import json import lzma import os import pickle from pathlib import Path from typing import List, Tuple, Mapping, Any, Dict import jax import jax.numpy as jnp import numpy as np from alphafold.model.features import FeatureDict from alphafold.model.model import RunModel from colabfold.colabfold import run_mmseqs2 def jnp_to_np(output: Dict[str, Any]) -> Dict[str, Any]: """Recursively changes jax arrays to numpy arrays.""" for k, v in output.items(): if isinstance(v, dict): output[k] = jnp_to_np(v) elif isinstance(v, jnp.ndarray): output[k] = np.array(v) return output # Copy the original method before mocking original_run_model = RunModel.predict class MockRunModel: """Mocks FeatureDict -> prediction The class is stateful, i.e. predictions need to be done in the given order msa_feat is a) large and b) has some variance between machines, so we ignore it """ fixture_dir: Path predictions: List[str] pos: int def __init__(self, fixture_dir: Path, predictions: List[str]): self.fixture_dir = fixture_dir self.predictions = predictions self.pos = 0 def predict( self, model_runner: RunModel, feat: FeatureDict, random_seed: int, return_representations: bool = False, callback: Any = None ) -> Mapping[str, Any]: """feat["msa"] or feat["msa_feat"] for normal/complexes is non-deterministic, so we remove it before storing, but we keep it for predicting or returning, where we need it for plotting""" feat_file = self.fixture_dir.joinpath(self.predictions[self.pos]).joinpath("model_feat.pkl.xz") pred_file = self.fixture_dir.joinpath(self.predictions[self.pos]).joinpath("model_pred.pkl.xz") if os.environ.get("PRED_TEST") or not pred_file.is_file(): pred, recycles = original_run_model(model_runner, feat) pred = jnp_to_np(pred) if not feat_file.is_file() or not pred_file.is_file(): print("updating snapshots...") prev_feat = feat prev_pred = pred with lzma.open(feat_file,"wb") as fp: pickle.dump(prev_feat, fp) with lzma.open(pred_file,"wb") as fp: pickle.dump(prev_pred, fp) else: with lzma.open(feat_file) as handle: prev_feat = pickle.load(handle) with lzma.open(pred_file) as handle: prev_pred = pickle.load(handle) def cmp_dict(x,y): ''' check if two dictionaries are "allclose" ''' def chk(a,b): test = [] for k,v in a.items(): if k == "msa_feat" or k == "msa": continue if k in b: # TODO if isinstance(v, dict): test.append(chk(v,b[k])) else: if not np.allclose(v,b[k]): print("--------------------") print(k) print(v) print(b[k]) print("--------------------") test.append(np.allclose(v,b[k])) return test return all(jax.tree_util.tree_flatten(chk(x,y))[0]) # test input features match assert cmp_dict(prev_feat, feat) # test output predictions match if os.environ.get("PRED_TEST"): assert cmp_dict(prev_pred, pred) self.pos += 1 return prev_pred, 3 class MMseqs2Mock: """Mocks out the call to the mmseqs2 api Each test has its own json file which contains the run_mmseqs2 input data in the config field and the saved response. To update responses or to add new tests, set the UPDATE_SNAPSHOTS env var (e.g. `UPDATE_SNAPSHOTS=1 pytest` """ data_file: Path saved_responses: List[Dict[str, Any]] def __init__(self, rootpath: Path, name: str): self.data_file = ( rootpath.joinpath("test-data/mmseqs-api-reponses") .joinpath(name) .with_suffix(".json") ) if os.environ.get("UPDATE_SNAPSHOTS") and not self.data_file.is_file(): # TODO: call mmseqs2 server?? self.data_file.write_text("[]") with self.data_file.open() as fp: self.saved_responses = [] for saved_response in json.load(fp): # Join lines we've split before response = join_lines(saved_response["response"]) self.saved_responses.append( {"config": saved_response["config"], "response": response} ) def mock_run_mmseqs2( self, query, prefix, use_env=True, use_filter=True, use_templates=False, filter=None, use_pairing=False, pairing_strategy="greedy", host_url="https://a3m.mmseqs.com", user_agent="colabfold/test", ): assert prefix config = { "query": query, "use_env": use_env, "use_filter": use_filter, "use_templates": use_templates, "filter": filter, "use_pairing": use_pairing, "pairing_strategy": pairing_strategy, } # make pre env-pair test work again, this was always true previously # however didn't do anything if len(query) > 1: config["use_env"] = True for saved_response in self.saved_responses: # backwards compatibility, remove after UPDATE_SNAPSHOTS if "pairing_strategy" not in saved_response["config"]: saved_response["config"]["pairing_strategy"] = "greedy" if saved_response["config"] == config: return saved_response["response"] if os.environ.get("UPDATE_SNAPSHOTS"): print(f"\nrun_mmseqs2 with {config}") response = run_mmseqs2( x=config["query"], prefix=prefix, use_env=config["use_env"], use_filter=config["use_filter"], use_templates=config["use_templates"], filter=config["filter"], use_pairing=config["use_pairing"], pairing_strategy=config["pairing_strategy"], host_url=host_url, user_agent=user_agent, ) # Split lines so we get a readable json file response = split_lines(response) self.saved_responses.append({"config": config, "response": response}) self.data_file.write_text(json.dumps(self.saved_responses, indent=2)) else: assert False, config def split_lines(x): """Split each files into a list of lines""" if isinstance(x, list): return [split_lines(i) for i in x] elif isinstance(x, str): return x.splitlines() else: raise TypeError(f"{type(x)} {str(x)[:20]}") def join_lines(x): """Inverse of split_lines""" if all(isinstance(i, str) for i in x): return "\n".join(x) elif all(isinstance(i, list) for i in x): return [join_lines(i) for i in x] else: raise TypeError(f"{[type(i) for i in x]} {str(x)[:20]}")