refactor: move non-download functionalities out of PODPDownloader -…

… `_run_bigscape` (#143)

* move `_run_biscape` to runbigscape.py and rename to `podp_run_bigscape`

* delete `_run_bigscape` and use `podp_run_bigscape`

* fix prospector errors

* sort libraries

* run yapf

* remove if __name__ statement from runbigscape and add type hint for extra_params

---------

Co-authored-by: Cunliang Geng <c.geng@esciencecenter.nl>

src/nplinker/pairedomics/downloader.py

@@ -27,7 +27,7 @@
 from nplinker.strain_collection import StrainCollection
 from nplinker.strains import Strain
 from . import podp_download_and_extract_antismash_data
-from .runbigscape import run_bigscape
+from .runbigscape import podp_run_bigscape
 
 logger = LogConfig.getLogger(__name__)
 
@@ -143,9 +143,7 @@ def _init_folder_structure(self, local_cache):
         self.project_json_file = os.path.join(self.local_cache,
                                               f'{self.gnps_massive_id}.json')
 
-
-# CG: download function
-
+    # download function
     def get(self, do_bigscape, extra_bigscape_parameters, use_mibig,
             mibig_version):
         logger.info('Going to download the metabolomics data file')
@@ -167,30 +165,13 @@ def get(self, do_bigscape, extra_bigscape_parameters, use_mibig,
 
         if use_mibig:
             self._download_mibig_json(mibig_version)
-        self._run_bigscape(do_bigscape, extra_bigscape_parameters)
+        podp_run_bigscape(self.project_file_cache, self.PFAM_PATH, do_bigscape,
+                          extra_bigscape_parameters)
 
     def _is_new_gnps_format(self, directory):
         # TODO this should test for existence of quantification table instead
         return os.path.exists(os.path.join(directory, 'qiime2_output'))
 
-    def _run_bigscape(self, do_bigscape, extra_bigscape_parameters):
-        # TODO this currently assumes docker environment, allow customisation?
-        # can check if in container with: https://stackoverflow.com/questions/20010199/how-to-determine-if-a-process-runs-inside-lxc-docker
-        if not do_bigscape:
-            logger.info('BiG-SCAPE disabled by configuration, not running it')
-            return
-
-        logger.info('Running BiG-SCAPE! extra_bigscape_parameters="%s"',
-                    extra_bigscape_parameters)
-        try:
-            run_bigscape('bigscape.py',
-                         os.path.join(self.project_file_cache, 'antismash'),
-                         os.path.join(self.project_file_cache, 'bigscape'),
-                         self.PFAM_PATH, extra_bigscape_parameters)
-        except Exception as e:
-            logger.warning(
-                'Failed to run BiG-SCAPE on antismash data, error was "%s"', e)
-
     def _download_mibig_json(self, version):
         output_path = os.path.join(self.project_file_cache, 'mibig_json')
 

src/nplinker/pairedomics/runbigscape.py

@@ -15,6 +15,7 @@
 import os
 import subprocess
 import sys
+from os import PathLike
 from ..logconfig import LogConfig
 
 logger = LogConfig.getLogger(__name__)
@@ -23,24 +24,27 @@
 # called in context of nplinker Docker image, where bigscape should be available
 
 
-def run_bigscape(bigscape_py_path, antismash_path, output_path, pfam_path,
-                 extra_params):
+def run_bigscape(bigscape_py_path: str | PathLike,
+                 antismash_path: str | PathLike, output_path: str | PathLike,
+                 pfam_path: str | PathLike, extra_params: str):
     logger.info(
-        'run_bigscape: input="{}", output="{}", extra_params={}"'.format(
-            antismash_path, output_path, extra_params))
+        f'run_bigscape: input="{antismash_path}", output="{output_path}", extra_params={extra_params}"'
+    )
 
     if os.path.exists(os.path.join(output_path, 'completed')):
         logger.info('BiG-SCAPE appears to have been run already, skipping!')
-        logger.info('To force re-run, delete {}'.format(
-            os.path.join(output_path, 'completed')))
+        logger.info('To force re-run, delete {%s}',
+                    os.path.join(output_path, 'completed'))
         return True
 
     try:
-        subprocess.run([bigscape_py_path, '-h'], capture_output=True)
+        subprocess.run([bigscape_py_path, '-h'],
+                       capture_output=True,
+                       check=True)
     except Exception as e:
         raise Exception(
-            'Failed to find/run bigscape.py (path={}, err={})'.format(
-                bigscape_py_path, e))
+            f'Failed to find/run bigscape.py (path={bigscape_py_path}, err={e})'
+        ) from e
 
     if not os.path.exists(antismash_path):
         raise Exception(f'antismash_path "{antismash_path}" does not exist!')
@@ -56,24 +60,40 @@ def run_bigscape(bigscape_py_path, antismash_path, output_path, pfam_path,
         args.extend(extra_params.split(' '))
 
     logger.info(f'BiG-SCAPE command: {args}')
-    result = subprocess.run(args, stdout=sys.stdout, stderr=sys.stderr)
-    logger.info('BiG-SCAPE completed with return code {}'.format(
-        result.returncode))
+    result = subprocess.run(args,
+                            stdout=sys.stdout,
+                            stderr=sys.stderr,
+                            check=True)
+    logger.info(f'BiG-SCAPE completed with return code {result.returncode}')
     # use subprocess.CompletedProcess.check_returncode() to test if the BiG-SCAPE
     # process exited successfully. This throws an exception for non-zero returncodes
     # which will indicate to the PODPDownloader module that something went wrong.
     result.check_returncode()
 
     # use presence of this file as a quick way to check if a previous run
     # finished or not
-    open(os.path.join(output_path, 'completed'), 'w').close()
+    with open(os.path.join(output_path, 'completed'), 'w') as f:
+        f.close()
 
     return True
 
 
-if __name__ == "__main__":
-    run_bigscape(sys.argv[1],
-                 sys.argv[2],
-                 sys.argv[3],
-                 sys.argv[4],
-                 cutoffs=[0.3])
+def podp_run_bigscape(project_file_cache: str | PathLike,
+                      PFAM_PATH: str | PathLike, do_bigscape: bool,
+                      extra_bigscape_parameters):
+    # TODO this currently assumes docker environment, allow customisation?
+    # can check if in container with: https://stackoverflow.com/questions/20010199/how-to-determine-if-a-process-runs-inside-lxc-docker
+    if not do_bigscape:
+        logger.info('BiG-SCAPE disabled by configuration, not running it')
+        return
+
+    logger.info('Running BiG-SCAPE! extra_bigscape_parameters="%s"',
+                extra_bigscape_parameters)
+    try:
+        run_bigscape('bigscape.py',
+                     os.path.join(project_file_cache, 'antismash'),
+                     os.path.join(project_file_cache, 'bigscape'), PFAM_PATH,
+                     extra_bigscape_parameters)
+    except Exception as e:
+        logger.warning(
+            'Failed to run BiG-SCAPE on antismash data, error was "%s"', e)