#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ ABOUT: ======= preprocess pfam data """ import sys import argparse import subprocess from initial_cleaning.initial_cleaning import main as initial_cleaning_fn from prepare_for_featurization.prepare_for_featurization import main as split_n_pick from generate_inputs.make_features import main as make_features from generate_inputs.precalculate_counts_for_pairHMM import precalculate_counts_for_pairHMM from concatenate_parts.concatenate_parts import main as concat_parts from utils.utils import make_sub_folder def main(): parser = argparse.ArgumentParser( prog='data_preproc', description='Preprocess data into cherries') parser.add_argument('-pfam_seed_file', required=True, type = str, help = '(str) Name of the original single seed file; if in a folder, provide the path too') parser.add_argument('-tree_dir', required=True, type = str, help = '(str) the folder of .tree files from PFam+FastTree; if in a folder, provide the path too') parser.add_argument('-num_splits', type = int, default = 10, help = '(int) number of splits (not including OOD valid)') parser.add_argument('-metadata_header', type = str, default = 'metadata', help = '(str) Header to add to output stats file') parser.add_argument('-rand_key', type = int, default = 6, help = '(int) random key for randomly selecting data splits') parser.add_argument('-topk1_valid', type = int, default = 3, help = '(int) number of widest pfams for OOD valid') parser.add_argument('-topk2_valid', type = int, default = 8, help = '(int) number of gappiest pfams for OOD valid') parser.add_argument('-alphabet_size', type=int, default=20, help ='(int) base alphabet size; 20 for amino acids') parser.add_argument('-max_len', type=int, default=5000, help ='(int) maximum length to pad all inputs to') parser.add_argument('-batch_size', type=int, default=1000, help ='(int) when precalculating event counts, whats the batch size to do so') args = parser.parse_args() # 1.) clean initial_cleaning_fn(pfam_seed_file = args.pfam_seed_file, tree_dir = args.tree_dir, header = args.metadata_header) # 2.) split into cherries split_n_pick(pfam_seed_file = args.pfam_seed_file, tree_dir = args.tree_dir, num_splits = args.num_splits, rand_key = args.rand_key, topk1_valid = args.topk1_valid, topk2_valid = args.topk2_valid) # 3.) make features (not including summary counts) cherries_folder = 'CHERRIES-FROM_' + args.tree_dir.replace('/trees','') make_features(num_splits = args.num_splits, max_len = args.max_len, seed_folder = 'seed_alignments', trees_folder = args.tree_dir, cherries_folder = cherries_folder) # 4.) precalculate counts; this can be slow precalculate_counts_for_pairHMM(splitname = 'CHERRIES_valid', batch_size = args.batch_size) for i in range(args.num_splits): precalculate_counts_for_pairHMM(splitname = f'CHERRIES_split{i}', batch_size = args.batch_size) # 5.) concatenate everything (per folder) concat_parts(splitname = 'CHERRIES_valid', alphabet_size = args.alphabet_size) for i in range(args.num_splits): concat_parts(splitname = f'CHERRIES_split{i}', alphabet_size = args.alphabet_size) # 6.) clean up subprocess.run(["bash", "tear_down.sh"], check=True) if __name__ == '__main__': main() # # example inputs # args.pfam_seed_file = 'EXAMPLE_INPUTS/EXAMPLE_Pfam-A.seed' # args.tree_dir = 'EXAMPLE_INPUTS/trees' # args.num_splits = 2 # args.metadata_header = 'header' # args.rand_key = 42 # args.topk1_valid = 0 # args.topk2_valid = 0 # args.alphabet_size = 20 # args.max_len = 5000 # args.batch_size = 10