thanks Dan, I was just thinking this could be an easy to learn tool for new
students...
On Tue, Aug 31, 2021 at 11:44 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> I'm not sure about mdout_analyzer, but FWIW cpptraj can read the data
> from MDOUT files directly... :-)
>
> On Tue, Aug 31, 2021 at 10:02 AM Carlos Simmerling
> <carlos.simmerling.gmail.com> wrote:
> >
> > we can't seem to get mdout_analysis.py to work (AmberTools 21).
> > I also see the error on the reflector without any replies.
> > Does it work for anyone else?
> >
> >
> > $AMBERHOME/bin/mdout_analyzer.py 3.mdout
> > Traceback (most recent call last):
> > File "/mnt/raidc2/200/amber21/bin/mdout_analyzer.py", line 59, in
> <module>
> > mdout += MdoutClass(f)
> > NameError: name 'mdout' is not defined
> >
> > During handling of the above exception, another exception occurred:
> >
> > Traceback (most recent call last):
> > File
> >
> "/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
> > line 221, in get_data
> > self.data[term].add_value(float(term_val))
> > KeyError: 'NSTEP'
> >
> > During handling of the above exception, another exception occurred:
> >
> > Traceback (most recent call last):
> > File "/mnt/raidc2/200/amber21/bin/mdout_analyzer.py", line 61, in
> <module>
> > mdout = MdoutClass(f)
> > File
> >
> "/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
> > line 87, in __init__
> > self.get_data()
> > File
> >
> "/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
> > line 223, in get_data
> > self.data[term] = np.zeros(self.num_terms).view(DataSet)
> > TypeError: 'float' object cannot be interpreted as an integer
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Tue Aug 31 2021 - 09:00:03 PDT
