import pandas as pd import argparse import re import os import yaml import numpy as np import warnings from pathlib import Path from sklearn.pipeline import Pipeline from sklearn.compose import ColumnTransformer from sklearn.preprocessing import OneHotEncoder,KBinsDiscretizer from skmultilearn.model_selection import iterative_train_test_split def extract_index_from_filename(filename : str): """ Extract the numeric index from the filename (after first underscore). Parameters: filename (str): Filename to extract index from. Returns: str: Extracted index or None if not found. """ match = re.search(r'_(\d+)_', os.path.basename(filename)) if match: return match.group(0).replace("_","") else: raise NameError(f"Run file {filename} does not contain the necessary run index information") def extract_ride_height_from_filename(filename:str): """ Parses the filename to extract front and rear ride heights Parameters: filename (str): .case Filename Returns: list[int]: Extracted ride heights """ if re.search(r'(\d+)_(\d+)',os.path.basename(filename)): rh = (os.path.basename(filename).split("_")[2][:2]) + (os.path.basename(filename).split("_")[2][2:4]) else: raise NameError(f"Run file {filename} does not contain the necessary ride height information") return rh def get_run_info(run_folder: str, prefix:str) -> list[str]: """ Looks for .npz or .zarr or .vtp or .vtu files and returns a dictionary containing run information about the available files Parameters: run_folder (str): path to the folder containing the preprocessed run files Returns: available_labels (dict): dictionary containing information about the available run files Run # (list[str]): list of available run numbers Rh (list[list[int]]): list of available ride heights """ # Find all run files patterns = [ rf"^{re.escape(prefix)}(\d+)\.(?:npz|zarr|vtp|vtu)$", rf"^{re.escape(prefix)}(\d+)_(\d+)\.(?:npz|zarr|vtp|vtu)$" ] pattern = re.compile("(" + ")|(".join(patterns) + ")") run_files = [str(f) for f in Path(run_folder).rglob('*') if f.is_file() and re.match(pattern, f.name)] if len(run_files) == 0: raise ValueError("No valid files found. Exiting.") # Extract run ids and ride heighs run_ids = [extract_index_from_filename(r) for r in run_files] rhs = [extract_ride_height_from_filename(r) for r in run_files] # Combine the run info available_labels = [x + "_" + y for x,y in zip(run_ids,rhs)] return available_labels def parse_cfd_db(csv_file:str,label_cols:list[str],available_labels:list[str])-> pd.DataFrame: """ Reads the CFD result database and parses the necessary columns for train/val/test split Parameters: csv_file (str): path to the .csv file label_cols (list[str]): list of columns to extract for stratified splitting available_labels (list[str]): list of conjoined Run # and RH information for each available data file Returns: df (pandas.Dataframe): Dataframe containing only the necessary information for splitting the data """ geometry_cols = ["P", "CA", "OA", "CS", "OS", "AF"] columns = list(dict.fromkeys(label_cols + geometry_cols)) # Load csv reading only selected columns df = pd.read_csv(csv_file,sep=";",usecols=columns,dtype=str) # Create column joining necessary run information for database filtering df["RH"] = df["FRH"] + df["RRH"] df["run_index"] = df["Run #"].str.replace("_","") + "_" + df["RH"] # Filter rows based on available vtk files df = df.loc[df["run_index"].isin(available_labels)] for column in geometry_cols: df[column] = pd.to_numeric(df[column], errors="coerce") df.reset_index(inplace=True,drop=True) return df def add_rh_info(split: list[str], db: pd.DataFrame, rh: list[str] | None): """ Recompiles the split list by adding ride height information back into the indexes Finds all runs matching the given run ids, and adds new elements corresponding to the available ride heights Parameters: split (list[str]): list of run prefixes without ride height information db (pd.DataFrame): database containing information about the available run files rh (list[str] | None): ride heights to include, or all available ride heights Returns: split (list[str]): list of