Use a.any or a.all in code line

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Viswanath Vittaladevaram

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Jun 13, 2022, 10:06:55 AMJun 13
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Hi,

I am doing md analysis and when I try to use the following command below, I get this error.

python plot_res-z.py -i fnIII-12_SAMch3.res-z -o fnIII-12_SAMch3_res-z.png --nres 92 --nreslabelskip 20 --tlabelskip 2500


Error:

File "plot_res-z.py", line 99, in <module>

    zmin=numpy.floor(min(res_z))

ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()



Could you please help me how to fix this?


Regards,

Viswanath.V

Oliver Beckstein

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Jun 13, 2022, 12:15:53 PMJun 13
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Hello Viswanath.V,

The plot_res-z.py is not part of MDAnalysis so my comment is just general: this looks like a Python/NumPy issue. You have to fix the code in the script. For a start, find out what “res_z” contains. Then try the commands interactively. Find out exactly which part of the code produces the error: is it min(res_z) or is it the floor function — or is it something else.

Oliver
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Oliver Beckstein (he/his/him)

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MDAnalysis – a NumFOCUS fiscally sponsored project
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Viswanath Vittaladevaram

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Jun 13, 2022, 12:18:29 PMJun 13
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Hi,
it is related to min(res-z)

Thanks,
Viswanath.V

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