import os.path from pathlib import Path from typing import Dict, List, Union import basico import json import pandas as pd from .data import CopasiOptimizationMethodOptimizationMethodType, CopasiOptimizationParameterParamType, OptProblem, \ OptProgressItem, OptProgressReport def get_copasi_opt_method_settings(vcell_opt_problem: OptProblem) -> Dict[str, Union[str, float]]: method: str = _get_copasi_opt_method(vcell_opt_problem.copasi_optimization_method.optimization_method_type) settings: Dict[str, Union[str, float]] = dict(name=method) for method_param in vcell_opt_problem.copasi_optimization_method.optimization_parameter: settings[_get_copasi_method_param(method_param.param_type)] = method_param.value return settings def result_set_from_fit(fit_solution: pd.DataFrame) -> Dict[str, float]: return {name.replace('Values[', '').replace(']', ''): value for name, value in zip(fit_solution.index, fit_solution['sol'])} def _get_copasi_method_param(param_type: CopasiOptimizationParameterParamType) -> str: if param_type == CopasiOptimizationParameterParamType.NUMBER_OF_GENERATIONS: return "Number of Generations" if param_type == CopasiOptimizationParameterParamType.PF: return "Pf" if param_type == CopasiOptimizationParameterParamType.COOLING_FACTOR: return "Cooling Factor" if param_type == CopasiOptimizationParameterParamType.ITERATION_LIMIT: return "Iteration Limit" if param_type == CopasiOptimizationParameterParamType.NUMBER_OF_ITERATIONS: return "Number of Iterations" if param_type == CopasiOptimizationParameterParamType.POPULATION_SIZE: return "Population Size" if param_type == CopasiOptimizationParameterParamType.RANDOM_NUMBER_GENERATOR: return "Random Number Generator" if param_type == CopasiOptimizationParameterParamType.RHO: return "Rho" if param_type == CopasiOptimizationParameterParamType.SCALE: return "Scale" if param_type == CopasiOptimizationParameterParamType.SEED: return "Seed" if param_type == CopasiOptimizationParameterParamType.START_TEMPERATURE: return "Start Temperature" if param_type == CopasiOptimizationParameterParamType.TOLERANCE: return "Tolerance" if param_type == CopasiOptimizationParameterParamType.SWARM_SIZE: return "Swarm Size" if param_type == CopasiOptimizationParameterParamType.STD_DEVIATION: return "Std. Deviation" raise Exception(f"unexpected parameter type {param_type}") def _get_copasi_opt_method(vcell_opt_type: CopasiOptimizationMethodOptimizationMethodType) -> str: if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.SRES: return basico.PE.EVOLUTIONARY_STRATEGY_SRES if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.PRAXIS: return basico.PE.PRAXIS if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.NELDER_MEAD: return basico.PE.NELDER_MEAD if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.HOOKE_JEEVES: return basico.PE.HOOKE_JEEVES if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.EVOLUTIONARY_PROGRAM: return basico.PE.EVOLUTIONARY_PROGRAMMING if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.GENETIC_ALGORITHM: return basico.PE.GENETIC_ALGORITHM if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.GENETIC_ALGORITHM_SR: return basico.PE.GENETIC_ALGORITHM_SR if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.LEVENBERG_MARQUARDT: return basico.PE.LEVENBERG_MARQUARDT if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.PARTICLE_SWARM: return basico.PE.PARTICLE_SWARM if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.RANDOM_SEARCH: return basico.PE.RANDOM_SEARCH if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.SIMULATED_ANNEALING: return basico.PE.SIMULATED_ANNEALING if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.STEEPEST_DESCENT: return basico.PE.STEEPEST_DESCENT if vcell_opt_type == CopasiOptimizationMethodOptimizationMethodType.TRUNCATED_NEWTON: return basico.PE.TRUNCATED_NEWTON raise Exception(f"unexpected optimization type {vcell_opt_type}") def _fix_refvar_name(name: str) -> str: if name == 't': return 'Time' return f"Values[{name}]" def get_reference_data(vcell_opt_problem: OptProblem) -> pd.DataFrame: columns = [_fix_refvar_name(ref_var.var_name) for ref_var in vcell_opt_problem.reference_variable] df = pd.DataFrame(vcell_opt_problem.data_set, columns=columns) return df def get_fit_parameters(vcell_opt_problem: OptProblem) -> List[Dict[str, Union[str, float]]]: fit_items: List[Dict[str, Union[str, float]]] = [dict(name=f"Values[{a.name}]", lower=a.min_value, upper=a.max_value) for a in vcell_opt_problem.parameter_description_list] return fit_items def get_progress_report(report_file: Path, max_records: int = 49) -> OptProgressReport: ''' first line in file is names of parameters in order each line in file is as follows (tab separated) 100 0.000233223 ( 3.332 5.433 6.543 ) ''' progress_items: List[OptProgressItem] = [] param_values = [] with open(report_file, "r") as f_reportfile: line_offsets: List[int] = list() # Map from line index -> file position. # line_offsets.append(0) while f_reportfile.readline(): line_offsets.append(f_reportfile.tell()) line_offsets.pop() f_reportfile.seek(0) names_str = f_reportfile.readline() names = json.loads(names_str) N = max_records-1 # -1 to allow for adding last row if not included step = max(1, round(0.5 + (len(line_offsets) / float(N)))) offsets = line_offsets[::step] # N evenly spaced record offsets if offsets[len(offsets)-1] != line_offsets[len(line_offsets)-1]: # add in last record if not already there offsets.append(line_offsets[len(line_offsets)-1]) # seek and read lines for offset in offsets: f_reportfile.seek(offset) line = f_reportfile.readline() tokens = line.split("\t") num_function_evaluations = int(tokens[0]) objective_function = float(tokens[1]) progress_item = OptProgressItem( num_function_evaluations=num_function_evaluations, obj_func_value=objective_function) progress_items.append(progress_item) if tokens is not None: param_values = [float(token) for token in tokens[3:len(tokens) - 1]] best_param_values: Dict[str, float] = {names[i]: param_values[i] for i in range(len(names))} return OptProgressReport(progress_items=progress_items, best_param_values=best_param_values)