run indexes with associated ride height information """ run_prefixes = db["run_index"].str.split("_").str[0] matching_rows = db[run_prefixes.isin(split)] if rh: matching_rows = matching_rows[matching_rows["RH"].isin(rh)] return matching_rows["run_index"].to_list() def split_by_drag(run_prefixes: list[str], db: pd.DataFrame, drag_rh: str, val_size: float, test_size: float, random_state: int) -> tuple[list[str], list[str], list[str]]: """ Splits run prefixes into train/validation/test using drag coefficient (SCxav) outliers measured at one ride height. Outliers (lowest/highest SCxav) fill half of validation and half of test; the remaining quota of every split is filled randomly. Parameters: run_prefixes (list[str]): unique run prefixes to split db (pd.DataFrame): database containing run_index, RH and SCxav columns drag_rh (str): ride height used to compare SCxav values val_size (float): fraction of run_prefixes assigned to validation test_size (float): fraction of run_prefixes assigned to test random_state (int): seed for the random allocation of non-outlier runs Returns: train, validation, test (list[str]): run prefixes assigned to each split """ drag_rows = db[db["RH"] == drag_rh].copy() drag_rows["run_prefix"] = drag_rows["run_index"].str.split("_").str[0] drag_rows = drag_rows[drag_rows["run_prefix"].isin(run_prefixes)] if len(drag_rows) != len(run_prefixes): raise ValueError( f"Expected one {drag_rh} row per run prefix, found " f"{len(drag_rows)} rows for {len(run_prefixes)} run prefixes" ) drag_rows["SCxav"] = pd.to_numeric(drag_rows["SCxav"], errors="coerce") if drag_rows["SCxav"].isna().any(): raise ValueError(f"SCxav contains missing or non-numeric values at RH {drag_rh}") n = len(drag_rows) validation_count = round(n * val_size) test_count = round(n * test_size) outlier_count = round(n * (val_size + test_size) / 2) outlier_count -= outlier_count % 2 ranked = drag_rows.sort_values("SCxav") outliers = pd.concat([ranked.head(outlier_count // 2), ranked.tail(outlier_count // 2)]) median = drag_rows["SCxav"].median() outliers = outliers.assign(distance=(outliers["SCxav"] - median).abs()).sort_values("distance", ascending=False) outlier_prefixes = outliers["run_prefix"].to_numpy() remaining_prefixes = drag_rows.loc[~drag_rows["run_prefix"].isin(outlier_prefixes), "run_prefix"].to_numpy() rng = np.random.default_rng(random_state) rng.shuffle(remaining_prefixes) validation_outlier_count = validation_count // 2 test_outlier_count = test_count // 2 required_outliers = validation_outlier_count + test_outlier_count if required_outliers > len(outlier_prefixes): raise ValueError("Not enough drag outliers for 50% validation/test allocation") # Alternate outliers by extremity, test getting the biggest one first ordered_outliers = outlier_prefixes[:required_outliers] test = ordered_outliers[0::2].tolist() validation = ordered_outliers[1::2].tolist() remaining_pool = np.concatenate([remaining_prefixes, outlier_prefixes[required_outliers:]]) rng.shuffle(remaining_pool) validation_fill_count = validation_count - len(validation) test_fill_count = test_count - len(test) validation.extend(remaining_pool[:validation_fill_count].tolist()) test.extend(remaining_pool[validation_fill_count:validation_fill_count + test_fill_count].tolist()) assigned = set(validation) | set(test) train = [prefix for prefix in drag_rows["run_prefix"] if prefix not in assigned] return train, validation, test def filter_by_samples(db: pd.DataFrame, samples_csv: str, geometry_cols: list[str]) -> pd.DataFrame: """ Keeps only the runs whose geometry parameters are present in the provided samples file. Parameters: db (pd.DataFrame): database with geometry parameter columns already extracted samples_csv (str): path to a csv listing the desired samples (one row per sample, columns ordered as geometry_cols, '#' lines are treated as comments) geometry_cols (list[str]): geometry parameter columns to match on Returns: db (pd.DataFrame): filtered database containing only the requested samples """ samples = pd.read_csv(samples_csv, sep=",", comment="#", header=None, names=geometry_cols) samples = samples.astype(float).drop_duplicates() db = db.copy() db[geometry_cols] = db[geometry_cols].astype(float) db = db.merge(samples, on=geometry_cols, how="inner") db.reset_index(inplace=True, drop=True) if len(db) == 0: raise ValueError(f"No runs match the samples listed in {samples_csv}") return db def parse_run_range(run_range_str: str) -> list[str]: """ Parse a run range string into a list of run indices. Parameters: run_range_str (str): Run range in format 'start-end' (e.g., '100-200') or comma-separated list (e.g., '100,150,200') Returns: list[str]: List of run indices as strings """ if '-' in run_range_str and ',' not in run_range_str: # Handle range format: 'start-end' start, end = run_range_str.split('-') return [str(i) for i in range(int(start), int(end) + 1)] elif ',' in run_range_str: # Handle comma-separated list: '100,150,200' return [s.strip() for s in run_range_str.split(',')] else: # Single value return [run_range_str.strip()] def write_split_to_yaml(yaml_dict,output_path): for key in yaml_dict.keys(): yaml_dict[key] = [str(r) if not isinstance(r,str) else r for r in yaml_dict[key] ] with open(output_path, 'w') as f: yaml.safe_dump(yaml_dict, f, default_flow_style=False,sort_keys=False) print(f"YAML split written to {output_path}") def main(): # Define default columns to read from csv file geometry_cols = ["P","CA","OA","CS","OS","AF"] default_cols = ["Run #","FRH","RRH","Body geometry"] + geometry_cols parser = argparse.ArgumentParser( description="Produces a .yaml file with train/val/test split for the given run files using stratified splitting" ) parser.add_argument("run_folder", help="Folder with e.g. 'run_.npy' files") parser.add_argument("csv_file", help="Path to the cfd database") parser.add_argument("config_file", type=str, help="save path for the YAML file") parser.add_argument("--label_cols",nargs="+",default=default_cols,help="Columns from the cfd database to use for stratification") parser.add_argument("--prefix",default="run_",help="Prefix of the files to split. Defaults to 'run_'") parser.add_argument("--ignore_rh",action="store_true",help="Ignore ride height information when splitting data") parser.add_argument("--samples_csv",help="Optional csv listing the samples to keep (one row per sample, columns ordered P,CA,OA,CS,OS,AF). Only matching runs are split.") parser.add_argument("--rh",nargs='+', type=str,help="Ride heights to add to the splits. Ignored when --ignore_rh is not enabled.") parser.add_argument("--split_by_drag", action="store_true", help="Split unique geometries using SCxav drag-coefficient outliers instead of stratified sampling.") parser.add_argument("--drag_rh", default="3030", help="Ride height used to compare SCxav for --split_by_drag. Defaults to 3030.") parser.add_argument("--random_state", type=int, default=42, help="Random seed for --split_by_drag outlier allocation. Defaults to 42.") parser.add_argument("--test_run_range",type=str,help="Run index range to assign to test set. Format: 'start-end' (e.g., '100-200') or comma-separated list (e.g., '100,150,200')") args = parser.parse_args() if args.split_by_drag and args.test_run_range: parser.error("--split_by_drag cannot be combined with --test_run_range") # Find actually available files available_runs = get_run_info(args.run_folder,args.prefix) # Ensure necessary columns are parsed from the csv label_cols = args.label_cols + [col for col in default_cols if col not in args.label_cols] if args.split_by_drag and "SCxav" not in label_cols: label_cols.append("SCxav") # Parse database db = parse_cfd_db(args.csv_file,label_cols,available_runs) # Keep only the samples listed in the provided csv file if args.samples_csv: db = filter_by_samples(db, args.samples_csv, geometry_cols) # Copy database for data splitting df = db.copy(deep=True) # Unique geometries must stay together across splits when RH is ignored or comparing drag if args.ignore_rh or args.split_by_drag: df.drop_duplicates(subset="Body geometry",inplace=True) df["run_index"] = df["run_index"].apply(lambda x: x.split("_")[0]) if