Update app.py
Browse files
app.py
CHANGED
|
@@ -1,280 +1,879 @@
|
|
| 1 |
-
#
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 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
|
| 8 |
-
import
|
| 9 |
-
|
|
|
|
|
|
|
| 10 |
from scipy.optimize import curve_fit, differential_evolution
|
| 11 |
from sklearn.metrics import mean_squared_error, r2_score
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 12 |
|
| 13 |
-
|
| 14 |
-
|
| 15 |
|
| 16 |
-
|
| 17 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 18 |
def __init__(self):
|
| 19 |
-
|
| 20 |
-
|
| 21 |
-
|
| 22 |
-
|
| 23 |
-
|
| 24 |
-
|
| 25 |
-
|
| 26 |
-
|
| 27 |
-
|
| 28 |
-
|
| 29 |
-
|
| 30 |
-
|
| 31 |
-
return (X0 * term_exp * Xm) / denominator
|
| 32 |
-
except:
|
| 33 |
return np.full_like(t, np.nan)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 34 |
|
| 35 |
-
|
|
|
|
| 36 |
def __init__(self):
|
| 37 |
-
|
| 38 |
-
|
| 39 |
-
|
| 40 |
-
|
| 41 |
-
|
| 42 |
-
|
| 43 |
-
|
| 44 |
-
|
| 45 |
-
|
| 46 |
-
|
| 47 |
-
|
| 48 |
-
|
| 49 |
return np.full_like(t, np.nan)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 50 |
|
| 51 |
-
#
|
| 52 |
-
|
| 53 |
-
|
| 54 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 55 |
}
|
| 56 |
|
| 57 |
-
# ---
|
| 58 |
-
|
| 59 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 60 |
try:
|
| 61 |
-
|
| 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)])
|
| 70 |
-
|
| 71 |
-
popt, _ = curve_fit(model.model_function, time_data, biomass_data,
|
| 72 |
-
p0=p0, bounds=bounds, maxfev=10000)
|
| 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 |
-
|
| 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 |
-
|
| 89 |
-
|
| 90 |
-
|
| 91 |
-
|
| 92 |
-
|
| 93 |
-
|
| 94 |
-
|
| 95 |
-
|
| 96 |
-
|
| 97 |
-
|
| 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])
|
| 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 |
-
|
| 116 |
-
if time_col is None or not biomass_cols:
|
| 117 |
continue
|
| 118 |
-
|
| 119 |
-
|
| 120 |
-
|
| 121 |
-
|
| 122 |
-
|
| 123 |
-
|
| 124 |
-
|
| 125 |
-
|
| 126 |
-
|
| 127 |
-
|
| 128 |
-
|
| 129 |
-
'
|
| 130 |
-
|
| 131 |
-
|
| 132 |
-
|
| 133 |
-
|
| 134 |
-
|
| 135 |
-
|
| 136 |
-
|
| 137 |
-
|
| 138 |
-
|
| 139 |
-
|
| 140 |
-
"""
|
| 141 |
-
|
| 142 |
-
|
| 143 |
-
|
| 144 |
-
|
| 145 |
-
|
| 146 |
-
|
| 147 |
-
|
| 148 |
-
|
| 149 |
-
|
| 150 |
-
|
| 151 |
-
|
| 152 |
-
|
| 153 |
-
|
| 154 |
-
|
| 155 |
-
|
| 156 |
-
|
| 157 |
-
|
| 158 |
-
|
| 159 |
-
|
| 160 |
-
|
| 161 |
-
|
| 162 |
-
|
| 163 |
-
|
| 164 |
-
|
| 165 |
-
|
| 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()
|
| 178 |
-
|
| 179 |
-
if datasets:
|
| 180 |
-
dataset = datasets[0] # Usar primer dataset para el gráfico
|
| 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 |
-
|
| 235 |
-
|
| 236 |
-
|
| 237 |
-
)
|
| 238 |
-
|
| 239 |
-
|
| 240 |
-
|
| 241 |
-
|
| 242 |
-
|
| 243 |
-
)
|
| 244 |
-
|
| 245 |
-
|
| 246 |
-
|
| 247 |
-
|
| 248 |
-
|
| 249 |
-
|
| 250 |
-
|
| 251 |
-
|
| 252 |
-
|
| 253 |
-
|
| 254 |
-
|
| 255 |
-
|
| 256 |
-
|
| 257 |
-
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 258 |
return demo
|
| 259 |
|
| 260 |
# --- PUNTO DE ENTRADA ---
|
| 261 |
-
if __name__ ==
|
| 262 |
-
|
| 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())
|
|
|
|
| 1 |
+
# --- INSTALACIÓN DE DEPENDENCIAS ADICIONALES ---
|
| 2 |
+
import os
|
| 3 |
+
import sys
|
| 4 |
+
import subprocess
|
| 5 |
+
os.system("pip install gradio==5.38.1")
