import json import os import tempfile from pathlib import Path from typing import Dict, List import basico import pandas as pd import typer from vcell_opt.data import OptProblem, Vcellopt, VcelloptStatus, OptResultSet from vcell_opt.optUtils import get_reference_data, get_fit_parameters, get_copasi_opt_method_settings, \ result_set_from_fit, get_progress_report def run_command(opt_file: Path = typer.Argument(..., file_okay=True, dir_okay=False, exists=True, help="optimization input json file"), result_file: Path = typer.Argument(..., file_okay=True, dir_okay=False, help="optimization result output json file"), report_file: Path = typer.Argument(..., file_okay=True, dir_okay=False, help="report file with intermediate results")) -> None: if opt_file is None or result_file is None: print("use --help for help") return typer.Exit(-1) os.chdir(tempfile.gettempdir()) with open(opt_file, "rb") as f_optfile: opt_file_json = json.load(f_optfile) opt_problem: OptProblem = OptProblem.from_json_data(opt_file_json) basico.load_model_from_string(opt_problem.math_model_sbml_contents) exp_data = get_reference_data(opt_problem) basico.add_experiment('exp1', data=exp_data) task_settings = basico.get_task_settings('Parameter Estimation') task_settings['method'] = get_copasi_opt_method_settings(opt_problem) basico.set_task_settings('Parameter Estimation', task_settings) # # define parameter estimation report format, note that header and footer are omitted to ease parsing # basico.add_report('parest report', task=basico.T.PARAMETER_ESTIMATION, body=[ 'CN=Root,Vector=TaskList[Parameter Estimation],Problem=Parameter Estimation,Reference=Function Evaluations', '\\\t', 'CN=Root,Vector=TaskList[Parameter Estimation],Problem=Parameter Estimation,Reference=Best Value', '\\\t', 'CN=Root,Vector=TaskList[Parameter Estimation],Problem=Parameter Estimation,Reference=Best Parameters' ], ) # write the header (easier to do it here than to ask COPASI to do it) with open(report_file, 'w') as f_report_file: param_names: List[str] = [param_desc.name for param_desc in opt_problem.parameter_description_list] f_report_file.write(json.dumps(param_names)+"\n") basico.assign_report("parest report", task=basico.T.PARAMETER_ESTIMATION, filename=str(report_file), append=True) fit_items = get_fit_parameters(opt_problem) basico.set_fit_parameters(fit_items) results: pd.DataFrame = basico.run_parameter_estimation(update_model=True) assert results is not None fit_solution: pd.DataFrame = basico.task_parameterestimation.get_parameters_solution() opt_parameter_values: Dict[str, float] = result_set_from_fit(fit_solution) fit_statistics: Dict[str, float] = basico.task_parameterestimation.get_fit_statistic(include_parameters=True, include_experiments=True, include_fitted=True) objective_function = fit_statistics['obj'] num_function_evaluations = fit_statistics['f_evals'] opt_progress_report = get_progress_report(report_file) result_set = OptResultSet(num_function_evaluations=int(num_function_evaluations), objective_function=objective_function, opt_parameter_values=opt_parameter_values, opt_progress_report=opt_progress_report) status_message = str(basico.task_parameterestimation.get_fit_statistic( include_parameters=True, include_experiments=True, include_fitted=True)) opt_run: Vcellopt = Vcellopt(opt_problem=opt_problem, opt_result_set=result_set, status=VcelloptStatus.COMPLETE, status_message=status_message) with open(result_file, "w") as f_result_file: json_data = opt_run.to_json_data() json.dump(json_data, f_result_file) if __name__ == "__main__": typer.run(run_command)