Re: Questions on implementing new collective variable in colvars.

From: yjcoshc (yjcoshc_at_gmail.com)
Date: Tue Jun 13 2017 - 20:36:32 CDT

Hi,

I decided to call C in the TCL script. The new Lepton expression seems
worth trying. I read the documents but still I am not sure how to use it
with Cartesian coordinates. Are there more examples of custom functions?

Thank you for your reply,

yjcoshc

在 2017年06月13日 23:32, Jérôme Hénin 写道:
> Hi,
>
> There are many possible strategies.
>
> 1) writing a new C++ derived class of "colvarcomp".
>
> 2) writing a separate C code and calling it through a Tcl scripted
> variable (may or may not give a significant performance improvement).
>
> 3) Depending on your specific variable, you might get good results
> with the new expression parser that uses the Lepton library.
> Check out the latest colvars and NAMD codes, and see "custom
> functions" in the documentation.
>
> Jerome
>
> On 12 June 2017 at 23:48, yjcoshc <yjcoshc_at_gmail.com
> <mailto:yjcoshc_at_gmail.com>> wrote:
>
> Hi,
>
> Is that means if I write a new CV then I should modify the
> colvarcomp.h and recomplie the whole NAMD?
>
> Can the colvars module load external .so file and calculate the CV?
>
> Thanks,
>
>
> 在 2017年06月13日 11:38, Axel Kohlmeyer 写道:
>>
>>
>> On Mon, Jun 12, 2017 at 11:14 PM, yjcoshc <yjcoshc_at_gmail.com
>> <mailto:yjcoshc_at_gmail.com>> wrote:
>>
>> Hello everyone,
>>
>> Someone has asked me to write a new collective variable using
>> the colvars module in NAMD. Is there a C++ interface in
>> colvars? I know how to implement it in TCL but I am not
>> familiar with TCL and C++ may be faster.
>>
>>
>> ​colvars is implemented in C++. please see ​http://colvars.github.io/
>>
>> axel.
>>
>>
>> Thanks,
>>
>> yjcoshc
>>
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com <mailto:akohlmey_at_gmail.com>
>> http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia
>> PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>
>

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