Add get_histogram utility, option to return histogram of bond lengths and angles #33
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@@ Coverage Diff @@
## master #33 +/- ##
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+ Coverage 99.65% 99.67% +0.01%
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Files 6 7 +1
Lines 293 308 +15
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+ Hits 292 307 +15
Misses 1 1
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jennyfothergill
approved these changes
Feb 9, 2022
cmeutils/plotting.py
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| s = sum(bin_heights) | ||
| bin_heights = np.array( | ||
| [float(i)/s for i in bin_heights] | ||
| ) |
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| s = sum(bin_heights) | |
| bin_heights = np.array( | |
| [float(i)/s for i in bin_heights] | |
| ) | |
| bin_heights /= sum(bin_heights) |
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This throws an error.
numpy.core._exceptions._UFuncOutputCastingError: Cannot cast ufunc 'true_divide' output from dtype('float64') to dtype('int64') with casting rule 'same_kind'
I did change it so it's a bit cleaner/faster though.
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Both of the
angle_distributionandbond_distributionfunctions are a bit of a misnomer. Currently, they only return an array of the calculated bond angles and lengths, rather than giving the actual distributions.This PR adds an additional parameter to these functions that returns a distribution of these values. I decided to add a parameter rather than outright changing the behavior of the function in case there are still use cases where we want a list of the actual bond lengths and angles. However, I'm open to changing this if someone thinks there is a better approach.
I still need to add some unit tests.