Update app.py
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app.py
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#
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import os
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import sys
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import subprocess
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os.system("pip install gradio==5.38.1")
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# --- IMPORTACIONES ---
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import os
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import io
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import tempfile
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import traceback
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import zipfile
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from typing import List, Tuple, Dict, Any, Optional, Union
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from abc import ABC, abstractmethod
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from unittest.mock import MagicMock
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from dataclasses import dataclass
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from enum import Enum
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import json
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from PIL import Image
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import gradio as gr
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import plotly.graph_objects as go
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from plotly.subplots import make_subplots
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import
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import
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import
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import seaborn as sns
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from scipy.integrate import odeint
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from scipy.optimize import curve_fit, differential_evolution
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from sklearn.metrics import mean_squared_error, r2_score
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from docx import Document
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from docx.shared import Inches
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from fpdf import FPDF
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from fpdf.enums import XPos, YPos
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from fastapi import FastAPI
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import uvicorn
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# --- SISTEMA DE INTERNACIONALIZACIÓN ---
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class Language(Enum):
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ES = "Español"
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EN = "English"
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PT = "Português"
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FR = "Français"
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DE = "Deutsch"
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ZH = "中文"
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JA = "日本語"
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TRANSLATIONS = {
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Language.ES: {
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"title": "🔬 Analizador de Cinéticas de Bioprocesos",
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"subtitle": "Análisis avanzado de modelos matemáticos biotecnológicos",
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"welcome": "Bienvenido al Analizador de Cinéticas",
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"upload": "Sube tu archivo Excel (.xlsx)",
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"select_models": "Modelos a Probar",
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"analysis_mode": "Modo de Análisis",
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"analyze": "Analizar y Graficar",
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"results": "Resultados",
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"download": "Descargar",
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"biomass": "Biomasa",
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"substrate": "Sustrato",
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"product": "Producto",
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"time": "Tiempo",
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"parameters": "Parámetros",
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"model_comparison": "Comparación de Modelos",
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"dark_mode": "Modo Oscuro",
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"light_mode": "Modo Claro",
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"language": "Idioma",
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"theory": "Teoría y Modelos",
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"guide": "Guía de Uso",
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"api_docs": "Documentación API"
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},
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Language.EN: {
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"title": "🔬 Bioprocess Kinetics Analyzer",
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"subtitle": "Advanced analysis of biotechnological mathematical models",
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"welcome": "Welcome to the Kinetics Analyzer",
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"upload": "Upload your Excel file (.xlsx)",
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"select_models": "Models to Test",
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"analysis_mode": "Analysis Mode",
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"analyze": "Analyze and Plot",
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"results": "Results",
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"download": "Download",
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"biomass": "Biomass",
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"substrate": "Substrate",
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"product": "Product",
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"time": "Time",
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"parameters": "Parameters",
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"model_comparison": "Model Comparison",
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"dark_mode": "Dark Mode",
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"light_mode": "Light Mode",
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"language": "Language",
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"theory": "Theory and Models",
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"guide": "User Guide",
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"api_docs": "API Documentation"
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},
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}
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# --- CONSTANTES MEJORADAS ---
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C_TIME = 'tiempo'
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C_BIOMASS = 'biomass'
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C_SUBSTRATE = 'substrate'
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C_PRODUCT = 'product'
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C_OXYGEN = 'oxygen'
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C_CO2 = 'co2'
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C_PH = 'ph'
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COMPONENTS = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT]
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# --- SISTEMA DE TEMAS ---
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THEMES = {
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"light": gr.themes.Soft(
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primary_hue="blue",
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secondary_hue="sky",
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neutral_hue="gray",
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font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"]
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),
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"dark": gr.themes.Base(
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primary_hue="blue",
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secondary_hue="cyan",
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neutral_hue="slate",
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font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"]
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).set(
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body_background_fill="*neutral_950",
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body_background_fill_dark="*neutral_950",
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button_primary_background_fill="*primary_600",
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button_primary_background_fill_hover="*primary_700",
