On Wed, Jun 30, 2021 at 6:05 PM Shiji Zhao <shijiz.uci.edu> wrote:
> Hi all,
>
> I encountered this error while using mdout_analyzer.py recently:
>
>
> Traceback (most recent call last):
> File "/Users/shijizhao/Downloads/amber-bin/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
>
> "/Users/shijizhao/Downloads/amber-bin/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 "/Users/shijizhao/Downloads/amber-bin/bin/mdout_analyzer.py", line
> 61, in <module>
> mdout = MdoutClass(f)
> File
>
> "/Users/shijizhao/Downloads/amber-bin/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
> line 87, in __init__
> self.get_data()
> File
>
> "/Users/shijizhao/Downloads/amber-bin/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
>
>
> This error never occurred while I was using Amber18, so I guess it may have
> something to do with the latest python version. After briefly analyzing the
> source code of mdout_analyzer.py, I hereby propose 2 changes that fix
> mdout_analyzer.py.
>
>
> - Change line 73 of mdoutanalyzer/mdout.py to:
> self.num_terms = self.num_steps / self.properties['ntpr'] + 1
>
> - Change line 226 of mdoutanalyzer/widgets.py to:
> fig.draw()
>
Just based on the exceptions I don't see how either of these changes would
resolve those issues? (Also, as Dave mentioned, mdout.py line 73 already
looks like that as far as I can tell.)
Thanks,
Jason
--
Jason M. Swails
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Received on Wed Jun 30 2021 - 20:00:03 PDT
