diff --git a/src/depiction_targeted_preproc/example_sim/.gitignore b/src/depiction_targeted_preproc/example_sim/.gitignore deleted file mode 100644 index 589c65e..0000000 --- a/src/depiction_targeted_preproc/example_sim/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -data-output -data-work -.snakemake diff --git a/src/depiction_targeted_preproc/example_sim/default.yml b/src/depiction_targeted_preproc/example_sim/default.yml deleted file mode 100644 index 0a70b4e..0000000 --- a/src/depiction_targeted_preproc/example_sim/default.yml +++ /dev/null @@ -1,32 +0,0 @@ -baseline_correction: - baseline_type: TopHat - window_size: 3000 - window_unit: ppm -peak_picker: - peak_picker_type: BasicInterpolated - min_prominence: 0.5 - min_distance: 0.9 - min_distance_unit: mz -peak_filtering: - method: FilterNHighestIntensityPartitioned - max_count: 200 - n_partitions: 8 -calibration: - calibration_method: RegressShift - max_distance: 3000 - max_distance_unit: ppm - reg_model_type: linear_siegelslopes - reg_model_unit: mz - input_smoothing_activated: no - # TODO investigate the problem! - #input_smoothing_activated: yes - #input_smoothing_kernel_size: 5 - #input_smoothing_kernel_std: 1.0 - min_points: 3 -n_jobs: 10 -requested_artifacts: - - CALIB_IMZML - - CALIB_IMAGES - - CALIB_QC - - CALIB_HEATMAP - - DEBUG diff --git a/src/depiction_targeted_preproc/example_sim/run_sim.py b/src/depiction_targeted_preproc/example_sim/run_sim.py deleted file mode 100644 index 551f47e..0000000 --- a/src/depiction_targeted_preproc/example_sim/run_sim.py +++ /dev/null @@ -1,40 +0,0 @@ -import shutil -from pathlib import Path - -import yaml - -from depiction_targeted_preproc.pipeline_config.artifacts_mapping import get_result_files -from depiction_targeted_preproc.pipeline_config.model import PipelineParameters -from depiction_targeted_preproc.workflow.snakemake_invoke import SnakemakeInvoke - - -def setup_sim_dir(path: Path) -> None: - source_configs_dir = Path(__file__).parents[1] / "pipeline_config" - path.mkdir(exist_ok=True, parents=True) - shutil.copyfile(source_configs_dir / "default.yml", path / "pipeline_params.yml") - (path / "config").mkdir(exist_ok=True) - shutil.copyfile(source_configs_dir / "default_simulate.yml", path / "config" / "simulate.yml") - - # path_source_mass_list = Path(__file__).parents[1] / "example" / "data-raw" / "mass_list_vend.csv" - # shutil.copyfile(path_source_mass_list, path / "mass_list.raw.csv") - - -# TODO why does it not work? - - -def main() -> None: - dir_work = Path(__file__).parent / "data-work" - # dir_output = Path(__file__).parent / "data-output" - dir_work.mkdir(exist_ok=True, parents=True) - # dir_output.mkdir(exist_ok=True, parents=True) - - sample_name = "dummy01_sim" - setup_sim_dir(dir_work / sample_name) - params_file = Path(__file__).parent / "default.yml" - params = PipelineParameters.model_validate(yaml.safe_load(params_file.read_text())) - result_files = get_result_files(params, dir_work, sample_name) - SnakemakeInvoke().invoke(work_dir=dir_work, result_files=result_files) - - -if __name__ == "__main__": - main()