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Define the two-layer data model that underpins all of dreid-pack: a public-facing representation consumed by pack(), and an internal computation layer used by the packing algorithm.
Tasks:
Public model (src/model/) — System, Residue, FixedAtomPool, ForceFieldParams (incl. VdwMatrix, HBondParams), ResidueType
Description:
Define the two-layer data model that underpins all of
dreid-pack: a public-facing representation consumed bypack(), and an internal computation layer used by the packing algorithm.Tasks:
src/model/) —System,Residue,FixedAtomPool,ForceFieldParams(incl.VdwMatrix,HBondParams),ResidueTypesrc/pack/model/) —SpatialGrid,FixedAtoms,Conformations,ContactGraph,SelfEnergyTable,PairEnergyTable,JunctionTree