Re: colvars: make an extended CV periodic

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Fri Apr 06 2018 - 12:47:56 CDT

Hi Haochuan,

This was not implemented, but it did seem to be a good suggestion.

I have just committed the following change:
https://github.com/Colvars/colvars/commit/431e52a11f34ccef1329396f91314c6e56146a53

Now, scripted and custom function colvars accept the keywords *period* and
*wrapAround*, to manually define them as periodic.

Please test it and tell me if it works in your case.

Best,
Jerome

On 6 April 2018 at 05:42, yjcoshc <yjcoshc_at_gmail.com> wrote:

> Hello,
>
> I have defined a scripted function to calculate a collective variable
> through the Colvars module. This function uses atan2 and have a period
> ranged from -180.0 to 180.0. Now I enable the extended lagrangian dynamics,
> but the extended CV looks not periodic. Is there any way to make the
> extended CV periodic following the scripted function? (For example, wrap
> the extended CV to 175 if it is -185)
>
> Thanks,
>
> Haochuan Chen
>
>
>

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