diff --git a/metatlas/untargeted/run_untargeted_pipeline.py b/metatlas/untargeted/run_untargeted_pipeline.py index 9b81e820..ab99d2d4 100644 --- a/metatlas/untargeted/run_untargeted_pipeline.py +++ b/metatlas/untargeted/run_untargeted_pipeline.py @@ -46,7 +46,7 @@ def main(): ##### Step 5/7: Submitting new FBMN jobs to GNPS2 mzm.submit_fbmn_jobs(output_dir=args.output_dir, overwrite_fbmn=args.overwrite_fbmn, direct_input=args.direct_input, skip_fbmn_submit=step_bools[4], \ - raw_data_dir=args.raw_data_dir,raw_data_subdir=args.raw_data_subdir) + mirror_raw_data=args.mirror_raw_data, mirror_mzmine_results=args.mirror_mzmine_results, raw_data_dir=args.raw_data_dir,raw_data_subdir=args.raw_data_subdir) ##### Step 6/7: Checking for completed FBMN jobs and downloading results mzm.download_fbmn_results(output_dir=args.output_dir, overwrite_fbmn=args.overwrite_fbmn,direct_input=args.direct_input, \ @@ -82,6 +82,9 @@ def add_arguments(parser): parser.add_argument('--nonpolar_solvent_front', type=float, default=0.5, help='Retention time to use as C18/LIPID solvent front (mins) for filtering features') ## Step 3 only parser.add_argument('--overwrite_mzmine', type=bool, default=False, help='Overwrite existing mzmine results files that are already in the output directory') + ## Step 5 only + parser.add_argument('--mirror_raw_data', type=bool, default=True, help='Mirror raw data files to GNPS2') + parser.add_argument('--mirror_mzmine_results', type=bool, default=True, help='Mirror mzmine results files to GNPS2') ## Step 7 only parser.add_argument('--download_dir', type=str, default='/global/cfs/cdirs/metatlas/projects/untargeted_outputs', help='Path to the download folder') parser.add_argument('--overwrite_zip',type=bool, default=False, help='Overwrite existing zip files in download folder') diff --git a/metatlas/untargeted/tools.py b/metatlas/untargeted/tools.py index 1f37cbcf..7132120e 100644 --- a/metatlas/untargeted/tools.py +++ b/metatlas/untargeted/tools.py @@ -1153,6 +1153,8 @@ def submit_fbmn_jobs( overwrite_fbmn: bool, output_dir: str, skip_fbmn_submit: bool, + mirror_raw_data: bool, + mirror_mzmine_results: bool, direct_input: Optional[str] = None, raw_data_dir: Optional[str] = None, raw_data_subdir: Optional[str] = None @@ -1228,8 +1230,10 @@ def submit_fbmn_jobs( # Get mzmine results files and raw data to GNPS2 before starting FBMN job logging.info(tab_print("Ensuring MZmine results are at GNPS2 before submitting FBMN job...", 2)) - mirror_mzmine_results_to_gnps2(project=project_name,polarity=polarity,output_dir=output_dir,username="bpbowen") - mirror_raw_data_to_gnps2(project=project_name,polarity=polarity,username="bpbowen",raw_data_dir=raw_data_dir,raw_data_subdir=raw_data_subdir) + if mirror_mzmine_results is True: + mirror_mzmine_results_to_gnps2(project=project_name,polarity=polarity,output_dir=output_dir,username="bpbowen") + if mirror_raw_data is True: + mirror_raw_data_to_gnps2(project=project_name,polarity=polarity,username="bpbowen",raw_data_dir=raw_data_dir,raw_data_subdir=raw_data_subdir) description = '%s_%s'%(project_name,polarity) spectra_file = f'USERUPLOAD/bpbowen/untargeted_tasks/{project_name}_{polarity}/{project_name}_{polarity}.mgf' @@ -1874,8 +1878,7 @@ def update_new_untargeted_tasks( output_dir: str, direct_input: Optional[str] = None, raw_data_dir: Optional[str] = None, - raw_data_subdir: Optional[str] = None, - + raw_data_subdir: Optional[str] = None ) -> None: """ This script is called by run_mzmine.py before the untargeted pipeline kicks off