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Re: Fwd: output of correlator

From: Jean-Noël Grad
Subject: Re: Fwd: output of correlator
Date: Thu, 04 Aug 2022 17:15:49 +0200
User-agent: Roundcube Webmail/1.4.13


maybe someone more knowledgeable can correct me, but I think what you're trying to achieve requires one correlator per particle.

Internally, ESPResSo correlators work with flattened array, therefore it is not possible to express all forms of Einstein notations. More specifically, the particle velocity observable returns a flat array internally, so for an observable of n particles, a vector of size 3*n is manipulated internally. The scalar product applied between two such 3*n-dimensional vectors returns 1 value, which is why the VACF has shape (x, 1). The MSD has shape (x, n, 3) because it's a component-wise operation, and as such the number of particles can be used to re-shape the output.

Hope this helps,

On 2022-08-04 16:42, Ahmad Reza Motezakker wrote:
Sent from my iPhone

Begin forwarded message:

From: Ahmad Reza Motezakker <>
Date: 23 July 2022 at 16:27:01 CEST
Subject: output of correlator

Dear Espressomd users,

I am using correlator to get VACF of particles according to samples . In the sample we have one particle. But
in my case I have several particles but still the output.shape is
like (x,3). Is the final column the average of all particles or I am
doing something wrong? Thank you in advance for your help.

P.S. I am using 4.1.4 version

Best regards,

Ahmad Reza

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