Re: colvars: How to implement a collective variable of vector type?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sun Mar 11 2018 - 07:05:09 CDT

Hi Haochuan, you need to derive a new class from the colvar::cvc, whose
structure is described here.
http://colvars.github.io/doxygen/html/classcolvar_1_1cvc.html#details
The rest of the webpage shows you also the current inheritance structure
(what classes are derived from what).

Among the variables that have vector values, a good example to take a look
at could be distance_pairs. Presumably you only need to wrap your C++ code
in the correct functions, and add the calls that read coordinates or send
forces.

See also:
http://colvars.github.io/doxygen/html/index.html
for documentation on the other classes.

Giacomo

On Sat, Mar 10, 2018 at 4:27 AM, yjcoshc <yjcoshc_at_gmail.com> wrote:

> Hello,
>
> I want to implement a vector collective variable in NAMD through the
> colvars module. It can calculate the least square fitted plane among
> multiple atomgroups and return the normal vector of the plane. The example
> pathCV script in colvartools folder seems scalar type only. Any suggestion
> of implementing a vector type one? I have finished a sample C++ code to
> calculate this. How do I incorporate it in colvars?
>
> Thanks,
>
> Haochuan Chen
>
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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