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)
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}
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# --- MODELOS CINÉTICOS COMPLETOS ---
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class KineticModel(ABC):
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def __init__(self, name: str, display_name: str, param_names: List[str],
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description: str = "", equation: str = "", reference: str = ""):
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self.name = name
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self.display_name = display_name
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self.param_names = param_names
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self.num_params = len(param_names)
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self.description = description
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self.equation = equation
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self.reference = reference
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@abstractmethod
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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pass
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def diff_function(self, X: float, t: float, params: List[float]) -> float:
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return 0.0
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@abstractmethod
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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pass
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@abstractmethod
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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pass
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# Modelo Logístico
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class LogisticModel(KineticModel):
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def __init__(self):
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super().__init__(
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"logistic",
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"Logístico",
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["X0", "Xm", "μm"],
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"Modelo de crecimiento logístico clásico para poblaciones limitadas",
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r"X(t) = \frac{X_0 X_m e^{\mu_m t}}{X_m - X_0 + X_0 e^{\mu_m t}}",
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"Verhulst (1838)"
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)
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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X0, Xm, um = params
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if Xm <= 0 or X0 <= 0 or Xm < X0:
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return np.full_like(t, np.nan)
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exp_arg = np.clip(um * t, -700, 700)
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term_exp = np.exp(exp_arg)
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denominator = Xm - X0 + X0 * term_exp
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denominator = np.where(denominator == 0, 1e-9, denominator)
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return (X0 * term_exp * Xm) / denominator
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def diff_function(self, X: float, t: float, params: List[float]) -> float:
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_, Xm, um = params
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return um * X * (1 - X / Xm) if Xm > 0 else 0.0
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [
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biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3,
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max(biomass) if len(biomass) > 0 else 1.0,
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0.1
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]
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0
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return ([1e-9, initial_biomass, 1e-9], [max_biomass * 1.2, max_biomass * 5, np.inf])
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# Modelo Gompertz
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class GompertzModel(KineticModel):
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def __init__(self):
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super().__init__(
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"gompertz",
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"Gompertz",
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["Xm", "μm", "λ"],
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"Modelo de crecimiento asimétrico con fase lag",
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r"X(t) = X_m \exp\left(-\exp\left(\frac{\mu_m e}{X_m}(\lambda-t)+1\right)\right)",
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"Gompertz (1825)"
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)
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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Xm, um, lag = params
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if Xm <= 0 or um <= 0:
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return np.full_like(t, np.nan)
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exp_term = (um * np.e / Xm) * (lag - t) + 1
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exp_term_clipped = np.clip(exp_term, -700, 700)
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return Xm * np.exp(-np.exp(exp_term_clipped))
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def diff_function(self, X: float, t: float, params: List[float]) -> float:
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Xm, um, lag = params
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k_val = um * np.e / Xm
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u_val = k_val * (lag - t) + 1
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u_val_clipped = np.clip(u_val, -np.inf, 700)
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return X * k_val * np.exp(u_val_clipped) if Xm > 0 and X > 0 else 0.0
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [
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max(biomass) if len(biomass) > 0 else 1.0,
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0.1,
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time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0
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]
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0
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return ([max(1e-9, initial_biomass), 1e-9, 0], [max_biomass * 5, np.inf, max(time) if len(time) > 0 else 1])
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# Modelo Moser
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class MoserModel(KineticModel):
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def __init__(self):
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super().__init__(
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"moser",
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"Moser",
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["Xm", "μm", "Ks"],
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"Modelo exponencial simple de Moser",
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r"X(t) = X_m (1 - e^{-\mu_m (t - K_s)})",
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"Moser (1958)"
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)
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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Xm, um, Ks = params
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return Xm * (1 - np.exp(-um * (t - Ks))) if Xm > 0 and um > 0 else np.full_like(t, np.nan)
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def diff_function(self, X: float, t: float, params: List[float]) -> float:
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Xm, um, _ = params
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return um * (Xm - X) if Xm > 0 else 0.0
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [max(biomass) if len(biomass) > 0 else 1.0, 0.1, 0]
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0
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return ([max(1e-9, initial_biomass), 1e-9, -np.inf], [max_biomass * 5, np.inf, np.inf])
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# Modelo Baranyi
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class BaranyiModel(KineticModel):
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def __init__(self):
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super().__init__(
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"baranyi",
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"Baranyi",
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["X0", "Xm", "μm", "λ"],
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"Modelo de Baranyi con fase lag explícita",
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r"X(t) = X_m / [1 + ((X_m/X_0) - 1) \exp(-\mu_m A(t))]",
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"Baranyi & Roberts (1994)"
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)
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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X0, Xm, um, lag = params
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if X0 <= 0 or Xm <= X0 or um <= 0 or lag < 0:
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return np.full_like(t, np.nan)
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A_t = t + (1 / um) * np.log(np.exp(-um * t) + np.exp(-um * lag) - np.exp(-um * (t + lag)))
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exp_um_At = np.exp(np.clip(um * A_t, -700, 700))
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numerator = Xm
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denominator = 1 + ((Xm / X0) - 1) * (1 / exp_um_At)
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return numerator / np.where(denominator == 0, 1e-9, denominator)
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [
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biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3,
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max(biomass) if len(biomass) > 0 else 1.0,
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0.1,
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time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0.0
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]
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9
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max_biomass = max(biomass) if len(biomass) > 0 else 1.0
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return ([1e-9, max(1e-9, initial_biomass), 1e-9, 0], [max_biomass * 1.2, max_biomass * 10, np.inf, max(time) if len(time) > 0 else 1])
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#
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def __init__(self):
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super().__init__(
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"monod",
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"Monod",
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["μmax", "Ks", "Y", "m"],
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"Modelo de Monod con mantenimiento celular",
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r"\mu = \frac{\mu_{max} \cdot S}{K_s + S} - m",
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"Monod (1949)"
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)
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def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
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# Implementación simplificada para ajuste
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μmax, Ks, Y, m = params
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# Este es un modelo más complejo que requiere integración numérica
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return np.full_like(t, np.nan) # Se usa solo con EDO
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def diff_function(self, X: float, t: float, params: List[float]) -> float:
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μmax, Ks, Y, m = params
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S = 10.0 # Valor placeholder, necesita integrarse con sustrato
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μ = (μmax * S / (Ks + S)) - m
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return μ * X
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [0.5, 0.1, 0.5, 0.01]
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def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
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return ([0.01, 0.001, 0.1, 0.0], [2.0, 5.0, 1.0, 0.1])
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#
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class
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def __init__(self):
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S = 10.0 # Placeholder
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μ = (μmax * S / (Ksx * X + S)) - m
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return μ * X
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def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
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return [0.5, 0.5, 0.5, 0.01]
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| 351 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 352 |
-
return ([0.01, 0.01, 0.1, 0.0], [2.0, 10.0, 1.0, 0.1])
|
| 353 |
-
|
| 354 |
-
# Modelo Andrews
|
| 355 |
-
class AndrewsModel(KineticModel):
|
| 356 |
-
def __init__(self):
|
| 357 |
-
super().__init__(
|
| 358 |
-
"andrews",
|
| 359 |
-
"Andrews (Haldane)",
|
| 360 |
-
["μmax", "Ks", "Ki", "Y", "m"],
|
| 361 |
-
"Modelo de inhibición por sustrato",
|
| 362 |
-
r"\mu = \frac{\mu_{max} \cdot S}{K_s + S + \frac{S^2}{K_i}} - m",
|
| 363 |
-
"Andrews (1968)"
|
| 364 |
-
)
|
| 365 |
-
|
| 366 |
-
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 367 |
-
return np.full_like(t, np.nan)
|
| 368 |
-
|
| 369 |
-
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 370 |
-
μmax, Ks, Ki, Y, m = params
|
| 371 |
-
S = 10.0 # Placeholder
|
| 372 |
-
μ = (μmax * S / (Ks + S + S**2/Ki)) - m
|
| 373 |
-
return μ * X
|
| 374 |
-
|
| 375 |
-
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 376 |
-
return [0.5, 0.1, 50.0, 0.5, 0.01]
|
| 377 |
-
|
| 378 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 379 |
-
return ([0.01, 0.001, 1.0, 0.1, 0.0], [2.0, 5.0, 200.0, 1.0, 0.1])
|
| 380 |
-
|
| 381 |
-
# Modelo Tessier
|
| 382 |
-
class TessierModel(KineticModel):
|
| 383 |
-
def __init__(self):
|
| 384 |
-
super().__init__(
|
| 385 |
-
"tessier",
|
| 386 |
-
"Tessier",
|
| 387 |
-
["μmax", "Ks", "X0"],
|
| 388 |
-
"Modelo exponencial de Tessier",
|
| 389 |
-
r"\mu = \mu_{max} \cdot (1 - e^{-S/K_s})",
|
| 390 |
-
"Tessier (1942)"
|
| 391 |
-
)
|
| 392 |
-
|
| 393 |
-
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 394 |
-
μmax, Ks, X0 = params
|
| 395 |
-
# Implementación simplificada
|
| 396 |
-
return X0 * np.exp(μmax * t * 0.5) # Aproximación
|
| 397 |
-
|
| 398 |
-
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 399 |
-
μmax, Ks, X0 = params
|
| 400 |
-
return μmax * X * 0.5 # Simplificado
|
| 401 |
-
|
| 402 |
-
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 403 |
-
return [0.5, 1.0, biomass[0] if len(biomass) > 0 else 0.1]
|
| 404 |
-
|
| 405 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 406 |
-
return ([0.01, 0.1, 1e-9], [2.0, 10.0, 1.0])
|
| 407 |
-
|
| 408 |
-
# Modelo Richards
|
| 409 |
-
class RichardsModel(KineticModel):
|
| 410 |
-
def __init__(self):
|
| 411 |
-
super().__init__(
|
| 412 |
-
"richards",
|
| 413 |
-
"Richards",
|
| 414 |
-
["A", "μm", "λ", "ν", "X0"],
|
| 415 |
-
"Modelo generalizado de Richards",
|
| 416 |
-
r"X(t) = A \cdot [1 + \nu \cdot e^{-\mu_m(t-\lambda)}]^{-1/\nu}",
|
| 417 |
-
"Richards (1959)"
|
| 418 |
-
)
|
| 419 |
-
|
| 420 |
-
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 421 |
-
A, μm, λ, ν, X0 = params
|
| 422 |
-
if A <= 0 or μm <= 0 or ν <= 0:
|
| 423 |
-
return np.full_like(t, np.nan)
|
| 424 |
-
exp_term = np.exp(-μm * (t - λ))
|
| 425 |
-
return A * (1 + ν * exp_term) ** (-1/ν)
|
| 426 |
-
|
| 427 |
-
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 428 |
-
return [
|
| 429 |
-
max(biomass) if len(biomass) > 0 else 1.0,
|
| 430 |
-
0.5,
|
| 431 |
-
time[len(time)//4] if len(time) > 0 else 1.0,
|
| 432 |
-
1.0,
|
| 433 |
-
biomass[0] if len(biomass) > 0 else 0.1
|
| 434 |
-
]
|
| 435 |
-
|
| 436 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 437 |
-
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 438 |
-
max_time = max(time) if len(time) > 0 else 100.0
|
| 439 |
-
return (
|
| 440 |
-
[0.1, 0.01, 0.0, 0.1, 1e-9],
|
| 441 |
-
[max_biomass * 2, 5.0, max_time, 10.0, max_biomass]
|
| 442 |
-
)
|
| 443 |
-
|
| 444 |
-
# Modelo Stannard
|
| 445 |
-
class StannardModel(KineticModel):
|
| 446 |
-
def __init__(self):
|
| 447 |
-
super().__init__(
|
| 448 |
-
"stannard",
|
| 449 |
-
"Stannard",
|
| 450 |
-
["Xm", "μm", "λ", "α"],
|
| 451 |
-
"Modelo de Stannard modificado",
|
| 452 |
-
r"X(t) = X_m \cdot [1 - e^{-\mu_m(t-\lambda)^\alpha}]",
|
| 453 |
-
"Stannard et al. (1985)"
|
| 454 |
-
)
|
| 455 |
-
|
| 456 |
-
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 457 |
-
Xm, μm, λ, α = params
|
| 458 |
-
if Xm <= 0 or μm <= 0 or α <= 0:
|
| 459 |
return np.full_like(t, np.nan)
|
| 460 |
-
t_shifted = np.maximum(t - λ, 0)
|
| 461 |
-
return Xm * (1 - np.exp(-μm * t_shifted ** α))
|
| 462 |
-
|
| 463 |
-
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 464 |
-
return [
|
| 465 |
-
max(biomass) if len(biomass) > 0 else 1.0,
|
| 466 |
-
0.5,
|
| 467 |
-
0.0,
|
| 468 |
-
1.0
|
| 469 |
-
]
|
| 470 |
-
|
| 471 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 472 |
-
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 473 |
-
max_time = max(time) if len(time) > 0 else 100.0
|
| 474 |
-
return ([0.1, 0.01, -max_time/10, 0.1], [max_biomass * 2, 5.0, max_time/2, 3.0])
|
| 475 |
|
| 476 |
-
|
| 477 |
-
class HuangModel(KineticModel):
|
| 478 |
def __init__(self):
|
| 479 |
-
|
| 480 |
-
|
| 481 |
-
|
| 482 |
-
|
| 483 |
-
|
| 484 |
-
|
| 485 |
-
|
| 486 |
-
|
| 487 |
-
|
| 488 |
-
|
| 489 |
-
|
| 490 |
-
|
| 491 |
return np.full_like(t, np.nan)
|
| 492 |
-
return Xm / (1 + np.exp(-μm * (t - λ - m/n)))
|
| 493 |
-
|
| 494 |
-
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 495 |
-
return [
|
| 496 |
-
max(biomass) if len(biomass) > 0 else 1.0,
|
| 497 |
-
0.5,
|
| 498 |
-
time[len(time)//4] if len(time) > 0 else 1.0,
