On Tue, Aug 31, 2021 at 11:45 AM Carlos Simmerling
<carlos.simmerling.gmail.com> wrote:
>
> thanks Dan, I was just thinking this could be an easy to learn tool for new
> students...
Are you implying that cpptraj isn't easy!? And that sometimes it has a
confusing and non-intuitive syntax!?
.
.
.
OK, you might have a point :-D
>
> 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
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Received on Tue Aug 31 2021 - 12:00:02 PDT
