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convert_to('PARMED') super slow #3028
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HanatoK
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The origin code used index() of list to lookup the atom indices, which is nearly O(N^2) when iterating all atoms. This commit converts the list to a dictionary mapping the atom objects to indices, and hence improves the overall performance.
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IAlibay
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Nov 19, 2020
Yes, thanks for your nice work! |
lilyminium
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Dec 8, 2020
…DAnalysis#3029) Fixes MDAnalysis#3028 * Improves the performance of the ParmEd converter by using a dictionary lookup for the atomgroup to universe index mapping.
lilyminium
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…DAnalysis#3029) Fixes MDAnalysis#3028 * Improves the performance of the ParmEd converter by using a dictionary lookup for the atomgroup to universe index mapping.
lilyminium
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…DAnalysis#3029) Fixes MDAnalysis#3028 * Improves the performance of the ParmEd converter by using a dictionary lookup for the atomgroup to universe index mapping.
lilyminium
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Dec 14, 2020
…DAnalysis#3029) Fixes MDAnalysis#3028 * Improves the performance of the ParmEd converter by using a dictionary lookup for the atomgroup to universe index mapping.
PicoCentauri
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Mar 30, 2021
…DAnalysis#3029) Fixes MDAnalysis#3028 ## Work done in this PR * Improves the performance of the ParmEd converter by using a dictionary lookup for the atomgroup to universe index mapping.
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Expected behavior
The call of the method should be finished within a reasonable time scale
Actual behavior
For a 10k-atom system, this function call takes 2-3 min, and for a 60k-atom system, this takes > 15 min.
Code to reproduce the behavior
Current version of MDAnalysis
python -c "import MDAnalysis as mda; print(mda.__version__)"
)the latest conda version of MDAnalysis and parmed
python -V
)?Python 3.7.8
I tried both Windows 10 and Linux Mint 19
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