|
| 499 |
-
1.0,
|
| 500 |
-
0.5
|
| 501 |
-
]
|
| 502 |
-
|
| 503 |
-
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 504 |
-
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 505 |
-
max_time = max(time) if len(time) > 0 else 100.0
|
| 506 |
-
return (
|
| 507 |
-
[0.1, 0.01, 0.0, 0.1, 0.0],
|
| 508 |
-
[max_biomass * 2, 5.0, max_time/2, 10.0, 5.0]
|
| 509 |
-
)
|
| 510 |
|
| 511 |
-
#
|
| 512 |
-
|
| 513 |
-
|
| 514 |
-
|
| 515 |
-
GompertzModel(),
|
| 516 |
-
MoserModel(),
|
| 517 |
-
BaranyiModel(),
|
| 518 |
-
MonodModel(),
|
| 519 |
-
ContoisModel(),
|
| 520 |
-
AndrewsModel(),
|
| 521 |
-
TessierModel(),
|
| 522 |
-
RichardsModel(),
|
| 523 |
-
StannardModel(),
|
| 524 |
-
HuangModel()
|
| 525 |
-
]
|
| 526 |
}
|
| 527 |
|
| 528 |
-
# ---
|
| 529 |
-
|
| 530 |
-
|
| 531 |
-
|
| 532 |
-
|
| 533 |
-
|
| 534 |
-
|
| 535 |
-
|
| 536 |
-
|
| 537 |
-
|
| 538 |
-
|
| 539 |
-
|
| 540 |
-
|
| 541 |
-
self.data_time: Optional[np.ndarray] = None
|
| 542 |
-
self.data_means: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS}
|
| 543 |
-
self.data_stds: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS}
|
| 544 |
-
|
| 545 |
-
def _get_biomass_at_t(self, t: np.ndarray, p: List[float]) -> np.ndarray:
|
| 546 |
-
return self.model.model_function(t, *p)
|
| 547 |
-
|
| 548 |
-
def _get_initial_biomass(self, p: List[float]) -> float:
|
| 549 |
-
if not p: return 0.0
|
| 550 |
-
if any(k in self.model.param_names for k in ["Xo", "X0"]):
|
| 551 |
-
try:
|
| 552 |
-
idx = self.model.param_names.index("Xo") if "Xo" in self.model.param_names else self.model.param_names.index("X0")
|
| 553 |
-
return p[idx]
|
| 554 |
-
except (ValueError, IndexError): pass
|
| 555 |
-
return float(self.model.model_function(np.array([0]), *p)[0])
|
| 556 |
-
|
| 557 |
-
def _calc_integral(self, t: np.ndarray, p: List[float]) -> Tuple[np.ndarray, np.ndarray]:
|
| 558 |
-
X_t = self._get_biomass_at_t(t, p)
|
| 559 |
-
if np.any(np.isnan(X_t)): return np.full_like(t, np.nan), np.full_like(t, np.nan)
|
| 560 |
-
integral_X = np.zeros_like(X_t)
|
| 561 |
-
if len(t) > 1:
|
| 562 |
-
dt = np.diff(t, prepend=t[0] - (t[1] - t[0] if len(t) > 1 else 1))
|
| 563 |
-
integral_X = np.cumsum(X_t * dt)
|
| 564 |
-
return integral_X, X_t
|
| 565 |
-
|
| 566 |
-
def substrate(self, t: np.ndarray, so: float, p_c: float, q: float, bio_p: List[float]) -> np.ndarray:
|
| 567 |
-
integral, X_t = self._calc_integral(t, bio_p)
|
| 568 |
-
X0 = self._get_initial_biomass(bio_p)
|
| 569 |
-
return so - p_c * (X_t - X0) - q * integral
|
| 570 |
-
|
| 571 |
-
def product(self, t: np.ndarray, po: float, alpha: float, beta: float, bio_p: List[float]) -> np.ndarray:
|
| 572 |
-
integral, X_t = self._calc_integral(t, bio_p)
|
| 573 |
-
X0 = self._get_initial_biomass(bio_p)
|
| 574 |
-
return po + alpha * (X_t - X0) + beta * integral
|
| 575 |
-
|
| 576 |
-
def process_data_from_df(self, df: pd.DataFrame) -> None:
|
| 577 |
-
try:
|
| 578 |
-
time_col = [c for c in df.columns if c[1].strip().lower() == C_TIME][0]
|
| 579 |
-
self.data_time = df[time_col].dropna().to_numpy()
|
| 580 |
-
min_len = len(self.data_time)
|
| 581 |
-
|
| 582 |
-
def extract(name: str) -> Tuple[np.ndarray, np.ndarray]:
|
| 583 |
-
cols = [c for c in df.columns if c[1].strip().lower() == name.lower()]
|
| 584 |
-
if not cols: return np.array([]), np.array([])
|
| 585 |
-
reps = [df[c].dropna().values[:min_len] for c in cols]
|
| 586 |
-
reps = [r for r in reps if len(r) == min_len]
|
| 587 |
-
if not reps: return np.array([]), np.array([])
|
| 588 |
-
arr = np.array(reps)
|
| 589 |
-
mean = np.mean(arr, axis=0)
|
| 590 |
-
std = np.std(arr, axis=0, ddof=1) if arr.shape[0] > 1 else np.zeros_like(mean)
|
| 591 |
-
return mean, std
|
| 592 |
-
|
| 593 |
-
self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS] = extract('Biomasa')
|
| 594 |
-
self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE] = extract('Sustrato')
|
| 595 |
-
self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT] = extract('Producto')
|
| 596 |
-
except (IndexError, KeyError) as e:
|
| 597 |
-
raise ValueError(f"Estructura de DataFrame inválida. Error: {e}")
|
| 598 |
|
| 599 |
-
|
| 600 |
-
|
| 601 |
-
"""Calcula métricas adicionales de bondad de ajuste"""
|
| 602 |
-
n = len(y_true)
|
| 603 |
-
residuals = y_true - y_pred
|
| 604 |
-
ss_res = np.sum(residuals**2)
|
| 605 |
-
ss_tot = np.sum((y_true - np.mean(y_true))**2)
|
| 606 |
|
| 607 |
-
|
| 608 |
-
|
| 609 |
-
|
|
|
|
| 610 |
|
| 611 |
-
# AIC y BIC
|
| 612 |
-
if n > n_params + 1:
|
| 613 |
-
aic = n * np.log(ss_res/n) + 2 * n_params
|
| 614 |
-
bic = n * np.log(ss_res/n) + n_params * np.log(n)
|
| 615 |
-
else:
|
| 616 |
-
aic = bic = np.inf
|
| 617 |
-
|
| 618 |
return {
|
|
|
|
|
|
|
| 619 |
'r2': r2,
|
| 620 |
'rmse': rmse,
|
| 621 |
-
'
|
| 622 |
-
'aic': aic,
|
| 623 |
-
'bic': bic
|
| 624 |
}
|
| 625 |
-
|
| 626 |
-
|
| 627 |
-
|
| 628 |
-
|
| 629 |
-
|
| 630 |
-
|
| 631 |
-
|
| 632 |
-
|
| 633 |
-
return np.sum((data - pred)**2)
|
| 634 |
-
except:
|
| 635 |
-
return 1e10
|
| 636 |
-
|
| 637 |
-
result = differential_evolution(objective, bounds=list(zip(*bounds)),
|
| 638 |
-
maxiter=1000, seed=42)
|
| 639 |
-
if result.success:
|
| 640 |
-
popt = result.x
|
| 641 |
-
pred = func(t, *popt, *args)
|
| 642 |
-
metrics = self._calculate_metrics(data, pred, len(popt))
|
| 643 |
-
return list(popt), metrics
|
| 644 |
-
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan,
|
| 645 |
-
'aic': np.nan, 'bic': np.nan}
|
| 646 |
-
|
| 647 |
-
def _fit_component(self, func, t, data, p0, bounds, sigma=None, *args):
|
| 648 |
-
try:
|
| 649 |
-
if self.use_differential_evolution:
|
| 650 |
-
return self._fit_component_de(func, t, data, bounds, *args)
|
| 651 |
-
|
| 652 |
-
if sigma is not None:
|
| 653 |
-
sigma = np.where(sigma == 0, 1e-9, sigma)
|
| 654 |
-
|
| 655 |
-
popt, _ = curve_fit(func, t, data, p0, bounds=bounds,
|
| 656 |
-
maxfev=self.maxfev, ftol=1e-9, xtol=1e-9,
|
| 657 |
-
sigma=sigma, absolute_sigma=bool(sigma is not None))
|
| 658 |
-
|
| 659 |
-
pred = func(t, *popt, *args)
|
| 660 |
-
if np.any(np.isnan(pred)):
|
| 661 |
-
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan,
|
| 662 |
-
'aic': np.nan, 'bic': np.nan}
|
| 663 |
-
|
| 664 |
-
metrics = self._calculate_metrics(data, pred, len(popt))
|
| 665 |
-
return list(popt), metrics
|
| 666 |
-
|
| 667 |
-
except (RuntimeError, ValueError):
|
| 668 |
-
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan,
|
| 669 |
-
'aic': np.nan, 'bic': np.nan}
|
| 670 |
-
|
| 671 |
-
def fit_all_models(self) -> None:
|
| 672 |
-
t, bio_m, bio_s = self.data_time, self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS]
|
| 673 |
-
if t is None or bio_m is None or len(bio_m) == 0: return
|
| 674 |
-
popt_bio = self._fit_biomass_model(t, bio_m, bio_s)
|
| 675 |
-
if popt_bio:
|
| 676 |
-
bio_p = list(self.params[C_BIOMASS].values())
|
| 677 |
-
if self.data_means[C_SUBSTRATE] is not None and len(self.data_means[C_SUBSTRATE]) > 0:
|
| 678 |
-
self._fit_substrate_model(t, self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE], bio_p)
|
| 679 |
-
if self.data_means[C_PRODUCT] is not None and len(self.data_means[C_PRODUCT]) > 0:
|
| 680 |
-
self._fit_product_model(t, self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT], bio_p)
|
| 681 |
-
|
| 682 |
-
def _fit_biomass_model(self, t, data, std):
|
| 683 |
-
p0, bounds = self.model.get_initial_params(t, data), self.model.get_param_bounds(t, data)
|
| 684 |
-
popt, metrics = self._fit_component(self.model.model_function, t, data, p0, bounds, std)
|
| 685 |
-
if popt:
|
| 686 |
-
self.params[C_BIOMASS] = dict(zip(self.model.param_names, popt))
|
| 687 |
-
self.r2[C_BIOMASS] = metrics['r2']
|
| 688 |
-
self.rmse[C_BIOMASS] = metrics['rmse']
|
| 689 |
-
self.mae[C_BIOMASS] = metrics['mae']
|
| 690 |
-
self.aic[C_BIOMASS] = metrics['aic']
|
| 691 |
-
self.bic[C_BIOMASS] = metrics['bic']
|
| 692 |
-
return popt
|
| 693 |
-
|
| 694 |
-
def _fit_substrate_model(self, t, data, std, bio_p):
|
| 695 |
-
p0, b = [data[0], 0.1, 0.01], ([0, -np.inf, -np.inf], [np.inf, np.inf, np.inf])
|
| 696 |
-
popt, metrics = self._fit_component(lambda t, so, p, q: self.substrate(t, so, p, q, bio_p), t, data, p0, b, std)
|
| 697 |
-
if popt:
|
| 698 |
-
self.params[C_SUBSTRATE] = {'So': popt[0], 'p': popt[1], 'q': popt[2]}
|
| 699 |
-
self.r2[C_SUBSTRATE] = metrics['r2']
|
| 700 |
-
self.rmse[C_SUBSTRATE] = metrics['rmse']
|
| 701 |
-
self.mae[C_SUBSTRATE] = metrics['mae']
|
| 702 |
-
self.aic[C_SUBSTRATE] = metrics['aic']
|
| 703 |
-
self.bic[C_SUBSTRATE] = metrics['bic']
|
| 704 |
-
|
| 705 |
-
def _fit_product_model(self, t, data, std, bio_p):
|
| 706 |
-
p0, b = [data[0] if len(data)>0 else 0, 0.1, 0.01], ([0, -np.inf, -np.inf], [np.inf, np.inf, np.inf])
|
| 707 |
-
popt, metrics = self._fit_component(lambda t, po, a, b: self.product(t, po, a, b, bio_p), t, data, p0, b, std)
|
| 708 |
-
if popt:
|
| 709 |
-
self.params[C_PRODUCT] = {'Po': popt[0], 'alpha': popt[1], 'beta': popt[2]}
|
| 710 |
-
self.r2[C_PRODUCT] = metrics['r2']
|
| 711 |
-
self.rmse[C_PRODUCT] = metrics['rmse']
|
| 712 |
-
self.mae[C_PRODUCT] = metrics['mae']
|
| 713 |
-
self.aic[C_PRODUCT] = metrics['aic']
|
| 714 |
-
self.bic[C_PRODUCT] = metrics['bic']
|
| 715 |
-
|
| 716 |
-
def system_ode(self, y, t, bio_p, sub_p, prod_p):
|
| 717 |
-
X, _, _ = y
|
| 718 |
-
dXdt = self.model.diff_function(X, t, bio_p)
|
| 719 |
-
return [dXdt, -sub_p.get('p',0)*dXdt - sub_p.get('q',0)*X, prod_p.get('alpha',0)*dXdt + prod_p.get('beta',0)*X]