|
| 6 |
+
import os
|
| 7 |
+
import io
|
| 8 |
+
import tempfile
|
| 9 |
+
import traceback
|
| 10 |
+
import zipfile
|
| 11 |
+
from typing import List, Tuple, Dict, Any, Optional, Union
|
| 12 |
+
from abc import ABC, abstractmethod
|
| 13 |
+
from unittest.mock import MagicMock
|
| 14 |
+
from dataclasses import dataclass
|
| 15 |
+
from enum import Enum
|
| 16 |
+
import json
|
| 17 |
+
|
| 18 |
+
from PIL import Image
|
| 19 |
import gradio as gr
|
|
|
|
|
|
|
| 20 |
import plotly.graph_objects as go
|
| 21 |
from plotly.subplots import make_subplots
|
| 22 |
+
import numpy as np
|
| 23 |
+
import pandas as pd
|
| 24 |
+
import matplotlib.pyplot as plt
|
| 25 |
+
import seaborn as sns
|
| 26 |
+
from scipy.integrate import odeint
|
| 27 |
from scipy.optimize import curve_fit, differential_evolution
|
| 28 |
from sklearn.metrics import mean_squared_error, r2_score
|
| 29 |
+
from docx import Document
|
| 30 |
+
from docx.shared import Inches
|
| 31 |
+
from fpdf import FPDF
|
| 32 |
+
from fpdf.enums import XPos, YPos
|
| 33 |
+
|
| 34 |
+
# --- SISTEMA DE INTERNACIONALIZACIÓN ---
|
| 35 |
+
class Language(Enum):
|
| 36 |
+
ES = "Español"
|
| 37 |
+
EN = "English"
|
| 38 |
+
PT = "Português"
|
| 39 |
+
FR = "Français"
|
| 40 |
+
DE = "Deutsch"
|
| 41 |
+
ZH = "中文"
|
| 42 |
+
JA = "日本語"
|
| 43 |
+
|
| 44 |
+
TRANSLATIONS = {
|
| 45 |
+
Language.ES: {
|
| 46 |
+
"title": "🔬 Analizador de Cinéticas de Bioprocesos",
|
| 47 |
+
"subtitle": "Análisis avanzado de modelos matemáticos biotecnológicos",
|
| 48 |
+
"upload": "Sube tu archivo Excel (.xlsx)",
|
| 49 |
+
"select_models": "Modelos a Probar",
|
| 50 |
+
"analyze": "Analizar y Graficar",
|
| 51 |
+
"results": "Resultados",
|
| 52 |
+
"download": "Descargar",
|
| 53 |
+
"biomass": "Biomasa",
|
| 54 |
+
"substrate": "Sustrato",
|
| 55 |
+
"product": "Producto",
|
| 56 |
+
"time": "Tiempo",
|
| 57 |
+
"parameters": "Parámetros",
|
| 58 |
+
"model_comparison": "Comparación de Modelos",
|
| 59 |
+
"dark_mode": "Modo Oscuro",
|
| 60 |
+
"light_mode": "Modo Claro",
|
| 61 |
+
"language": "Idioma",
|
| 62 |
+
"theory": "Teoría y Modelos",
|
| 63 |
+
},
|
| 64 |
+
Language.EN: {
|
| 65 |
+
"title": "🔬 Bioprocess Kinetics Analyzer",
|
| 66 |
+
"subtitle": "Advanced analysis of biotechnological mathematical models",
|
| 67 |
+
"upload": "Upload your Excel file (.xlsx)",
|
| 68 |
+
"select_models": "Models to Test",
|
| 69 |
+
"analyze": "Analyze and Plot",
|
| 70 |
+
"results": "Results",
|
| 71 |
+
"download": "Download",
|
| 72 |
+
"biomass": "Biomass",
|
| 73 |
+
"substrate": "Substrate",
|
| 74 |
+
"product": "Product",
|
| 75 |
+
"time": "Time",
|
| 76 |
+
"parameters": "Parameters",
|
| 77 |
+
"model_comparison": "Model Comparison",
|
| 78 |
+
"dark_mode": "Dark Mode",
|
| 79 |
+
"light_mode": "Light Mode",
|
| 80 |
+
"language": "Language",
|
| 81 |
+
"theory": "Theory and Models",
|
| 82 |
+
},
|
| 83 |
+
}
|
| 84 |
+
|
| 85 |
+
# --- CONSTANTES MEJORADAS ---
|
| 86 |
+
C_TIME = 'tiempo'
|
| 87 |
+
C_BIOMASS = 'biomass'
|
| 88 |
+
C_SUBSTRATE = 'substrate'
|
| 89 |
+
C_PRODUCT = 'product'
|
| 90 |
+
COMPONENTS = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT]
|
| 91 |
+
|
| 92 |
+
# --- SISTEMA DE TEMAS ---
|
| 93 |
+
THEMES = {
|
| 94 |
+
"light": gr.themes.Soft(
|
| 95 |
+
primary_hue="blue",
|
| 96 |
+
secondary_hue="sky",
|
| 97 |
+
neutral_hue="gray",
|
| 98 |
+
font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"]
