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refactor polymer.parameterize to run on individual monomer #243

Merged
merged 1 commit into from
Nov 14, 2024
Merged

refactor polymer.parameterize to run on individual monomer #243

merged 1 commit into from
Nov 14, 2024

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diogomart
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Refactored to allow running instances of MoleculePreparation on individual monomers. For example:

mk_prep = MoleculePreparation()
for residue_id, monomer in polymer.monomers.items():
    monomer.prepare(mk_prep, residue_id)

The residue_id is passed to populare the atoms with PDBAtomInfo that stores chain, resnum, icode, etc

@althea-hansel althea-hansel merged commit 2dda4d8 into forlilab:develop Nov 14, 2024
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@diogomart diogomart deleted the monomer_parameterize branch November 14, 2024 19:38
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@althea-hansel althea-hansel althea-hansel approved these changes

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@diogomart @althea-hansel