|
| 720 |
-
|
| 721 |
-
def solve_odes(self, t_fine):
|
| 722 |
-
p = self.params
|
| 723 |
-
bio_d, sub_d, prod_d = p[C_BIOMASS], p[C_SUBSTRATE], p[C_PRODUCT]
|
| 724 |
-
if not bio_d: return None, None, None
|
| 725 |
-
try:
|
| 726 |
-
bio_p = list(bio_d.values())
|
| 727 |
-
y0 = [self._get_initial_biomass(bio_p), sub_d.get('So',0), prod_d.get('Po',0)]
|
| 728 |
-
sol = odeint(self.system_ode, y0, t_fine, args=(bio_p, sub_d, prod_d))
|
| 729 |
-
return sol[:, 0], sol[:, 1], sol[:, 2]
|
| 730 |
-
except:
|
| 731 |
-
return None, None, None
|
| 732 |
-
|
| 733 |
-
def _generate_fine_time_grid(self, t_exp):
|
| 734 |
-
return np.linspace(min(t_exp), max(t_exp), 500) if t_exp is not None and len(t_exp) > 1 else np.array([])
|
| 735 |
-
|
| 736 |
-
def get_model_curves_for_plot(self, t_fine, use_diff):
|
| 737 |
-
if use_diff and self.model.diff_function(1, 1, [1]*self.model.num_params) != 0:
|
| 738 |
-
return self.solve_odes(t_fine)
|
| 739 |
-
X, S, P = None, None, None
|
| 740 |
-
if self.params[C_BIOMASS]:
|
| 741 |
-
bio_p = list(self.params[C_BIOMASS].values())
|
| 742 |
-
X = self.model.model_function(t_fine, *bio_p)
|
| 743 |
-
if self.params[C_SUBSTRATE]:
|
| 744 |
-
S = self.substrate(t_fine, *list(self.params[C_SUBSTRATE].values()), bio_p)
|
| 745 |
-
if self.params[C_PRODUCT]:
|
| 746 |
-
P = self.product(t_fine, *list(self.params[C_PRODUCT].values()), bio_p)
|
| 747 |
-
return X, S, P
|
| 748 |
-
|
| 749 |
-
# --- FUNCIONES AUXILIARES ---
|
| 750 |
-
|
| 751 |
-
def format_number(value: Any, decimals: int) -> str:
|
| 752 |
-
"""Formatea un número para su visualización"""
|
| 753 |
-
if not isinstance(value, (int, float, np.number)) or pd.isna(value):
|
| 754 |
-
return "" if pd.isna(value) else str(value)
|
| 755 |
-
|
| 756 |
-
decimals = int(decimals)
|
| 757 |
-
|
| 758 |
-
if decimals == 0:
|
| 759 |
-
if 0 < abs(value) < 1:
|
| 760 |
-
return f"{value:.2e}"
|
| 761 |
-
else:
|
| 762 |
-
return str(int(round(value, 0)))
|
| 763 |
-
|
| 764 |
-
return str(round(value, decimals))
|
| 765 |
-
|
| 766 |
-
# --- FUNCIONES DE PLOTEO MEJORADAS CON PLOTLY ---
|
| 767 |
-
|
| 768 |
-
def create_interactive_plot(plot_config: Dict, models_results: List[Dict],
|
| 769 |
-
selected_component: str = "all") -> go.Figure:
|
| 770 |
-
"""Crea un gráfico interactivo mejorado con Plotly"""
|
| 771 |
-
time_exp = plot_config['time_exp']
|
| 772 |
-
time_fine = np.linspace(min(time_exp), max(time_exp), 500)
|
| 773 |
-
|
| 774 |
-
# Configuración de subplots si se muestran todos los componentes
|
| 775 |
-
if selected_component == "all":
|
| 776 |
-
fig = make_subplots(
|
| 777 |
-
rows=3, cols=1,
|
| 778 |
-
subplot_titles=('Biomasa', 'Sustrato', 'Producto'),
|
| 779 |
-
vertical_spacing=0.08,
|
| 780 |
-
shared_xaxes=True
|
| 781 |
-
)
|
| 782 |
-
components_to_plot = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT]
|
| 783 |
-
rows = [1, 2, 3]
|
| 784 |
-
else:
|
| 785 |
-
fig = go.Figure()
|
| 786 |
-
components_to_plot = [selected_component]
|
| 787 |
-
rows = [None]
|
| 788 |
-
|
| 789 |
-
# Colores para diferentes modelos
|
| 790 |
-
colors = ['#1f77b4', '#ff7f0e', '#2ca02c', '#d62728', '#9467bd',
|
| 791 |
-
'#8c564b', '#e377c2', '#7f7f7f', '#bcbd22', '#17becf']
|
| 792 |
-
|
| 793 |
-
# Agregar datos experimentales
|
| 794 |
-
for comp, row in zip(components_to_plot, rows):
|
| 795 |
-
data_exp = plot_config.get(f'{comp}_exp')
|
| 796 |
-
data_std = plot_config.get(f'{comp}_std')
|
| 797 |
-
|
| 798 |
-
if data_exp is not None:
|
| 799 |
-
error_y = dict(
|
| 800 |
-
type='data',
|
| 801 |
-
array=data_std,
|
| 802 |
-
visible=True
|
| 803 |
-
) if data_std is not None and np.any(data_std > 0) else None
|
| 804 |
-
|
| 805 |
-
trace = go.Scatter(
|
| 806 |
-
x=time_exp,
|
| 807 |
-
y=data_exp,
|
| 808 |
-
mode='markers',
|
| 809 |
-
name=f'{comp.capitalize()} (Experimental)',
|
| 810 |
-
marker=dict(size=10, symbol='circle'),
|
| 811 |
-
error_y=error_y,
|
| 812 |
-
legendgroup=comp,
|
| 813 |
-
showlegend=True
|
| 814 |
-
)
|
| 815 |
-
|
| 816 |
-
if selected_component == "all":
|
| 817 |
-
fig.add_trace(trace, row=row, col=1)
|
| 818 |
-
else:
|
| 819 |
-
fig.add_trace(trace)
|
| 820 |
-
|
| 821 |
-
# Agregar curvas de modelos
|
| 822 |
-
for i, res in enumerate(models_results):
|
| 823 |
-
color = colors[i % len(colors)]
|
| 824 |
-
model_name = AVAILABLE_MODELS[res["name"]].display_name
|
| 825 |
-
|
| 826 |
-
for comp, row, key in zip(components_to_plot, rows, ['X', 'S', 'P']):
|
| 827 |
-
if res.get(key) is not None:
|
| 828 |
-
trace = go.Scatter(
|
| 829 |
-
x=time_fine,
|
| 830 |
-
y=res[key],
|
| 831 |
-
mode='lines',
|
| 832 |
-
name=f'{model_name} - {comp.capitalize()}',
|
| 833 |
-
line=dict(color=color, width=2),
|
| 834 |
-
legendgroup=f'{res["name"]}_{comp}',
|
| 835 |
-
showlegend=True
|
| 836 |
-
)
|
| 837 |
-
|
| 838 |
-
if selected_component == "all":
|
| 839 |
-
fig.add_trace(trace, row=row, col=1)
|
| 840 |
-
else:
|
| 841 |
-
fig.add_trace(trace)
|
| 842 |
-
|
| 843 |
-
# Actualizar diseño
|
| 844 |
-
theme = plot_config.get('theme', 'light')
|
| 845 |
-
template = "plotly_white" if theme == 'light' else "plotly_dark"
|
| 846 |
-
|
| 847 |
-
fig.update_layout(
|
| 848 |
-
title=f"Análisis de Cinéticas: {plot_config.get('exp_name', '')}",
|
| 849 |
-
template=template,
|
| 850 |
-
hovermode='x unified',
|
| 851 |
-
legend=dict(
|
| 852 |
-
orientation="v",
|
| 853 |
-
yanchor="middle",
|
| 854 |
-
y=0.5,
|
| 855 |
-
xanchor="left",
|
| 856 |
-
x=1.02
|
| 857 |
-
),
|
| 858 |
-
margin=dict(l=80, r=250, t=100, b=80)
|
| 859 |
-
)
|
| 860 |
-
|
| 861 |
-
# Actualizar ejes
|
| 862 |
-
if selected_component == "all":
|
| 863 |
-
fig.update_xaxes(title_text="Tiempo", row=3, col=1)
|
| 864 |
-
fig.update_yaxes(title_text="Biomasa (g/L)", row=1, col=1)
|
| 865 |
-
fig.update_yaxes(title_text="Sustrato (g/L)", row=2, col=1)
|
| 866 |
-
fig.update_yaxes(title_text="Producto (g/L)", row=3, col=1)
|
| 867 |
-
else:
|
| 868 |
-
fig.update_xaxes(title_text="Tiempo")
|
| 869 |
-
labels = {
|
| 870 |
-
C_BIOMASS: "Biomasa (g/L)",
|
| 871 |
-
C_SUBSTRATE: "Sustrato (g/L)",
|
| 872 |
-
C_PRODUCT: "Producto (g/L)"
|
| 873 |
}
|
| 874 |
-
fig.update_yaxes(title_text=labels.get(selected_component, "Valor"))
|
| 875 |
-
|
| 876 |
-
# Agregar botones para cambiar entre modos de visualización
|
| 877 |
-
fig.update_layout(
|
| 878 |
-
updatemenus=[
|
| 879 |
-
dict(
|
| 880 |
-
type="dropdown",
|
| 881 |
-
showactive=True,
|
| 882 |
-
buttons=[
|
| 883 |
-
dict(label="Todos los componentes",
|
| 884 |
-
method="update",
|
| 885 |
-
args=[{"visible": [True] * len(fig.data)}]),
|
| 886 |
-
dict(label="Solo Biomasa",
|
| 887 |
-
method="update",
|
| 888 |
-
args=[{"visible": [i < len(fig.data)//3 for i in range(len(fig.data))]}]),
|
| 889 |
-
dict(label="Solo Sustrato",
|
| 890 |
-
method="update",
|
| 891 |
-
args=[{"visible": [len(fig.data)//3 <= i < 2*len(fig.data)//3 for i in range(len(fig.data))]}]),
|
| 892 |
-
dict(label="Solo Producto",
|
| 893 |
-
method="update",
|
| 894 |
-
args=[{"visible": [i >= 2*len(fig.data)//3 for i in range(len(fig.data))]}]),
|
| 895 |
-
],
|
| 896 |
-
x=0.1,
|
| 897 |
-
y=1.15,
|
| 898 |
-
xanchor="left",
|
| 899 |
-
yanchor="top"
|
| 900 |
-
)
|
| 901 |
-
]
|
| 902 |
-
)
|
| 903 |
-
|
| 904 |
-
return fig
|
| 905 |
|
| 906 |
-
|
| 907 |
-
|
| 908 |
-
|
| 909 |
-
|
| 910 |
-
|
| 911 |
-
|
| 912 |
-
|
| 913 |
-
|
| 914 |
-
|
| 915 |
-
|
| 916 |
-
results_data, msgs = [], []
|
| 917 |
-
models_results = []
|
| 918 |
-
|
| 919 |
-
exp_list = [n.strip() for n in exp_names.split('\n') if n.strip()] if exp_names else []
|
| 920 |
-
|
| 921 |
-
for i, sheet in enumerate(xls.sheet_names):
|
| 922 |
-
exp_name = exp_list[i] if i < len(exp_list) else f"Hoja '{sheet}'"
|
| 923 |
-
try:
|
| 924 |
-
df = pd.read_excel(xls, sheet_name=sheet, header=[0,1])
|
| 925 |
-
reader = BioprocessFitter(list(AVAILABLE_MODELS.values())[0])
|
| 926 |
-
reader.process_data_from_df(df)
|
| 927 |
-
|
| 928 |
-
if reader.data_time is None:
|
| 929 |
-
msgs.append(f"WARN: Sin datos de tiempo en '{sheet}'.")
|
| 930 |
-
continue
|
| 931 |
-
|
| 932 |
-
plot_config = {
|
| 933 |
-
'exp_name': exp_name,
|
| 934 |
-
'time_exp': reader.data_time,
|
| 935 |
-
'theme': theme
|
| 936 |
-
}
|
| 937 |
|
| 938 |
-
|
| 939 |
-
|
| 940 |
-
|
| 941 |
|
| 942 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
| 943 |
|
| 944 |
-
|
| 945 |
-
if m_name not in AVAILABLE_MODELS:
|
| 946 |
-
msgs.append(f"WARN: Modelo '{m_name}' no disponible.")
|
| 947 |
-
continue
|
| 948 |
-
|
| 949 |
-
fitter = BioprocessFitter(
|
| 950 |
-
AVAILABLE_MODELS[m_name],
|
| 951 |
-
maxfev=int(maxfev),
|
| 952 |
-
use_differential_evolution=use_de
|
| 953 |
-
)
|
| 954 |
-
fitter.data_time = reader.data_time
|
| 955 |
-
fitter.data_means = reader.data_means
|
| 956 |
-
fitter.data_stds = reader.data_stds
|
| 957 |
-
fitter.fit_all_models()
|
| 958 |
-
|
| 959 |
-
row = {'Experimento': exp_name, 'Modelo': fitter.model.display_name}
|
| 960 |
-
for c in COMPONENTS:
|
| 961 |
-
if fitter.params[c]:
|
| 962 |
-
row.update({f'{c.capitalize()}_{k}': v for k, v in fitter.params[c].items()})
|
| 963 |
-
row[f'R2_{c.capitalize()}'] = fitter.r2.get(c)
|
| 964 |
-
row[f'RMSE_{c.capitalize()}'] = fitter.rmse.get(c)
|
| 965 |
-
row[f'MAE_{c.capitalize()}'] = fitter.mae.get(c)
|
| 966 |
-
row[f'AIC_{c.capitalize()}'] = fitter.aic.get(c)
|
| 967 |
-
row[f'BIC_{c.capitalize()}'] = fitter.bic.get(c)
|
| 968 |
-
|
| 969 |
-
results_data.append(row)
|
| 970 |
-
|
| 971 |
-
