I guess I could also mentione that I've 'hacked' the full_analysis.py
script to automatically loop through local_tm, sphere, prolate,
oblate and ellipsoid runs as well. This, however, produces one
extremely large output file, so the modifications mentioned below
would be useful.
Doug
On Oct 22, 2007, at 4:22 PM, Sebastien Morin wrote:
Hi Doug !
Great !
I didn't know about that feature (and some others that "relax -
help" outputs)...
Séb :)
Douglas Kojetin wrote:
Hi Séb,
I've been using the -t flag creating one large log, so I think this:
For analysis where some kind of looping is done (like here), the
logs could be separated into different steps. For the
full_analysis.py script, logging could be done independantly for
each round and added to the other directories created...
aic/ m0/ m1/ m2/ m3/ m4/ m5/ m6/ m7/ m8/ m9/ opt/ log
and this:
Maybe, also, two versions of the log could created, one detailed
and one only logging main topics so one can easily follow the
processes. This could be interesting for people not familiar with
the details of relax and of the approaches used for calculation/
optimization...
would be extremely useful.
Doug
On Oct 22, 2007, at 4:15 PM, Sebastien Morin wrote:
Hi all !
First of all, I think that the new feature for automatic looping
is quite interesting..!
However, I think that something could be done to make the
analysis easier.
When one starts a relax run, text is sent to the standard output.
I usually redirect this text to a log file so I can analyze if
any trouble arises...
I think that logging should be automatic. This would not mean
that standard output would be suppress, but rather that standard
output would be, also, saved in a text file along with the results.
For analysis where some kind of looping is done (like here), the
logs could be separated into different steps. For the
full_analysis.py script, logging could be done independantly for
each round and added to the other directories created...
aic/ m0/ m1/ m2/ m3/ m4/ m5/ m6/ m7/ m8/ m9/ opt/ log
You may say that we can manually do that, but when using the
automatic looping options, one would get a huge log...
Maybe, also, two versions of the log could created, one detailed
and one only logging main topics so one can easily follow the
processes. This could be interesting for people not familiar with
the details of relax and of the approaches used for calculation/
optimization...
Let me know what you think of this and also if I'm being clear or
not...
Cheers
Séb :)
--
______________________________________
_______________________________________________
| |
|| Sebastien Morin ||
||| Etudiant au PhD en biochimie |||
|||| Laboratoire de resonance magnetique nucleaire ||||
||||| Dr Stephane Gagne |||||
|||| CREFSIP (Universite Laval, Quebec, CANADA) ||||
||| 1-418-656-2131 #4530 |||
|| ||
|_______________________________________________|
______________________________________
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