Mercurial > repos > bimib > marea_2
view marea_2/ras_to_bounds.py @ 144:01bcab2f69a0 draft
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author | luca_milaz |
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date | Mon, 22 Jul 2024 09:37:47 +0000 |
parents | 89eef10c8b18 |
children | 647b22c7aca0 |
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import argparse import utils.general_utils as utils from typing import Optional, List import os import numpy as np import pandas as pd import cobra import sys import csv ################################# process args ############################### def process_args(args :List[str]) -> argparse.Namespace: """ Processes command-line arguments. Args: args (list): List of command-line arguments. Returns: Namespace: An object containing parsed arguments. """ parser = argparse.ArgumentParser(usage = '%(prog)s [options]', description = 'process some value\'s') parser.add_argument( '-ms', '--model_selector', type = utils.Model, default = utils.Model.ENGRO2, choices = [utils.Model.ENGRO2, utils.Model.Custom], help = 'chose which type of model you want use') parser.add_argument("-mo", "--model", type = str, help = "path to input file with custom rules, if provided") parser.add_argument("-mn", "--model_name", type = str, help = "custom mode name") parser.add_argument( '-mes', '--medium_selector', default = "allOpen", help = 'chose which type of medium you want use') parser.add_argument("-meo", "--medium", type = str, help = "path to input file with custom medium, if provided") parser.add_argument('-ol', '--out_log', help = "Output log") parser.add_argument('-td', '--tool_dir', type = str, required = True, help = 'your tool directory') parser.add_argument('-ir', '--input_ras', type=str, required = False, help = 'input ras') parser.add_argument('-rs', '--ras_selector', required = True, type=utils.Bool("using_RAS"), help = 'ras selector') ARGS = parser.parse_args() return ARGS ########################### warning ########################################### def warning(s :str) -> None: """ Log a warning message to an output log file and print it to the console. Args: s (str): The warning message to be logged and printed. Returns: None """ with open(ARGS.out_log, 'a') as log: log.write(s + "\n\n") print(s) ############################ dataset input #################################### def read_dataset(data :str, name :str) -> pd.DataFrame: """ Read a dataset from a CSV file and return it as a pandas DataFrame. Args: data (str): Path to the CSV file containing the dataset. name (str): Name of the dataset, used in error messages. Returns: pandas.DataFrame: DataFrame containing the dataset. Raises: pd.errors.EmptyDataError: If the CSV file is empty. sys.exit: If the CSV file has the wrong format, the execution is aborted. """ try: dataset = pd.read_csv(data, sep = '\t', header = 0, engine='python') except pd.errors.EmptyDataError: sys.exit('Execution aborted: wrong format of ' + name + '\n') if len(dataset.columns) < 2: sys.exit('Execution aborted: wrong format of ' + name + '\n') return dataset '''def generate_bounds(model:cobra.Model, medium:dict, ras=None) -> pd.DataFrame: rxns_ids = [] for rxn in model.reactions: rxns_ids.append(rxn.id) for reaction in medium.keys(): if(medium[reaction] != None): model.reactions.get_by_id(reaction).lower_bound=-float(medium[reaction]) df_FVA = cobra.flux_analysis.flux_variability_analysis(model,fraction_of_optimum=0,processes=1).round(8) for reaction in rxns_ids: model.reactions.get_by_id(reaction).lower_bound=float(df_FVA.loc[reaction,"minimum"]) model.reactions.get_by_id(reaction).upper_bound=float(df_FVA.loc[reaction,"maximum"]) if(ras is not None): for cellName, ras in ras.iterrows(): model_new = model.copy() for reaction in rxns_ids: if (reaction in ras.keys() and ras[reaction] != None and pd.notna(ras[reaction])): lower_bound=model_new.reactions.get_by_id(reaction).lower_bound upper_bound=model_new.reactions.get_by_id(reaction).upper_bound valMax=float((upper_bound)*ras[reaction]) valMin=float((lower_bound)*ras[reaction]) if upper_bound!=0 and lower_bound==0: model_new.reactions.get_by_id(reaction).upper_bound=valMax if upper_bound==0 and lower_bound!=0: model_new.reactions.get_by_id(reaction).lower_bound=valMin if upper_bound!=0 and lower_bound!