From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Sep 05 2014 - 14:34:55 CDT
That's what TclForces and the rest of the GlobalMasterXXX hierarchy is
for. Take a look at GlobalMasterEasy.C for a simple template.
There is also extForces, which passes the entire structure to an external
program at each step, that could be easily modified to do an internal
calculation.
Jim
On Fri, 5 Sep 2014, Norman Geist wrote:
> Well, couldn't I just send from each patch the particular atoms which I need
> to be available global to patch0 and let patch0 redistribute the full list
> to all other patches again? How would a simple example of such a message
> passing look like?
>
> Norman Geist.
>
>
>> -----Ursprüngliche Nachricht-----
>> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
>> Auftrag von Norman Geist
>> Gesendet: Freitag, 5. September 2014 08:32
>> An: 'Jim Phillips'
>> Cc: Namd Mailing List
>> Betreff: AW: namd-l: Question to NAMD source
>>
>> Hi, thanks for answering.
>>
>> I want to implement some kind of special boundary condition. I've
>> implemented all the stuff already like the SpericalBC. But now from
>> within
>> the doForce() I need to measure distances to atoms which are in another
>> patch. Any idea?
>>
>> Norman Geist.
>>
>>> -----Ursprüngliche Nachricht-----
>>> Von: Jim Phillips [mailto:jim_at_ks.uiuc.edu]
>>> Gesendet: Donnerstag, 4. September 2014 18:26
>>> An: Norman Geist
>>> Cc: Namd Mailing List
>>> Betreff: Re: namd-l: Question to NAMD source
>>>
>>>
>>> You don't. The coordinates of all atoms are generally not available
>> to
>>> a
>>> single node. What are you trying to do? There may be a better way.
>>>
>>> Jim
>>>
>>>
>>> On Thu, 4 Sep 2014, Norman Geist wrote:
>>>
>>>> Hey experts,
>>>>
>>>>
>>>>
>>>> how would I access ALL atoms coordinates not only current patch
>> from
>>> within
>>>> f.i. ComputeSphericalBC::do_force ??
>>>>
>>>>
>>>>
>>>> Thanks
>>>>
>>>>
>>>>
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