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RDF computation changes: the volume_rdf function now computes the RD as the averaged fraction of number of particles over the number of grid points in a sphere of increasing radius (dr) surrounding each particle
Improved 'volume_rdf' computation by using shells Co-authored-by: Robin De Schepper <Helveg@users.noreply.github.com>
Helveg
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Oct 6, 2021
radialdf/__init__.py
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| a0 = next(b, None) | ||
| yield 0, a0 |
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This should be reduced to yield 0, next(b):
- Shorter 😇
- If
iterableis empty aStopIterationshould be raised, in the current form we'll yield(0, None)before aStopIteration.
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Ok, I will change it and run the test!
Owner
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Can you merge in master and rename the |
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RDF computation changes: volume_rdf function now computes the RD as the averaged fraction of number of particles over the number of grid points in a sphere of increasing radius (dr) surrounding each particle.
ISSUE on line 97: bin[1] contains values equal to 0, resulting in 'NaN' - 'Inf' densities.
TODO: