[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ESPResSo-devel] mol available in pypresso?

From: Ivan Cimrak
Subject: Re: [ESPResSo-devel] mol available in pypresso?
Date: Mon, 13 Mar 2017 12:41:56 +0100
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.12; rv:45.0) Gecko/20100101 Thunderbird/45.8.0

Hi guys,

Regarding the mol feature I have one "long-term" question: We are afraid of using ESPResSo features that may be obsolete in near future. Is it the case for the mol feature? I suppose not, because I noticed that mol is being used e.g. for virtual sites.

Can you confirm on future status of mol feature?


On 12/03/2017 10:59, Rudolf Weeber wrote:
Hi Ivan,
On Fri, Mar 10, 2017 at 05:13:04PM +0100, Ivan Cimrak wrote:
We are busy writing python version of object-in-fluid here in Zilina and we
have one question: does mol feature of part is available in pypresso? In the
file particle_data.pyx, where the class  ParticleHandle is defined, there
are parts of code for type, v, f, pos, etc, but there is non for mol. Is it
intentional? Will there mol be available in near future?
So, in particle_data.pxd, in the ParticleProperties structure, mol_id is 
already defined.
To implement it, just take the code from the
property type
in the ParticleHandle class in particle_data.pyx and modify it to access
mol_id rather than type. Let me know, if you need more specific help.

To teest it, you can extend the testsuite/python/
There is one line per scalar particle property to be tested in there.

Regards, Rudolf

reply via email to

[Prev in Thread] Current Thread [Next in Thread]