Hi Doug
This extreme looping should be added as an option in the
full_analysis.py script. I'm not sure I would routinely use it as the
computing time must be very long, but it could be useful some times...
When the threading over multiple CPUs will be implemented, this option
would also certainly be useful...
I would suggest you submit a patch to [EMAIL PROTECTED] to add this
feature as an option the user can activate or not depending on its needs...
Cheers !
Séb :)
Douglas Kojetin wrote:
> 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 |||
>> || ||
>> |_______________________________________________|
>> ______________________________________
>>
>
--
______________________________________
_______________________________________________
| |
|| 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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