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Real time analysis dynamic naming from reporter #565

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merged 3 commits into from
Apr 8, 2022
Merged

Real time analysis dynamic naming from reporter #565

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65a91da
Real time analysis output now takes dynamic name according to reporte…
ijpulidos Mar 31, 2022
dec89a0
Fixing test with new naming convention.
ijpulidos Mar 31, 2022
1bc19e7
Minor fixes in comments/docstrings.
ijpulidos Apr 8, 2022
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6 changes: 4 additions & 2 deletions openmmtools/multistate/multistatereporter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1323,8 +1323,10 @@ def write_current_statistics(self, data):
data: dict
Dictionary with the key, value pairs to store in YAML format.
"""
reporter_dir, _ = os.path.split(self._storage_analysis_file_path)
output_filepath = f"{reporter_dir}/real_time_analysis.yaml"
reporter_dir, reporter_filename = os.path.split(self._storage_analysis_file_path)
# remove extension from filename
yaml_prefix = os.path.splitext(reporter_filename)[0]
output_filepath = f"{reporter_dir}/{yaml_prefix}_real_time_analysis.yaml"
# Remove if it is a fresh reporter session
if self._overwrite_statistics:
try:
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7 changes: 5 additions & 2 deletions openmmtools/tests/test_sampling.py
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Expand Up @@ -1506,8 +1506,11 @@ def test_real_time_analysis_yaml(self):
# Run
sampler.run()
# load file and check number of iterations
storage_dir, _ = os.path.split(sampler._reporter._storage_analysis_file_path)
with open(f"{storage_dir}/real_time_analysis.yaml") as yaml_file:
storage_dir, reporter_filename = os.path.split(sampler._reporter._storage_analysis_file_path)
# remove extension from filename
yaml_prefix = os.path.splitext(reporter_filename)[0]
output_filepath = f"{storage_dir}/{yaml_prefix}_real_time_analysis.yaml"
with open(f"{storage_dir}/{yaml_prefix}_real_time_analysis.yaml") as yaml_file:
yaml_contents = yaml.safe_load(yaml_file)
# Make sure we get the correct number of entries
assert len(yaml_contents) == expected_yaml_entries, \
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