Hi,
On Mon, Jun 30, 2014 at 8:24 AM, Brian Radak <radak004.umn.edu> wrote:
> If this feature exists it is probably in the manual, but I'm having a hard
> time finding it.
>
Unfortunately general data set arithmetic (something like 'd3 = d2 + 7.0')
is not yet implemented in cpptraj. This was on my ToDo list but wasn't
ready in time for the current release. It's still on my list but I'm not
sure when it will be done.
-Dan
PS - There are some math operations available for vector data sets via the
'vectormath' analysis command (dot product, cross product, etc).
>
> Can new data sets be generated via arithmetic on existing data sets? In my
> case I'd like to analyze a set of mdrcd files and calculate 2 distances as
> well as a generalized distance coordinate (*e.g.* for distances d1 and d2,
> d1-d2). The desired output would look like what the nmropt DUMPAVE option
> gives you:
>
> # time (d1-d2) d1 d2
> 1 -1.0 2.0 3.0
> ...
>
> Is this possible?
>
> Thanks,
> Brian
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
> University of Minnesota - Twin Cities : Center for
> Integrative Proteomics Room 308
> Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
> Department of Chemistry : Piscataway, NJ
> 08854-8066
> radak004.umn.edu :
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jul 01 2014 - 09:30:04 PDT
