| """HADDOCK3 modules related to model analysis.""" |
|
|
| from typing import Iterable |
|
|
|
|
| modules_using_resdic = ( |
| "caprieval", |
| "rmsdmatrix", |
| "alascan", |
| "rnascan", |
| "dnascan", |
| "sasascore", |
| ) |
|
|
|
|
| def confirm_resdic_chainid_length(params: Iterable[str]) -> None: |
| """ |
| Confirm resdic params have chain IDs of length one. |
| |
| Parameters |
| ---------- |
| params : dict, or list of keys |
| The parameters. |
| |
| Raises |
| ------ |
| ValueError |
| If a `resdic_*` parameter has chain IDs with more than one letter. |
| For example, `resdic_AB`. |
| """ |
| resdic_params = (p for p in params if p.startswith("resdic_")) |
| for param in resdic_params: |
| chainid = param.split("_")[-1] |
| if len(chainid) > 1: |
| raise ValueError( |
| f"We found the parameter {param!r} which has " |
| "more than one character in the chain " |
| "identifier. Chain IDs should have only one character." |
| ) |
|
|
|
|
| def get_analysis_exec_mode(mode: str) -> str: |
| """ |
| Get the execution mode for analysis modules. |
| |
| Parameters |
| ---------- |
| exec_mode : str |
| The execution mode to use. |
| |
| Returns |
| ------- |
| str |
| The execution mode to use for the analysis modules. |
| If it's "batch", it will be changed to "local". |
| """ |
| |
| |
| |
| |
| |
| |
| |
| |
| |
| |
| |
| return "local" if mode in ("batch", "grid") else mode |
|
|