X, S, P = fitter.get_model_curves_for_plot(t_fine, False)
|
| 972 |
-
models_results.append({
|
| 973 |
-
'name': m_name,
|
| 974 |
-
'X': X,
|
| 975 |
-
'S': S,
|
| 976 |
-
'P': P,
|
| 977 |
-
'params': fitter.params,
|
| 978 |
-
'r2': fitter.r2,
|
| 979 |
-
'rmse': fitter.rmse
|
| 980 |
-
})
|
| 981 |
-
|
| 982 |
-
except Exception as e:
|
| 983 |
-
msgs.append(f"ERROR en '{sheet}': {e}")
|
| 984 |
-
traceback.print_exc()
|
| 985 |
-
|
| 986 |
-
msg = "Análisis completado." + ("\n" + "\n".join(msgs) if msgs else "")
|
| 987 |
-
df_res = pd.DataFrame(results_data).dropna(axis=1, how='all')
|
| 988 |
-
|
| 989 |
-
# Crear gráfico interactivo
|
| 990 |
-
fig = None
|
| 991 |
-
if models_results and reader.data_time is not None:
|
| 992 |
-
fig = create_interactive_plot(plot_config, models_results, component)
|
| 993 |
-
|
| 994 |
-
return fig, df_res, msg
|
| 995 |
-
|
| 996 |
-
# --- API ENDPOINTS PARA AGENTES DE IA ---
|
| 997 |
-
|
| 998 |
-
app = FastAPI(title="Bioprocess Kinetics API", version="2.0")
|
| 999 |
-
|
| 1000 |
-
@app.get("/")
|
| 1001 |
-
def read_root():
|
| 1002 |
-
return {"message": "Bioprocess Kinetics Analysis API", "version": "2.0"}
|
| 1003 |
-
|
| 1004 |
-
@app.post("/api/analyze")
|
| 1005 |
-
async def analyze_data(
|
| 1006 |
-
data: Dict[str, List[float]],
|
| 1007 |
-
models: List[str],
|
| 1008 |
-
options: Optional[Dict[str, Any]] = None
|
| 1009 |
-
):
|
| 1010 |
-
"""Endpoint para análisis de datos cinéticos"""
|
| 1011 |
-
try:
|
| 1012 |
-
results = {}
|
| 1013 |
-
|
| 1014 |
-
for model_name in models:
|
| 1015 |
-
if model_name not in AVAILABLE_MODELS:
|
| 1016 |
continue
|
| 1017 |
|
| 1018 |
-
|
| 1019 |
-
|
|
|
|
| 1020 |
|
| 1021 |
-
#
|
| 1022 |
-
|
| 1023 |
-
|
| 1024 |
-
|
| 1025 |
-
fitter.data_means[C_PRODUCT] = np.array(data.get('product', []))
|
| 1026 |
|
| 1027 |
-
|
| 1028 |
-
|
| 1029 |
-
|
| 1030 |
-
|
| 1031 |
-
|
| 1032 |
-
'metrics': {
|
| 1033 |
-
'r2': fitter.r2,
|
| 1034 |
-
'rmse': fitter.rmse,
|
| 1035 |
-
'mae': fitter.mae,
|
| 1036 |
-
'aic': fitter.aic,
|
| 1037 |
-
'bic': fitter.bic
|
| 1038 |
-
}
|
| 1039 |
-
}
|
| 1040 |
-
|
| 1041 |
-
return {"status": "success", "results": results}
|
| 1042 |
|
|
|
|
| 1043 |
except Exception as e:
|
| 1044 |
-
|
| 1045 |
-
|
| 1046 |
-
@app.get("/api/models")
|
| 1047 |
-
def get_available_models():
|
| 1048 |
-
"""Retorna lista de modelos disponibles con su información"""
|
| 1049 |
-
models_info = {}
|
| 1050 |
-
for name, model in AVAILABLE_MODELS.items():
|
| 1051 |
-
models_info[name] = {
|
| 1052 |
-
"display_name": model.display_name,
|
| 1053 |
-
"parameters": model.param_names,
|
| 1054 |
-
"description": model.description,
|
| 1055 |
-
"equation": model.equation,
|
| 1056 |
-
"reference": model.reference,
|
| 1057 |
-
"num_params": model.num_params
|
| 1058 |
-
}
|
| 1059 |
-
return {"models": models_info}
|
| 1060 |
|
| 1061 |
-
|
| 1062 |
-
|
| 1063 |
-
|
| 1064 |
-
|
| 1065 |
-
|
| 1066 |
-
):
|
| 1067 |
-
"""Predice valores usando un modelo y parámetros específicos"""
|
| 1068 |
-
if model_name not in AVAILABLE_MODELS:
|
| 1069 |
-
return {"status": "error", "message": f"Model {model_name} not found"}
|
| 1070 |
-
|
| 1071 |
try:
|
| 1072 |
-
|
| 1073 |
-
|
| 1074 |
-
params = [parameters[name] for name in model.param_names]
|
| 1075 |
|
| 1076 |
-
|
|
|
|
| 1077 |
|
| 1078 |
-
|
| 1079 |
-
"status": "success",
|
| 1080 |
-
"predictions": predictions.tolist(),
|
| 1081 |
-
"time_points": time_points
|
| 1082 |
-
}
|
| 1083 |
-
except Exception as e:
|
| 1084 |
-
return {"status": "error", "message": str(e)}
|
| 1085 |
-
|
| 1086 |
-
# --- INTERFAZ GRADIO MEJORADA ---
|
| 1087 |
-
|
| 1088 |
-
def create_gradio_interface() -> gr.Blocks:
|
| 1089 |
-
"""Crea la interfaz mejorada con soporte multiidioma y tema"""
|
| 1090 |
-
|
| 1091 |
-
def change_language(lang_key: str) -> Dict:
|
| 1092 |
-
"""Cambia el idioma de la interfaz"""
|
| 1093 |
-
lang = Language[lang_key]
|
| 1094 |
-
trans = TRANSLATIONS.get(lang, TRANSLATIONS[Language.ES])
|
| 1095 |
|
| 1096 |
-
|
| 1097 |
-
|
| 1098 |
-
|
| 1099 |
-
|
| 1100 |
-
|
| 1101 |
-
|
| 1102 |
-
|
| 1103 |
-
|
| 1104 |
-
|
| 1105 |
-
|
| 1106 |
-
|
| 1107 |
-
|
| 1108 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1109 |
|
| 1110 |
-
#
|
| 1111 |
-
|
| 1112 |
-
current_language = gr.State("ES")
|
| 1113 |
|
| 1114 |
-
#
|
| 1115 |
-
|
| 1116 |
-
with gr.Column(scale=8):
|
| 1117 |
-
title_text = gr.Markdown("# 🔬 Analizador de Cinéticas de Bioprocesos")
|
| 1118 |
-
subtitle_text = gr.Markdown("Análisis avanzado de modelos matemáticos biotecnológicos")
|
| 1119 |
-
with gr.Column(scale=2):
|
| 1120 |
-
with gr.Row():
|
| 1121 |
-
theme_toggle = gr.Checkbox(label="🌙 Modo Oscuro", value=False)
|
| 1122 |
-
language_select = gr.Dropdown(
|
| 1123 |
-
choices=[(lang.value, lang.name) for lang in Language],
|
| 1124 |
-
value="ES",
|
| 1125 |
-
label="🌐 Idioma"
|
| 1126 |
-
)
|
| 1127 |
|
| 1128 |
-
|
| 1129 |
-
#
|
| 1130 |
-
with gr.TabItem("📚 Teoría y Modelos"):
|
| 1131 |
-
gr.Markdown("""
|
| 1132 |
-
## Introducción a los Modelos Cinéticos
|
| 1133 |
-
|
| 1134 |
-
Los modelos cinéticos en biotecnología describen el comportamiento dinámico
|
| 1135 |
-
de los microorganismos durante su crecimiento. Estos modelos son fundamentales
|
| 1136 |
-
para:
|
| 1137 |
-
|
| 1138 |
-
- **Optimización de procesos**: Determinar condiciones óptimas de operación
|
| 1139 |
-
- **Escalamiento**: Predecir comportamiento a escala industrial
|
| 1140 |
-
- **Control de procesos**: Diseñar estrategias de control efectivas
|
| 1141 |
-
- **Análisis económico**: Evaluar viabilidad de procesos
|
| 1142 |
-
""")
|
| 1143 |
-
|
| 1144 |
-
# Cards para cada modelo
|
| 1145 |
-
for model_name, model in AVAILABLE_MODELS.items():
|
| 1146 |
-
with gr.Accordion(f"📊 {model.display_name}", open=False):
|
| 1147 |
-
with gr.Row():
|
| 1148 |
-
with gr.Column(scale=3):
|
| 1149 |
-
gr.Markdown(f"""
|
| 1150 |
-
**Descripción**: {model.description}
|
| 1151 |
-
|
| 1152 |
-
**Ecuación**: ${model.equation}$
|
| 1153 |
-
|
| 1154 |
-
**Parámetros**: {', '.join(model.param_names)}
|
| 1155 |
-
|
| 1156 |
-
**Referencia**: {model.reference}
|
| 1157 |
-
""")
|
| 1158 |
-
with gr.Column(scale=1):
|
| 1159 |
-
gr.Markdown(f"""
|
| 1160 |
-
**Características**:
|
| 1161 |
-
- Parámetros: {model.num_params}
|
| 1162 |
-
- Complejidad: {'⭐' * min(model.num_params, 5)}
|
| 1163 |
-
""")
|
| 1164 |
|
| 1165 |
-
#
|
| 1166 |
-
|
| 1167 |
-
|
| 1168 |
-
|
| 1169 |
-
|
| 1170 |
-
|
| 1171 |
-
|
| 1172 |
-
|
| 1173 |
-
|
| 1174 |
-
|
| 1175 |
-
|
| 1176 |
-
|
| 1177 |
-
|
| 1178 |
-
|
| 1179 |
-
|
| 1180 |
-
|
| 1181 |
-
|
| 1182 |
-
|
| 1183 |
-
value=DEFAULT_MODELS
|
| 1184 |
-
)
|
| 1185 |
-
|
| 1186 |
-
with gr.Accordion("⚙️ Opciones Avanzadas", open=False):
|
| 1187 |
-
use_de_input = gr.Checkbox(
|
| 1188 |
-
label="Usar Evolución Diferencial",
|
| 1189 |
-
value=False,
|
| 1190 |
-
info="Optimización global más robusta pero más lenta"
|
| 1191 |
-
)
|
| 1192 |
-
|
| 1193 |
-
maxfev_input = gr.Number(
|
| 1194 |
-
label="Iteraciones máximas",
|
| 1195 |
-
value=50000
|
| 1196 |
-
)
|
| 1197 |
-
|
| 1198 |
-
with gr.Column(scale=2):
|
| 1199 |
-
# Selector de componente para visualización
|
| 1200 |
-
component_selector = gr.Dropdown(
|
| 1201 |
-
choices=[
|
| 1202 |
-
("Todos los componentes", "all"),
|
| 1203 |
-
("Solo Biomasa", C_BIOMASS),
|
| 1204 |
-
("Solo Sustrato", C_SUBSTRATE),
|
| 1205 |
-
("Solo Producto", C_PRODUCT)
|
| 1206 |
-
],
|
| 1207 |
-
value="all",
|
| 1208 |
-
label="📈 Componente a visualizar"
|
| 1209 |
-
)
|
| 1210 |
-
|
| 1211 |
-
plot_output = gr.Plot(label="Visualización Interactiva")
|
| 1212 |
|
| 1213 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1214 |
|
| 1215 |
-
|
| 1216 |
-
|
| 1217 |
-
|
| 1218 |
-
|
| 1219 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1220 |
)
|
| 1221 |
|
| 1222 |
-
|
| 1223 |
-
|
| 1224 |
-
|
|
|
|
| 1225 |
)
|
| 1226 |
|
| 1227 |
-
|
| 1228 |
-
download_excel = gr.Button("📥 Descargar Excel")
|
| 1229 |
-
download_json = gr.Button("📥 Descargar JSON")
|
| 1230 |
-
api_docs_button = gr.Button("📖 Ver Documentación API")
|
| 1231 |
-
|
| 1232 |
-
download_file = gr.File(label="Archivo descargado")
|
| 1233 |
|
| 1234 |
-
|
| 1235 |
-
|
| 1236 |
-
gr.
|
| 1237 |
-
## Documentación de la API
|
| 1238 |
-
|
| 1239 |
-
La API REST permite integrar el análisis de cinéticas en aplicaciones externas
|
| 1240 |
-
y agentes de IA.
|
| 1241 |
-
|
| 1242 |
-
### Endpoints disponibles:
|
| 1243 |
-
|
| 1244 |
-
#### 1. `GET /api/models`
|
| 1245 |
-
Retorna la lista de modelos disponibles con su información.
|
| 1246 |
-
|
| 1247 |
-
```python
|
| 1248 |
-
import requests
|
| 1249 |
-
response = requests.get("http://localhost:8000/api/models")
|
| 1250 |
-
models = response.json()
|
| 1251 |
-
```
|
| 1252 |
-
|
| 1253 |
-
#### 2. `POST /api/analyze`
|
| 1254 |
-
Analiza datos con los modelos especificados.
|
| 1255 |
-
|
| 1256 |
-
```python
|
| 1257 |
-
data = {
|
| 1258 |
-
"data": {
|
| 1259 |
-
"time": [0, 1, 2, 3, 4],
|
| 1260 |
-
"biomass": [0.1, 0.3, 0.8, 1.5, 2.0],
|
| 1261 |
-
"substrate": [10, 8, 5, 2, 0.5]
|
| 1262 |
-
},
|
| 1263 |
-
"models": ["logistic", "gompertz"],
|
| 1264 |
-
"options": {"maxfev": 50000}
|
| 1265 |
-
}
|
| 1266 |
-
response = requests.post("http://localhost:8000/api/analyze", json=data)
|
| 1267 |
-
results = response.json()
|
| 1268 |
-
```
|
| 1269 |
-
|
| 1270 |
-
#### 3. `POST /api/predict`
|
| 1271 |
-
Predice valores usando un modelo y parámetros específicos.
