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()
Let me know what you think.
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Received on Wed Jun 30 2021 - 15:30:02 PDT