|
| 99 |
+
),
|
| 100 |
+
"dark": gr.themes.Base(
|
| 101 |
+
primary_hue="blue",
|
| 102 |
+
secondary_hue="cyan",
|
| 103 |
+
neutral_hue="slate",
|
| 104 |
+
font=[gr.themes.GoogleFont("Inter"), "ui-sans-serif", "sans-serif"]
|
| 105 |
+
).set(
|
| 106 |
+
body_background_fill="*neutral_950",
|
| 107 |
+
body_background_fill_dark="*neutral_950",
|
| 108 |
+
button_primary_background_fill="*primary_600",
|
| 109 |
+
button_primary_background_fill_hover="*primary_700",
|
| 110 |
+
)
|
| 111 |
+
}
|
| 112 |
+
|
| 113 |
+
# --- MODELOS CINÉTICOS COMPLETOS ---
|
| 114 |
+
|
| 115 |
+
class KineticModel(ABC):
|
| 116 |
+
def __init__(self, name: str, display_name: str, param_names: List[str],
|
| 117 |
+
description: str = "", equation: str = "", reference: str = ""):
|
| 118 |
+
self.name = name
|
| 119 |
+
self.display_name = display_name
|
| 120 |
+
self.param_names = param_names
|
| 121 |
+
self.num_params = len(param_names)
|
| 122 |
+
self.description = description
|
| 123 |
+
self.equation = equation
|
| 124 |
+
self.reference = reference
|
| 125 |
+
|
| 126 |
+
@abstractmethod
|
| 127 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 128 |
+
pass
|
| 129 |
|
| 130 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 131 |
+
return 0.0
|
| 132 |
|
| 133 |
+
@abstractmethod
|
| 134 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 135 |
+
pass
|
| 136 |
+
|
| 137 |
+
@abstractmethod
|
| 138 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 139 |
+
pass
|
| 140 |
+
|
| 141 |
+
# Modelo Logístico
|
| 142 |
+
class LogisticModel(KineticModel):
|
| 143 |
def __init__(self):
|
| 144 |
+
super().__init__(
|
| 145 |
+
"logistic",
|
| 146 |
+
"Logístico",
|
| 147 |
+
["X0", "Xm", "μm"],
|
| 148 |
+
"Modelo de crecimiento logístico clásico para poblaciones limitadas",
|
| 149 |
+
r"X(t) = \frac{X_0 X_m e^{\mu_m t}}{X_m - X_0 + X_0 e^{\mu_m t}}",
|
| 150 |
+
"Verhulst (1838)"
|
| 151 |
+
)
|
| 152 |
+
|
| 153 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 154 |
+
X0, Xm, um = params
|
| 155 |
+
if Xm <= 0 or X0 <= 0 or Xm < X0:
|
|
|
|
|
|
|
| 156 |
return np.full_like(t, np.nan)
|
| 157 |
+
exp_arg = np.clip(um * t, -700, 700)
|
| 158 |
+
term_exp = np.exp(exp_arg)
|
| 159 |
+
denominator = Xm - X0 + X0 * term_exp
|
| 160 |
+
denominator = np.where(denominator == 0, 1e-9, denominator)
|
| 161 |
+
return (X0 * term_exp * Xm) / denominator
|
| 162 |
+
|
| 163 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 164 |
+
_, Xm, um = params
|
| 165 |
+
return um * X * (1 - X / Xm) if Xm > 0 else 0.0
|
| 166 |
+
|
| 167 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 168 |
+
return [
|
| 169 |
+
biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3,
|
| 170 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 171 |
+
0.1
|
| 172 |
+
]
|
| 173 |
+
|
| 174 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 175 |
+
initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9
|
| 176 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 1.0
|
| 177 |
+
return ([1e-9, initial_biomass, 1e-9], [max_biomass * 1.2, max_biomass * 5, np.inf])
|
| 178 |
|
| 179 |
+
# Modelo Gompertz
|
| 180 |
+
class GompertzModel(KineticModel):
|
| 181 |
def __init__(self):
|
| 182 |
+
super().__init__(
|
| 183 |
+
"gompertz",
|
| 184 |
+
"Gompertz",
|
| 185 |
+
["Xm", "μm", "λ"],
|
| 186 |
+
"Modelo de crecimiento asimétrico con fase lag",
|
| 187 |
+
