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ADFFragmentJob will now error if an atom is present in multiple fragments #128

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merged 2 commits into from
Feb 9, 2024
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ADFFragmentJob will now error if an atom is present in multiple fragments #128

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bc95e5b
ADFFragmentJob will now error if an atom is present in multiple fragm…
YHordijk Feb 8, 2024
e19db2b
Removed empty f-string
YHordijk Feb 8, 2024
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7 changes: 7 additions & 0 deletions src/tcutility/job/adf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -269,6 +269,13 @@ def add_fragment(self, mol: plams.Molecule, name: str = None, charge: int = 0, s
mol = mol_.copy()
add_frag_to_mol = False

# check if the atoms in the new fragment are already present in the other fragments.
# if it is we should raise an error
for child in self.childjobs.values():
if any((atom.symbol, atom.coords) == (myatom.symbol, myatom.coords) for atom in child._molecule for myatom in mol):
log.error('An atom is present in multiple fragments.')
return

name = name or f'fragment{len(self.childjobs) + 1}'
self.childjobs[name] = ADFJob(test_mode=self.test_mode)
self.childjobs[name].molecule(mol)
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