args.split_by_drag: val_size = 0.1 test_size = 0.1 train, validation, test = split_by_drag( df["run_index"].to_list(), db, args.drag_rh, val_size, test_size, args.random_state ) else: # Keep only columns necessary from splitting keep_cols = ["run_index"] + (["RH"] if not args.ignore_rh else []) + geometry_cols df = df[keep_cols] # Prepare data for splitting continuos_cols = [c for c in geometry_cols if c != "P"] with warnings.catch_warnings(record=True) as rw: bin_numeric = KBinsDiscretizer(n_bins=15,encode="ordinal",strategy='uniform') one_hot_encode = OneHotEncoder(handle_unknown="error",sparse_output=False,) col_trans1 = ColumnTransformer(transformers=[("bin_numeric",bin_numeric,continuos_cols)],remainder="passthrough",verbose_feature_names_out=False) col_trans2 = ColumnTransformer(transformers=[("one_hot_encode",one_hot_encode,[c for c in df.columns if c != "run_index"])],remainder="drop",verbose_feature_names_out=False) pp = Pipeline([("col_trans1",col_trans1),("col_trans2",col_trans2)]) pp.set_output(transform="pandas") one_hot_labels : pd.DataFrame = pp.fit_transform(df) # type: ignore # Converting to numpy df_run_index = df["run_index"].to_numpy().reshape(-1,1) one_hot_labels = one_hot_labels.to_numpy() # type: ignore # Handle manual test set assignment if specified if args.test_run_range: # Parse the run range test_run_indices = parse_run_range(args.test_run_range) # Clean Run # by removing leading zeros and trailing underscores df_cleaned_run_numbers = db["Run #"].str.replace("_","").str.lstrip("0") # Create mask for test runs based on cleaned Run # column test_mask = np.isin(df_cleaned_run_numbers.to_numpy(), test_run_indices) # Split data based on mask test = df_run_index[test_mask] remaining_df = df_run_index[~test_mask] remaining_labels = one_hot_labels[~test_mask] if len(test) == 0: raise ValueError(f"No runs found in specified test range: {args.test_run_range}") # Setup split parameters for train/val only train_size = 0.8 val_size = 0.1 # Split remaining data into train and validation train,_,val,_ = iterative_train_test_split(remaining_df, remaining_labels, test_size=val_size/(train_size+val_size)) # Flatten ndArrays train = train.flatten().tolist() validation = val.flatten().tolist() test = test.flatten().tolist() else: # Original splitting logic when no test range is specified # Setup split parameters train_size = 0.8 val_size = 0.1 test_size = (1-val_size-train_size)/(1-train_size) # Split data twice train,_,x_test_val,y_test_val = iterative_train_test_split(df_run_index,one_hot_labels,test_size=1-train_size) val,_,test,_ = iterative_train_test_split(x_test_val,y_test_val,test_size=test_size) # Flatten ndArrays train = train.flatten().tolist() validation = val.flatten().tolist() test = test.flatten().tolist() # Add ride height information back into the splits if args.ignore_rh or args.split_by_drag: train = add_rh_info(train,db,args.rh) validation = add_rh_info(validation,db,args.rh) test = add_rh_info(test,db,args.rh) # Print to yaml yaml_dict = { "train" : train, "validation" : validation, "test" : test, } total_entries = sum(len(split) for split in yaml_dict.values()) entry_proportions = { key: 100 * len(split) / total_entries for key, split in yaml_dict.items() } if args.ignore_rh or args.split_by_drag: total_prefixes = len({run_id.split("_")[0] for split in yaml_dict.values() for run_id in split}) prefix_proportions = { key: 100 * len({run_id.split("_")[0] for run_id in split}) / total_prefixes for key, split in yaml_dict.items() } print( "Split proportions: " f"train={prefix_proportions['train']:.1f}%/{entry_proportions['train']:.1f}% " f"validation={prefix_proportions['validation']:.1f}%/{entry_proportions['validation']:.1f}% " f"test={prefix_proportions['test']:.1f}%/{entry_proportions['test']:.1f}% " "(prefixes/entries)" ) else: print( "Split proportions: " f"train={entry_proportions['train']:.1f}% " f"validation={entry_proportions['validation']:.1f}% " f"test={entry_proportions['test']:.1f}%" ) write_split_to_yaml(yaml_dict, args.config_file) if __name__ == "__main__": main()