the alternate conformation flag
Unless pathscale is not recognizing the "iostat=ios" construct, everything
should be the same. And it certainly doesn't explain why some pdb files work
and others fail (but work with Amber9).
I'm out of clues here.....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jun 01 2008 - 06:07:40 PDT
