| """ |
| Stop the workflow when this module is reached. This allows users to execute |
| only a certain initial part of the workflow without having to comment/uncomment |
| the unwanted lines. |
| |
| Examples |
| -------- |
| |
| Consider the following config file example:: |
| |
| [topoaa] |
| (...) |
| |
| [rigidbody] |
| (...) |
| |
| [exit] # <- workflow will stop here |
| |
| [flexref] |
| (...) |
| |
| The workflow will stop at ``[exit]`` and ``[flexref]`` will not be performed. |
| |
| You can also use this option combined with ``--restart`` and ``--extend-run``. |
| See examples in ``examples/docking-protein-protein/*-exit-test.cfg`` files. |
| """ |
|
|
| import shutil |
| from pathlib import Path |
|
|
| from haddock.core.defaults import MODULE_DEFAULT_YAML |
| from haddock.core.exceptions import HaddockTermination |
| from haddock.core.typing import Any, FilePath |
| from haddock.modules import BaseHaddockModule |
|
|
|
|
| RECIPE_PATH = Path(__file__).resolve().parent |
| DEFAULT_CONFIG = Path(RECIPE_PATH, MODULE_DEFAULT_YAML) |
|
|
|
|
| class HaddockModule(BaseHaddockModule): |
| """Stop the workflow when this module is reached.""" |
|
|
| name = RECIPE_PATH.name |
|
|
| def __init__( |
| self, |
| order: int, |
| path: Path, |
| *ignore: Any, |
| init_params: FilePath = DEFAULT_CONFIG, |
| **everything: Any, |
| ) -> None: |
| super().__init__(order, path, init_params) |
|
|
| @classmethod |
| def confirm_installation(cls) -> None: |
| """Confirm if contact executable is compiled.""" |
| return |
|
|
| def _run(self) -> None: |
| |
| self.log(self.params["message"]) |
| shutil.rmtree(Path.cwd()) |
| error = HaddockTermination() |
| raise error |
|
|
