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 - 09:00:02 PDT