=0: model_new.reactions.get_by_id(reaction).lower_bound=valMin model_new.reactions.get_by_id(reaction).upper_bound=valMax bounds = pd.DataFrame(columns = ["lower_bound", "upper_bound"], index=rxns_ids) for reaction in model_new.reactions: bounds.loc[reaction.id] = [reaction.lower_bound, reaction.upper_bound] bounds.to_csv(ARGS.output_folder + cellName + ".csv", sep = '\t', index = False) else: model_new = model.copy() for reaction in rxns_ids: lower_bound=model_new.reactions.get_by_id(reaction).lower_bound upper_bound=model_new.reactions.get_by_id(reaction).upper_bound valMax = float((upper_bound)*1) valMin=float((lower_bound)*1) if upper_bound!=0 and lower_bound==0: model_new.reactions.get_by_id(reaction).upper_bound=valMax if upper_bound==0 and lower_bound!=0: model_new.reactions.get_by_id(reaction).lower_bound=valMin if upper_bound!=0 and lower_bound!=0: model_new.reactions.get_by_id(reaction).lower_bound=valMin model_new.reactions.get_by_id(reaction).upper_bound=valMax bounds = pd.DataFrame(columns = ["lower_bound", "upper_bound"], index=rxns_ids) for reaction in model_new.reactions: bounds.loc[reaction.id] = [reaction.lower_bound, reaction.upper_bound] bounds.to_csv(ARGS.output_folder + "bounds.csv", sep = '\t', index = False) pass''' def generate_bounds(model: cobra.Model, medium: dict, ras=None) -> pd.DataFrame: rxns_ids = [rxn.id for rxn in model.reactions] # Set medium conditions for reaction, value in medium.items(): if value is not None: model.reactions.get_by_id(reaction).lower_bound = -float(value) # Perform Flux Variability Analysis (FVA) df_FVA = cobra.flux_analysis.flux_variability_analysis(model, fraction_of_optimum=0, processes=1).round(8) # Set FVA bounds for reaction in rxns_ids: rxn = model.reactions.get_by_id(reaction) rxn.lower_bound = float(df_FVA.loc[reaction, "minimum"]) rxn.upper_bound = float(df_FVA.loc[reaction, "maximum"]) def apply_ras_bounds(model, ras_row, rxns_ids): for reaction in rxns_ids: if reaction in ras_row.index and pd.notna(ras_row[reaction]): rxn = model.reactions.get_by_id(reaction) scaling_factor = ras_row[reaction] rxn.lower_bound *= scaling_factor rxn.upper_bound *= scaling_factor if ras is not None: for cellName, ras_row in ras.iterrows(): model_new = model.copy() apply_ras_bounds(model_new, ras_row, rxns_ids) bounds = pd.DataFrame([(rxn.lower_bound, rxn.upper_bound) for rxn in model_new.reactions], index=rxns_ids, columns=["lower_bound", "upper_bound"]) bounds.to_csv(ARGS.output_folder + cellName + ".csv", sep='\t', index=False) else: model_new = model.copy() apply_ras_bounds(model_new, pd.Series([1]*len(rxns_ids), index=rxns_ids), rxns_ids) bounds = pd.DataFrame([(rxn.lower_bound, rxn.upper_bound) for rxn in model_new.reactions], index=rxns_ids, columns=["lower_bound", "upper_bound"]) bounds.to_csv(ARGS.output_folder + "bounds.csv", sep='\t', index=False) pass ############################# main ########################################### def main() -> None: """ Initializes everything and sets the program in motion based on the fronted input arguments. Returns: None """ if not os.path.exists('ras_to_bounds'): os.makedirs('ras_to_bounds') if not os.path.exists('ras_to_bounds_medium'): os.makedirs('ras_to_bounds_medium') global ARGS ARGS = process_args(sys.argv) ARGS.output_folder = 'ras_to_bounds/' if(ARGS.ras_selector == True): ras = read_dataset(ARGS.input_ras, "ras dataset") ras.replace("None", None, inplace=True) ras.set_index("Reactions", drop=True, inplace=True) ras = ras.T ras = ras.astype(float) model_type :utils.Model = ARGS.model_selector if model_type is utils.Model.Custom: model = model_type.getCOBRAmodel(customPath = utils.FilePath.fromStrPath(ARGS.model), customExtension = utils.FilePath.fromStrPath(ARGS.model_name).ext) else: model = model_type.getCOBRAmodel(toolDir=ARGS.tool_dir) if(ARGS.medium_selector == "Custom"): medium = read_dataset(ARGS.medium, "medium dataset") medium.set_index(medium.columns[0], inplace=True) medium = medium.astype(float) medium = medium[medium.columns[0]].to_dict() else: df_mediums = pd.read_csv(ARGS.tool_dir + "/local/medium/medium.csv", index_col = 0) ARGS.medium_selector = ARGS.medium_selector.replace("_", " ") medium = df_mediums[[ARGS.medium_selector]] medium = medium[ARGS.medium_selector].to_dict() if(ARGS.ras_selector == True): generate_bounds(model, medium, ras = ras) else: generate_bounds(model, medium) pass ############################################################################## if __name__ == "__main__": main()