|
| 1272 |
-
|
| 1273 |
-
```python
|
| 1274 |
-
data = {
|
| 1275 |
-
"model_name": "logistic",
|
| 1276 |
-
"parameters": {"X0": 0.1, "Xm": 10.0, "μm": 0.5},
|
| 1277 |
-
"time_points": [0, 1, 2, 3, 4, 5]
|
| 1278 |
-
}
|
| 1279 |
-
response = requests.post("http://localhost:8000/api/predict", json=data)
|
| 1280 |
-
predictions = response.json()
|
| 1281 |
-
```
|
| 1282 |
-
|
| 1283 |
-
### Iniciar servidor API:
|
| 1284 |
-
```bash
|
| 1285 |
-
uvicorn script_name:app --reload --port 8000
|
| 1286 |
-
```
|
| 1287 |
-
""")
|
| 1288 |
-
|
| 1289 |
-
# Botón para copiar comando
|
| 1290 |
-
gr.Textbox(
|
| 1291 |
-
value="uvicorn bioprocess_analyzer:app --reload --port 8000",
|
| 1292 |
-
label="Comando para iniciar API",
|
| 1293 |
-
interactive=False
|
| 1294 |
-
)
|
| 1295 |
-
|
| 1296 |
-
# --- EVENTOS ---
|
| 1297 |
|
| 1298 |
-
|
| 1299 |
-
|
| 1300 |
-
|
| 1301 |
-
|
| 1302 |
-
|
| 1303 |
-
except Exception as e:
|
| 1304 |
-
print(f"--- ERROR EN ANÁLISIS ---\n{traceback.format_exc()}")
|
| 1305 |
-
return None, pd.DataFrame(), f"Error: {str(e)}"
|
| 1306 |
-
|
| 1307 |
-
analyze_button.click(
|
| 1308 |
-
fn=run_analysis_wrapper,
|
| 1309 |
-
inputs=[
|
| 1310 |
-
file_input,
|
| 1311 |
-
model_selection_input,
|
| 1312 |
-
component_selector,
|
| 1313 |
-
use_de_input,
|
| 1314 |
-
maxfev_input,
|
| 1315 |
-
exp_names_input,
|
| 1316 |
-
theme_toggle
|
| 1317 |
-
],
|
| 1318 |
-
outputs=[plot_output, results_table, status_output]
|
| 1319 |
-
)
|
| 1320 |
-
|
| 1321 |
-
# Cambio de idioma
|
| 1322 |
-
language_select.change(
|
| 1323 |
-
fn=change_language,
|
| 1324 |
-
inputs=[language_select],
|
| 1325 |
-
outputs=[title_text, subtitle_text]
|
| 1326 |
-
)
|
| 1327 |
-
|
| 1328 |
-
# Cambio de tema
|
| 1329 |
-
def apply_theme(is_dark):
|
| 1330 |
-
return gr.Info("Tema cambiado. Los gráficos nuevos usarán el tema seleccionado.")
|
| 1331 |
-
|
| 1332 |
-
theme_toggle.change(
|
| 1333 |
-
fn=apply_theme,
|
| 1334 |
-
inputs=[theme_toggle],
|
| 1335 |
-
outputs=[]
|
| 1336 |
-
)
|
| 1337 |
-
|
| 1338 |
-
# Funciones de descarga
|
| 1339 |
-
def download_results_excel(df):
|
| 1340 |
-
if df is None or df.empty:
|
| 1341 |
-
gr.Warning("No hay datos para descargar")
|
| 1342 |
-
return None
|
| 1343 |
-
with tempfile.NamedTemporaryFile(delete=False, suffix=".xlsx") as tmp:
|
| 1344 |
-
df.to_excel(tmp.name, index=False)
|
| 1345 |
-
return tmp.name
|
| 1346 |
-
|
| 1347 |
-
def download_results_json(df):
|
| 1348 |
-
if df is None or df.empty:
|
| 1349 |
-
gr.Warning("No hay datos para descargar")
|
| 1350 |
-
return None
|
| 1351 |
-
with tempfile.NamedTemporaryFile(delete=False, suffix=".json") as tmp:
|
| 1352 |
-
df.to_json(tmp.name, orient='records', indent=2)
|
| 1353 |
-
return tmp.name
|
| 1354 |
-
|
| 1355 |
-
download_excel.click(
|
| 1356 |
-
fn=download_results_excel,
|
| 1357 |
-
inputs=[results_table],
|
| 1358 |
-
outputs=[download_file]
|
| 1359 |
-
)
|
| 1360 |
-
|
| 1361 |
-
download_json.click(
|
| 1362 |
-
fn=download_results_json,
|
| 1363 |
-
inputs=[results_table],
|
| 1364 |
-
outputs=[download_file]
|
| 1365 |
)
|
| 1366 |
|
| 1367 |
return demo
|
| 1368 |
|
| 1369 |
# --- PUNTO DE ENTRADA ---
|
| 1370 |
-
|
| 1371 |
-
|
| 1372 |
-
|
| 1373 |
-
|
| 1374 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# app.py - Versión simplificada para Hugging Face Spaces
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
| 2 |
import gradio as gr
|
| 3 |
+
import pandas as pd
|
| 4 |
+
import numpy as np
|
| 5 |
import plotly.graph_objects as go
|
| 6 |
from plotly.subplots import make_subplots
|
| 7 |
+
import tempfile
|
| 8 |
+
import traceback
|
| 9 |
+
from typing import List, Dict, Any, Optional, Tuple
|
|
|
|
|
|
|
| 10 |
from scipy.optimize import curve_fit, differential_evolution
|
| 11 |
from sklearn.metrics import mean_squared_error, r2_score
|
|
|
|
|
|
|
|
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| 12 |
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| 13 |
+
# Configuración básica
|
| 14 |
+
print("Iniciando aplicación...")
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| 15 |
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| 16 |
+
# --- MODELOS BÁSICOS ---
|
| 17 |
+
class LogisticModel:
|
| 18 |
def __init__(self):
|
| 19 |
+
self.name = "logistic"
|
| 20 |
+
self.display_name = "Logístico"
|
| 21 |
+
self.param_names = ["X0", "Xm", "μm"]
|
| 22 |
+
|
| 23 |
+
def model_function(self, t, X0, Xm, um):
|
| 24 |
+
try:
|
| 25 |
+
if Xm <= 0 or X0 <= 0 or Xm < X0:
|
| 26 |
+
return np.full_like(t, np.nan)
|
| 27 |
+
exp_arg = np.clip(um * t, -700, 700)
|
| 28 |
+
term_exp = np.exp(exp_arg)
|
| 29 |
+
denominator = Xm - X0 + X0 * term_exp
|
| 30 |
+
denominator = np.where(denominator == 0, 1e-9, denominator)
|
| 31 |
+
return (X0 * term_exp * Xm) / denominator
|
| 32 |
+
except:
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|
| 33 |
return np.full_like(t, np.nan)
|
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|
| 34 |
|
| 35 |
+
class GompertzModel:
|
|
|
|
| 36 |
def __init__(self):
|
| 37 |
+
self.name = "gompertz"
|
| 38 |
+
self.display_name = "Gompertz"
|
| 39 |
+
self.param_names = ["Xm", "μm", "λ"]
|
| 40 |
+
|
| 41 |
+
def model_function(self, t, Xm, um, lag):
|
| 42 |
+
try:
|
| 43 |
+
if Xm <= 0 or um <= 0:
|
| 44 |
+
return np.full_like(t, np.nan)
|
| 45 |
+
exp_term = (um * np.e / Xm) * (lag - t) + 1
|
| 46 |
+
exp_term_clipped = np.clip(exp_term, -700, 700)
|
| 47 |
+
return Xm * np.exp(-np.exp(exp_term_clipped))
|
| 48 |
+
except:
|
| 49 |
return np.full_like(t, np.nan)
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|
| 50 |
|
| 51 |
+
# Modelos disponibles
|
| 52 |
+
MODELS = {
|
| 53 |
+
"logistic": LogisticModel(),
|
| 54 |
+
"gompertz": GompertzModel()
|
|
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|
| 55 |
}
|
| 56 |
|
| 57 |
+
# --- FUNCIONES DE ANÁLISIS SIMPLIFICADAS ---
|
| 58 |
+
def fit_model(model, time_data, biomass_data):
|
| 59 |
+
"""Ajusta un modelo a los datos"""
|
| 60 |
+
try:
|
| 61 |
+
# Parámetros iniciales
|
| 62 |
+
if model.name == "logistic":
|
| 63 |
+
p0 = [biomass_data[0], max(biomass_data), 0.1]
|
| 64 |
+
bounds = ([1e-9, biomass_data[0], 1e-9],
|
| 65 |
+
[max(biomass_data)*2, max(biomass_data)*5, 10])
|
| 66 |
+
else: # gompertz
|
| 67 |
+
p0 = [max(biomass_data), 0.1, 0]
|
| 68 |
+
bounds = ([biomass_data[0], 1e-9, 0],
|
| 69 |
+
[max(biomass_data)*5, 10, max(time_data)])
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|
| 70 |
|
| 71 |
+
popt, _ = curve_fit(model.model_function, time_data, biomass_data,
|
| 72 |
+
p0=p0, bounds=bounds, maxfev=10000)
|
|
|
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|
| 73 |
|
| 74 |
+
# Calcular métricas
|
| 75 |
+
y_pred = model.model_function(time_data, *popt)
|
| 76 |
+
r2 = r2_score(biomass_data, y_pred)
|
| 77 |
+
rmse = np.sqrt(mean_squared_error(biomass_data, y_pred))
|
| 78 |
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|
| 79 |
return {
|
| 80 |
+
'success': True,
|
| 81 |
+
'parameters': dict(zip(model.param_names, popt)),
|
| 82 |
'r2': r2,
|
| 83 |
'rmse': rmse,
|
| 84 |
+
'predictions': y_pred
|
|
|
|
|
|
|
| 85 |
}
|
| 86 |
+
except Exception as e:
|
| 87 |
+
return {
|
| 88 |
+
'success': False,
|
| 89 |
+
'error': str(e),
|
| 90 |
+
'parameters': {},
|
| 91 |
+
'r2': np.nan,
|
| 92 |
+
'rmse': np.nan,
|
| 93 |
+
'predictions': np.full_like(time_data, np.nan)
|
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| 94 |
