Sba formfactors - #5

Merged

mlund merged 25 commits into

sba_formfactors

Jun 16, 2026

Commits on Apr 23, 2026

Added the Sba form factors for amino acid and martini3 beads. Changed such that pripps can read martini structures and the martini form factors. Added a new excluded solvent option 'polynomial', wh…
IVinterbladh
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876df59
Updated python notebook for plotting results
IVinterbladh
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446002c
removed the incorrect form factors from the single_bead.yaml
IVinterbladh
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0ee45fd
updated the default excluded_atomfile to the correct file
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3252edb

Commits on May 29, 2026

Commits on Jun 12, 2026

Commits on Jun 15, 2026

Commits on Jun 16, 2026

added some tests and removed unused lyzosyme test files
IVinterbladh
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0b76be9
updated example python notebooks added possibility to print number of hydration shell points from grid method
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69a0d3d
Merge branch 'master' into sba_formfactors
IVinterbladh
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7b0dd98
removed the python API of getting number of hydration shell grid points from the model when using the grid version
IVinterbladh
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0d59ab6
Merge branch 'sba_formfactors' of github.com:mlund/pripps into sba_formfactors
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22b3521
fixed open parentheses in cli.rs
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65458c0
fixed error and added log to Cargo.toml so the python extension will work
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416329b
changed name of atomic+excluded to combined for the form factor files
IVinterbladh
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8ef9165
Remove excluded_atomfile parameter; minor cleanups
mlund
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8183570
Rename ExcludedVolume::Polynomial to PerKind; clarify poly_ asset headers
mlund
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10bac8a
Update examples to `excluded="per-kind"`; rename batch SBA script
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84a1836
Document excluded_solvent field and add !Linear example to README
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aff8d14
Refresh shipped form-factor files table in README
mlund
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0aa1d09