Running Orca MM #185
Description
It would be nice to be able to run the orca_mm program from opi.
orca_mm has many sub-commands, the main one I am currently using is convff but a solution should be to run any of the orca_mm sub-commands. I can see two methods of implementing this, the first is having all the commands behind a single method, the other is to split up each sub-command into an individual method.
Single Method
OrcaMMCommand = Literal["convff", "splitff", "mergeff", "repeatff", "splitpdb", "mergepdb", "makeff", "getHDist"]
OrcaFFType = Literal["amber", "charmm", "openmm"]
class Runner:
...
def run_orca_mm_convff(
self,
command: OrcaMMCommand,
/,
*,
fftype: OrcaFFType | None = None,
ffinput: Path | list[Path] | None = None,
// etc.
silent: bool = True,
timeout: int = -1,
): ...Multiple Methods
class Runner:
...
def run_orca_mm_convff(self, fftype: OrcaFFType, ffinput: Path | list[Path]): ...
def run_orca_mm_splitff(self, ffinput: Path, atoms: list[int]): ...
def run_orca_mm_splitff(self, ffinputs: list[Path]): ...Another option is to subclass Runner into OrcaMmRunner so that having multiple methods for each sub-command does not clutter the main Runner class.