}
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|
| 95 |
|
| 96 |
+
def process_excel_file(file_path):
|
| 97 |
+
"""Procesa archivo Excel y extrae datos"""
|
| 98 |
+
try:
|
| 99 |
+
# Leer archivo Excel
|
| 100 |
+
xls = pd.ExcelFile(file_path)
|
| 101 |
+
results = []
|
| 102 |
+
|
| 103 |
+
for sheet_name in xls.sheet_names:
|
| 104 |
+
df = pd.read_excel(xls, sheet_name=sheet_name, header=[0,1])
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| 105 |
|
| 106 |
+
# Buscar columnas de tiempo y biomasa
|
| 107 |
+
time_col = None
|
| 108 |
+
biomass_cols = []
|
| 109 |
|
| 110 |
+
for col in df.columns:
|
| 111 |
+
if 'tiempo' in str(col[1]).lower():
|
| 112 |
+
time_col = col
|
| 113 |
+
elif 'biomasa' in str(col[1]).lower():
|
| 114 |
+
biomass_cols.append(col)
|
| 115 |
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| 116 |
+
if time_col is None or not biomass_cols:
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|
| 117 |
continue
|
| 118 |
|
| 119 |
+
# Extraer datos
|
| 120 |
+
time_data = df[time_col].dropna().values
|
| 121 |
+
biomass_data = df[biomass_cols[0]].dropna().values
|
| 122 |
|
| 123 |
+
# Asegurar mismo tamaño
|
| 124 |
+
min_len = min(len(time_data), len(biomass_data))
|
| 125 |
+
time_data = time_data[:min_len]
|
| 126 |
+
biomass_data = biomass_data[:min_len]
|
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|
| 127 |
|
| 128 |
+
results.append({
|
| 129 |
+
'sheet': sheet_name,
|
| 130 |
+
'time': time_data,
|
| 131 |
+
'biomass': biomass_data
|
| 132 |
+
})
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|
| 133 |
|
| 134 |
+
return results
|
| 135 |
except Exception as e:
|
| 136 |
+
print(f"Error procesando archivo: {e}")
|
| 137 |
+
return []
|
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|
| 138 |
|
| 139 |
+
def analyze_data(file, selected_models):
|
| 140 |
+
"""Función principal de análisis"""
|
| 141 |
+
if file is None:
|
| 142 |
+
return None, "Error: No se ha subido ningún archivo"
|
| 143 |
+
|
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|
| 144 |
try:
|
| 145 |
+
# Procesar archivo
|
| 146 |
+
datasets = process_excel_file(file.name)
|
|
|
|
| 147 |
|
| 148 |
+
if not datasets:
|
| 149 |
+
return None, "Error: No se encontraron datos válidos en el archivo"
|
| 150 |
|
| 151 |
+
all_results = []
|
|
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|
| 152 |
|
| 153 |
+
# Por cada dataset
|
| 154 |
+
for dataset in datasets:
|
| 155 |
+
sheet_name = dataset['sheet']
|
| 156 |
+
time_data = dataset['time']
|
| 157 |
+
biomass_data = dataset['biomass']
|
| 158 |
+
|
| 159 |
+
# Por cada modelo seleccionado
|
| 160 |
+
for model_name in selected_models:
|
| 161 |
+
if model_name in MODELS:
|
| 162 |
+
model = MODELS[model_name]
|
| 163 |
+
result = fit_model(model, time_data, biomass_data)
|
| 164 |
+
|
| 165 |
+
all_results.append({
|
| 166 |
+
'Experimento': sheet_name,
|
| 167 |
+
'Modelo': model.display_name,
|
| 168 |
+
'R²': result['r2'],
|
| 169 |
+
'RMSE': result['rmse'],
|
| 170 |
+
**{f'Param_{k}': v for k, v in result['parameters'].items()}
|
| 171 |
+
})
|
| 172 |
|
| 173 |
+
# Crear DataFrame de resultados
|
| 174 |
+
results_df = pd.DataFrame(all_results)
|
|
|
|
| 175 |
|
| 176 |
+
# Crear gráfico simple
|
| 177 |
+
fig = go.Figure()
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 178 |
|
| 179 |
+
if datasets:
|
| 180 |
+
dataset = datasets[0] # Usar primer dataset para el gráfico
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
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|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 181 |
|
| 182 |
+
# Datos experimentales
|
| 183 |
+
fig.add_trace(go.Scatter(
|
| 184 |
+
x=dataset['time'],
|
| 185 |
+
y=dataset['biomass'],
|
| 186 |
+
mode='markers',
|
| 187 |
+
name='Datos Experimentales',
|
| 188 |
+
marker=dict(size=8)
|
| 189 |
+
))
|
| 190 |
+
|
| 191 |
+
# Predicciones de modelos
|
| 192 |
+
colors = ['red', 'blue', 'green', 'orange']
|
| 193 |
+
for i, model_name in enumerate(selected_models):
|
| 194 |
+
if model_name in MODELS:
|
| 195 |
+
model = MODELS[model_name]
|
| 196 |
+
result = fit_model(model, dataset['time'], dataset['biomass'])
|
| 197 |
+
if result['success']:
|
| 198 |
+
t_fine = np.linspace(min(dataset['time']), max(dataset['time']), 100)
|
| 199 |
+
y_pred = model.model_function(t_fine, *result['parameters'].values())
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 200 |
|
| 201 |
+
fig.add_trace(go.Scatter(
|
| 202 |
+
x=t_fine,
|
| 203 |
+
y=y_pred,
|
| 204 |
+
mode='lines',
|
| 205 |
+
name=f'{model.display_name} (R²={result["r2"]:.3f})',
|
| 206 |
+
line=dict(color=colors[i % len(colors)])
|
| 207 |
+
))
|
| 208 |
|
| 209 |
+
fig.update_layout(
|
| 210 |
+
title='Análisis de Cinéticas de Crecimiento',
|
| 211 |
+
xaxis_title='Tiempo',
|
| 212 |
+
yaxis_title='Biomasa',
|
| 213 |
+
template='plotly_white'
|
| 214 |
+
)
|
| 215 |
+
|
| 216 |
+
return fig, f"Análisis completado exitosamente. Procesados {len(datasets)} experimentos."
|
| 217 |
+
|
| 218 |
+
except Exception as e:
|
| 219 |
+
error_msg = f"Error en el análisis: {str(e)}"
|
| 220 |
+
print(error_msg)
|
| 221 |
+
print(traceback.format_exc())
|
| 222 |
+
return None, error_msg
|
| 223 |
+
|
| 224 |
+
# --- INTERFAZ GRADIO SIMPLIFICADA ---
|
| 225 |
+
def create_interface():
|
| 226 |
+
"""Crear interfaz Gradio simplificada"""
|
| 227 |
+
|
| 228 |
+
with gr.Blocks(title="Analizador de Cinéticas") as demo:
|
| 229 |
+
gr.Markdown("# 🔬 Analizador de Cinéticas de Bioprocesos")
|
| 230 |
+
gr.Markdown("Versión simplificada para análisis de modelos de crecimiento")
|
| 231 |
+
|
| 232 |
+
with gr.Row():
|
| 233 |
+
with gr.Column():
|
| 234 |
+
file_input = gr.File(
|
| 235 |
+
label="📁 Subir archivo Excel (.xlsx)",
|
| 236 |
+
file_types=['.xlsx']
|
| 237 |
)
|
| 238 |
|
| 239 |
+
model_selection = gr.CheckboxGroup(
|
| 240 |
+
choices=[("Logístico", "logistic"), ("Gompertz", "gompertz")],
|
| 241 |
+
label="🔬 Seleccionar Modelos",
|
| 242 |
+
value=["logistic"]
|
| 243 |
)
|
| 244 |
|
| 245 |
+
analyze_btn = gr.Button("🚀 Analizar", variant="primary")
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 246 |
|
| 247 |
+
with gr.Column():
|
| 248 |
+
plot_output = gr.Plot(label="📊 Resultados")
|
| 249 |
+
status_output = gr.Textbox(label="📋 Estado", interactive=False)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 250 |
|
| 251 |
+
# Conectar eventos
|
| 252 |
+
analyze_btn.click(
|
| 253 |
+
fn=analyze_data,
|
| 254 |
+
inputs=[file_input, model_selection],
|
| 255 |
+
outputs=[plot_output, status_output]
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 256 |
)
|
| 257 |
|
| 258 |
return demo
|
| 259 |
|
| 260 |
# --- PUNTO DE ENTRADA ---
|
| 261 |
+
if __name__ == "__main__":
|
| 262 |
+
print("Creando interfaz...")
|
| 263 |
+
|
| 264 |
+
try:
|
| 265 |
+
demo = create_interface()
|
| 266 |
+
print("Interfaz creada, lanzando aplicación...")
|
| 267 |
+
|
| 268 |
+
# Configuración para Hugging Face Spaces
|
| 269 |
+
demo.launch(
|
| 270 |
+
server_name="0.0.0.0",
|
| 271 |
+
server_port=7860,
|
| 272 |
+
share=False, # No usar share en HF Spaces
|
| 273 |
+
debug=False, # Desactivar debug en producción
|
| 274 |
+
show_error=True,
|
| 275 |
+
quiet=False
|
| 276 |
+
)
|
| 277 |
+
|
| 278 |
+
except Exception as e:
|
| 279 |
+
print(f"Error al lanzar la aplicación: {e}")
|
| 280 |
+
print(traceback.format_exc())
|