annotate docker/alphafold/run_alphafold_test.py @ 1:6c92e000d684 draft

"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
author galaxy-australia
date Tue, 01 Mar 2022 02:53:05 +0000
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1 # Copyright 2021 DeepMind Technologies Limited
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2 #
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3 # Licensed under the Apache License, Version 2.0 (the "License");
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4 # you may not use this file except in compliance with the License.
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5 # You may obtain a copy of the License at
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6 #
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7 # http://www.apache.org/licenses/LICENSE-2.0
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8 #
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9 # Unless required by applicable law or agreed to in writing, software
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10 # distributed under the License is distributed on an "AS IS" BASIS,
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11 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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12 # See the License for the specific language governing permissions and
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13 # limitations under the License.
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14
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15 """Tests for run_alphafold."""
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16
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17 import os
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18
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19 from absl.testing import absltest
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20 from absl.testing import parameterized
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21 import run_alphafold
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22 import mock
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23 import numpy as np
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24 # Internal import (7716).
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25
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26
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27 class RunAlphafoldTest(parameterized.TestCase):
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28
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29 @parameterized.named_parameters(
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30 ('relax', True),
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31 ('no_relax', False),
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32 )
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33 def test_end_to_end(self, do_relax):
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34
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35 data_pipeline_mock = mock.Mock()
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36 model_runner_mock = mock.Mock()
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37 amber_relaxer_mock = mock.Mock()
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38
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39 data_pipeline_mock.process.return_value = {}
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40 model_runner_mock.process_features.return_value = {
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41 'aatype': np.zeros((12, 10), dtype=np.int32),
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42 'residue_index': np.tile(np.arange(10, dtype=np.int32)[None], (12, 1)),
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43 }
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44 model_runner_mock.predict.return_value = {
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45 'structure_module': {
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46 'final_atom_positions': np.zeros((10, 37, 3)),
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47 'final_atom_mask': np.ones((10, 37)),
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48 },
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49 'predicted_lddt': {
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50 'logits': np.ones((10, 50)),
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51 },
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52 'plddt': np.ones(10) * 42,
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53 'ranking_confidence': 90,
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54 'ptm': np.array(0.),
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55 'aligned_confidence_probs': np.zeros((10, 10, 50)),
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56 'predicted_aligned_error': np.zeros((10, 10)),
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57 'max_predicted_aligned_error': np.array(0.),
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58 }
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59 model_runner_mock.multimer_mode = False
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60 amber_relaxer_mock.process.return_value = ('RELAXED', None, None)
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61
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62 fasta_path = os.path.join(absltest.get_default_test_tmpdir(),
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63 'target.fasta')
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64 with open(fasta_path, 'wt') as f:
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65 f.write('>A\nAAAAAAAAAAAAA')
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66 fasta_name = 'test'
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67
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68 out_dir = absltest.get_default_test_tmpdir()
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69
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70 run_alphafold.predict_structure(
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71 fasta_path=fasta_path,
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72 fasta_name=fasta_name,
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73 output_dir_base=out_dir,
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74 data_pipeline=data_pipeline_mock,
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75 model_runners={'model1': model_runner_mock},
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76 amber_relaxer=amber_relaxer_mock if do_relax else None,
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77 benchmark=False,
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78 random_seed=0)
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79
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80 base_output_files = os.listdir(out_dir)
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81 self.assertIn('target.fasta', base_output_files)
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82 self.assertIn('test', base_output_files)
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83
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84 target_output_files = os.listdir(os.path.join(out_dir, 'test'))
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85 expected_files = [
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86 'features.pkl', 'msas', 'ranked_0.pdb', 'ranking_debug.json',
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87 'result_model1.pkl', 'timings.json', 'unrelaxed_model1.pdb',
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88 ]
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89 if do_relax:
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
90 expected_files.append('relaxed_model1.pdb')
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
91 self.assertCountEqual(expected_files, target_output_files)
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
92
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
93 # Check that pLDDT is set in the B-factor column.
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
94 with open(os.path.join(out_dir, 'test', 'unrelaxed_model1.pdb')) as f:
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
95 for line in f:
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
96 if line.startswith('ATOM'):
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
97 self.assertEqual(line[61:66], '42.00')
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
98
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
99
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
100 if __name__ == '__main__':
6c92e000d684 "planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
galaxy-australia
parents:
diff changeset
101 absltest.main()