| """CAPRIeval-specific helpers: weight dumping and CNS step detection. |
| |
| All shared CAPRI computation that are being used both in caprieval and |
| in caprifilter (namely CAPRI class and metric functions) are in haddock.libs.libcapri. |
| """ |
|
|
| import json |
| from pathlib import Path |
|
|
| from haddock import log |
| from haddock.core.defaults import CNS_MODULES |
| from haddock.core.typing import Union |
| from haddock.gear.config import load as read_config |
| from haddock.modules import get_module_steps_folders |
|
|
|
|
| WEIGHTS = ["w_elec", "w_vdw", "w_desolv", "w_bsa", "w_air"] |
|
|
|
|
| def get_previous_cns_step(sel_steps: list, st_order: int) -> Union[str, None]: |
| """Get the previous CNS step. |
| |
| Parameters |
| ---------- |
| sel_steps : list |
| List of folder names that are modules. |
| st_order : int |
| Index of the current module. |
| |
| Returns |
| ------- |
| cns_step : str or None |
| Name of the most recent CNS step. |
| """ |
| cns_step = None |
| |
| |
| sel_steps = [step for step in sel_steps if "_" in step] |
| mod = min(st_order - 1, len(sel_steps) - 1) |
| while mod > -1: |
| st_name = sel_steps[mod].split("_", 1)[1] |
| if st_name in CNS_MODULES: |
| cns_step = sel_steps[mod] |
| break |
| mod -= 1 |
| return cns_step |
|
|
|
|
| def save_scoring_weights(cns_step: str) -> Path: |
| """Save the scoring weights in a json file. |
| |
| Parameters |
| ---------- |
| cns_step : str |
| Name of the CNS step. |
| |
| Returns |
| ------- |
| scoring_params_fname : Path |
| Path to the json file. |
| """ |
| |
| cns_params = read_config(Path("..", cns_step, "params.cfg"), strict=False) |
| key = list(cns_params["final_cfg"].keys())[0] |
| scoring_pars = {kv: cns_params["final_cfg"][key][kv] for kv in WEIGHTS} |
|
|
| scoring_params_fname = Path("weights_params.json") |
| with open(scoring_params_fname, "w", encoding="utf-8") as jsonf: |
| json.dump(scoring_pars, jsonf, indent=4) |
| return scoring_params_fname |
|
|
|
|
| def dump_weights(order: int) -> None: |
| sel_steps = get_module_steps_folders(Path("..")) |
| cns_step = get_previous_cns_step(sel_steps=sel_steps, st_order=order) |
| if cns_step: |
| log.info(f"Found previous CNS step: {cns_step}") |
| scoring_params_fname = save_scoring_weights(cns_step) |
| log.info(f"Saved scoring weights to: {scoring_params_fname}") |
| else: |
| log.info("No previous CNS step found. Cannot save scoring weights.") |
|
|
