Labelling fails if v-site handler added after library charge handler
See original GitHub issueDescribe the bug
Labelling a molecule with a FF that contains a library charge handler that was added after a v-site handler fails
This flag should likely be inside the next loop.
To Reproduce
from openff.toolkit.typing.engines.smirnoff import ForceField
from openff.toolkit.typing.engines.smirnoff.parameters import (
LibraryChargeHandler,
VirtualSiteHandler
)
from simtk import unit as simtk_unit
force_field = ForceField()
force_field.get_parameter_handler("Electrostatics")
vsite_handler: VirtualSiteHandler = force_field.get_parameter_handler(
"VirtualSites"
)
vsite_handler.add_parameter(
{
"smirks": "[#6:1][#9:2]",
"name": "EP",
"type": "BondCharge",
"distance": 1.0 * simtk_unit.angstrom,
"match": "once",
"charge_increment1": 0.2 * simtk_unit.elementary_charge,
"charge_increment2": 0.1 * simtk_unit.elementary_charge,
"sigma": 1.0 * simtk_unit.angstrom,
"epsilon": 0.0 * simtk_unit.kilocalorie_per_mole,
}
)
library_handler: LibraryChargeHandler = force_field.get_parameter_handler(
"LibraryCharges"
)
library_handler.add_parameter(
{
"smirks": "[F:2][C:1]([H:3])([H:4])([H:5])",
"charge": [
0.3 * simtk_unit.elementary_charge,
-0.15 * simtk_unit.elementary_charge,
-0.05 * simtk_unit.elementary_charge,
-0.05 * simtk_unit.elementary_charge,
-0.05 * simtk_unit.elementary_charge
]
}
)
print(force_field.label_molecules(Molecule.from_smiles("CF").to_topology()))
Output
if param_is_list:
for match in matches:
> parameter_matches[match] = [
m.parameter_type for m in matches[match]
]
E TypeError: '_Match' object is not iterable
/xxx/openff/toolkit/typing/engines/smirnoff/forcefield.py:1435: TypeError
Computing environment (please complete the following information):
- Operating system
- Output of running
conda list
openff-toolkit-base 0.10.3 pyhd8ed1ab_0 conda-forge
Additional context
Issue Analytics
- State:
- Created 2 years ago
- Comments:6 (3 by maintainers)
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Oh, I didn’t see that Simon had posted a proposed fix here - This may be quick so I’d be happy to give this a shot this morning @jthorton.
Yeah, can confirm this is still broken with a fresh 0.10.6 install.