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[DNM] Try processing more constraints to LAMMPS input files #1160

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[DNM] Try processing more constraints to LAMMPS input files #1160

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23 changes: 20 additions & 3 deletions openff/interchange/components/mdconfig.py
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Original file line number Diff line number Diff line change
Expand Up @@ -221,7 +221,7 @@ def write_lammps_input(

def _get_coeffs_of_constrained_bonds_and_angles(
interchange: "Interchange",
) -> tuple[set[int], set[int]]:
) -> tuple[set[int], set[int], set[int]]:
"""
Get coefficients of bonds and angles that appear to be constrained.

Expand All @@ -233,7 +233,7 @@ def _get_coeffs_of_constrained_bonds_and_angles(
"""
constraint_styles = {key.associated_handler for key in interchange["Constraints"].potentials}

if len(constraint_styles.difference({"Bonds", "Angles"})) > 0:
if len(constraint_styles.difference({"Bonds", "Angles", "Constraints"})) > 0:
raise NotImplementedError(
"Found unsupported constraints case in LAMMPS input writer.",
)
Expand All @@ -246,6 +246,10 @@ def _get_coeffs_of_constrained_bonds_and_angles(
key.id for key in interchange["Constraints"].potentials if key.associated_handler == "Angles"
}

constraint_ids = {
key.id for key in interchange["Constraints"].potentials if key.associated_handler == "Constraints"
}

return (
{
key
Expand All @@ -261,12 +265,20 @@ def _get_coeffs_of_constrained_bonds_and_angles(
).items()
if val.id in constrained_angle_smirks
},
{
key
for key, val in dict(
enumerate(interchange["Constraints"].potentials),
).items()
if val.id in constraint_ids
},
)

# zero-indexed here
(
constrained_bond_coeffs,
constrained_angle_coeffs,
constraint_coeffs,
) = _get_coeffs_of_constrained_bonds_and_angles(interchange)

# Construct the input file in memory so nothing is written to disk if an
Expand Down Expand Up @@ -360,7 +372,7 @@ def _get_coeffs_of_constrained_bonds_and_angles(
"thermo_style custom ebond eangle edihed eimp epair evdwl ecoul elong etail pe\n\n",
)

if len(constrained_bond_coeffs.union(constrained_angle_coeffs)) > 0:
if len(constrained_bond_coeffs.union(constrained_angle_coeffs).union(constraint_coeffs)) > 0:
# https://docs.lammps.org/fix_shake.html
# TODO: Apply fix to just a group (sub-group)?
lmp.write(
Expand All @@ -377,6 +389,11 @@ def _get_coeffs_of_constrained_bonds_and_angles(
f"a {' '.join([str(val + 1) for val in constrained_angle_coeffs])}",
)

if constraint_coeffs:
lmp.write(
f"a {' '.join([str(val + 1) for val in constraint_coeffs])}",
)

lmp.write("\n")

if self.coul_method == _PME:
Expand Down