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https://github.com/RosettaCommons/foundry.git
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3dba499b6d
* mc * Add base class for inference engine * refactor inference engine * Move constants and components out of rfd3 folder * Fixes to engine * Update with working checkpoint * revert layer utils * Fix more imports * Move alignment, conditiontransitionblock * Update sampler name * mc * More import fixes * make format * Minor fixes * mc * Fix rf3 inference engine * Fix inference sampler * Fix modules * Running inference * Make format * add pre-commit hook * fix: RF3 inference (#670) fix: make rf3 tests in new format * Minor cleanup --------- Co-authored-by: Nathaniel Corley <ncorley@uw.edu>
52 lines
1.3 KiB
Python
52 lines
1.3 KiB
Python
import copy
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import sys
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import pytest
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from rfd3.metrics.design_metrics import get_all_backbone_metrics
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from rfd3.testing.testing_utils import (
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TEST_JSON_DATA,
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build_pipelines,
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instantiate_example,
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)
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from rfd3.trainer.trainer_utils import (
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_cleanup_virtual_atoms_and_assign_atom_name_elements,
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)
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# uncond_cfg = load_train_or_val_cfg("test-uncond")
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# pipes = build_pipelines(uncond_cfg)
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pipes = build_pipelines("test-uncond")
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@pytest.mark.fast
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@pytest.mark.parametrize(
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"example",
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[
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"af2-122",
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],
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)
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@pytest.mark.parametrize("is_inference", [False])
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def test_output_metrics(example, is_inference):
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"""
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Tests metrics after inference
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"""
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# Instantiate test args:
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args = copy.deepcopy(TEST_JSON_DATA[example])
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input = instantiate_example(args, is_inference=is_inference)
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# Pipe input
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example = pipes[is_inference](input)
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atom_array = example["atom_array"]
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assert (
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atom_array.is_motif_atom_unindexed.sum() == 0
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), "No unindexed atoms should be present"
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# Convert to cleaned array
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atom_array = _cleanup_virtual_atoms_and_assign_atom_name_elements(atom_array)
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metrics = get_all_backbone_metrics(atom_array)
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print(metrics)
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if __name__ == "__main__":
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pytest.main(sys.argv)
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