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Accessible Surface Area calculations #4417

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Accessible Surface Area calculations #4417

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aced5b9
Added as author
Jan 8, 2024
a865090
Added to changelog
Jan 8, 2024
9cff128
Added 'documentation'
Jan 8, 2024
ffe1317
Implementation of SASA/RSASA calculation with Shrake-Rupley algorithm.
Jan 8, 2024
ee726b5
Renamed functions
Jan 8, 2024
0095231
Added tests
Jan 8, 2024
ffc5956
Added relevant references
Jan 8, 2024
050230d
Minor fixes
Jan 8, 2024
ece1a70
Fixed line length issue
Jan 8, 2024
3052cd8
Fixed `pi` issue
Jan 8, 2024
3b300c9
Fixed line length issue
Jan 8, 2024
81a7519
Fixed type in docs
Jan 8, 2024
f3846d1
Merge branch 'develop' into sasa
JureCerar Jan 8, 2024
9ff6170
Fixed bug with dictionary
Jan 8, 2024
86e8a67
Added tests for errors and warnings
Jan 8, 2024
8c02576
Merge branch 'sasa' of https://github.com/JureCerar/mdanalysis into sasa
Jan 9, 2024
5c75978
Merge branch 'MDAnalysis:develop' into sasa
JureCerar Jan 15, 2024
ea102e1
Fixed PEP8 spaces issue
Jan 17, 2024
0e5d5ab
Sync?
JureCerar Jul 9, 2024
66b3fb7
Merge branch 'develop' into sasa
JureCerar Jul 9, 2024
cb94b51
Changed to iterate over `resindices` rather than `resids`
JureCerar Jul 9, 2024
dfcc8b8
Corrected the changelog and authors
JureCerar Jul 9, 2024
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2 changes: 2 additions & 0 deletions package/AUTHORS
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Expand Up @@ -222,6 +222,8 @@ Chronological list of authors
- Shubham Kumar
- Zaheer Timol
- Geongi Moon
2024
- Jure Cerar

External code
-------------
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7 changes: 7 additions & 0 deletions package/CHANGELOG
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Expand Up @@ -17,6 +17,13 @@ The rules for this file:
??/??/?? IAlibay, ianmkenney, PicoCentauri, pgbarletta, p-j-smith,
richardjgowers, lilyminium, ALescoulie, hmacdope


* 2.8.0

Enhancements
* Add calculation for the accessible surface area, and relative accessible
surface area using Shrake-Rupley algorithm (PR #2439)

* 2.7.0

Fixes
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