On Tue, Dec 8, 2015 at 2:22 PM, Osman, Roman <roman.osman.mssm.edu> wrote:
>
> Thanks, it all works now.
> Perhaps the manual needs an update.
I see what you mean. The syntax given in the manual is:
hist <dataset_name>[,min,max,step,bins] ...
which is a little misleading. It really should be:
hist <dataset_name>[,<min>,<max>,<step>,<bins>] ...
The idea here is you can either specify min, max etc on a per-dataset
basis, e.g.
hist set1,-10,10,*,20 set2,-180,180,1,* ...
or use the 'min', 'max, 'step', and/or 'bins' keywords to set these
values globally for all input data sets. Note however that in the
first version there are no spaces between the data set names and the
comma-separated arguments.
Hope this helps clear things up,
-Dan
>
> Rami
>
> On Dec 8, 2015, at 4:00 PM, Daniel Roe <daniel.r.roe.gmail.com<mailto:daniel.r.roe.gmail.com>> wrote:
>
> Hi,
>
> What happens if you remove the commas from your input?
>
> -Dan
>
> On Tue, Dec 8, 2015 at 1:59 PM, Osman, Roman <roman.osman.mssm.edu<mailto:roman.osman.mssm.edu>> wrote:
> Hello,
>
> I wanted to report that there is probably a problem with the hist command in cpptraj of AmberTools15
>
> when I issue the following command:
>
> distance dr1 .6069 .751 out restraint.dat
> hist dr1, min 11.0, max 14.0, step 0.1, bins 30 out hist_dr.agr
>
> cpptraj produces the file restraint.dat but stops with the following message (and does not produce the histogram):
>
> [distance dr1 .6069 .751 out restraint.dat]
> DISTANCE: .6069 to .751, center of mass.
> [hist dr1, min 11.0, max 14.0, step 0.1, bins 30 out hist_dr.agr]
> Warning: Data set 'min' not found.
>
>
> If I run it with AmberTools14 all works fine I get a correct histogram (I checked with another program).
>
> Thanks for your help,
>
> Roman Osman
> Department of Structural and Chemical Biology
> Mount Sinai School of Medicine
> New York, NY 10029
> Tel: 212-659-8627
> Fax: 212-849-2456
> e-mail: roman.osman.mssm.edu<mailto:roman.osman.mssm.edu><mailto:roman.osman.mssm.edu>
>
>
>
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> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
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>
> Roman Osman
> Department of Structural and Chemical Biology
> Mount Sinai School of Medicine
> New York, NY 10029
> Tel: 212-659-8627
> Fax: 212-849-2456
> e-mail: roman.osman.mssm.edu<mailto:roman.osman.mssm.edu>
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
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 Dec 08 2015 - 14:30:03 PST