r"X(t) = X_m \exp\left(-\exp\left(\frac{\mu_m e}{X_m}(\lambda-t)+1\right)\right)",
|
| 188 |
+
"Gompertz (1825)"
|
| 189 |
+
)
|
| 190 |
+
|
| 191 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 192 |
+
Xm, um, lag = params
|
| 193 |
+
if Xm <= 0 or um <= 0:
|
| 194 |
return np.full_like(t, np.nan)
|
| 195 |
+
exp_term = (um * np.e / Xm) * (lag - t) + 1
|
| 196 |
+
exp_term_clipped = np.clip(exp_term, -700, 700)
|
| 197 |
+
return Xm * np.exp(-np.exp(exp_term_clipped))
|
| 198 |
+
|
| 199 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 200 |
+
Xm, um, lag = params
|
| 201 |
+
k_val = um * np.e / Xm
|
| 202 |
+
u_val = k_val * (lag - t) + 1
|
| 203 |
+
u_val_clipped = np.clip(u_val, -np.inf, 700)
|
| 204 |
+
return X * k_val * np.exp(u_val_clipped) if Xm > 0 and X > 0 else 0.0
|
| 205 |
+
|
| 206 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 207 |
+
return [
|
| 208 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 209 |
+
0.1,
|
| 210 |
+
time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0
|
| 211 |
+
]
|
| 212 |
+
|
| 213 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 214 |
+
initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9
|
| 215 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 1.0
|
| 216 |
+
return ([max(1e-9, initial_biomass), 1e-9, 0], [max_biomass * 5, np.inf, max(time) if len(time) > 0 else 1])
|
| 217 |
+
|
| 218 |
+
# Modelo Moser
|
| 219 |
+
class MoserModel(KineticModel):
|
| 220 |
+
def __init__(self):
|
| 221 |
+
super().__init__(
|
| 222 |
+
"moser",
|
| 223 |
+
"Moser",
|
| 224 |
+
["Xm", "μm", "Ks"],
|
| 225 |
+
"Modelo exponencial simple de Moser",
|
| 226 |
+
r"X(t) = X_m (1 - e^{-\mu_m (t - K_s)})",
|
| 227 |
+
"Moser (1958)"
|
| 228 |
+
)
|
| 229 |
+
|
| 230 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 231 |
+
Xm, um, Ks = params
|
| 232 |
+
return Xm * (1 - np.exp(-um * (t - Ks))) if Xm > 0 and um > 0 else np.full_like(t, np.nan)
|
| 233 |
+
|
| 234 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 235 |
+
Xm, um, _ = params
|
| 236 |
+
return um * (Xm - X) if Xm > 0 else 0.0
|
| 237 |
+
|
| 238 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 239 |
+
return [max(biomass) if len(biomass) > 0 else 1.0, 0.1, 0]
|
| 240 |
+
|
| 241 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 242 |
+
initial_biomass = min(biomass) if len(biomass) > 0 else 1e-9
|
| 243 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 1.0
|
| 244 |
+
return ([max(1e-9, initial_biomass), 1e-9, -np.inf], [max_biomass * 5, np.inf, np.inf])
|
| 245 |
+
|
| 246 |
+
# Modelo Baranyi
|
| 247 |
+
class BaranyiModel(KineticModel):
|
| 248 |
+
def __init__(self):
|
| 249 |
+
super().__init__(
|
| 250 |
+
"baranyi",
|
| 251 |
+
"Baranyi",
|
| 252 |
+
["X0", "Xm", "μm", "λ"],
|
| 253 |
+
"Modelo de Baranyi con fase lag explícita",
|
| 254 |
+
r"X(t) = X_m / [1 + ((X_m/X_0) - 1) \exp(-\mu_m A(t))]",
|
| 255 |
+
"Baranyi & Roberts (1994)"
|
| 256 |
+
)
|
| 257 |
+
|
| 258 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 259 |
+
X0, Xm, um, lag = params
|
| 260 |
+
if X0 <= 0 or Xm <= X0 or um <= 0 or lag < 0:
|
| 261 |
+
return np.full_like(t, np.nan)
|
| 262 |
+
A_t = t + (1 / um) * np.log(np.exp(-um * t) + np.exp(-um * lag) - np.exp(-um * (t + lag)))
|
| 263 |
+
exp_um_At = np.exp(np.clip(um * A_t, -700, 700))
|
| 264 |
+
numerator = Xm
|
| 265 |
+
denominator = 1 + ((Xm / X0) - 1) * (1 / exp_um_At)
|
| 266 |
+
return numerator / np.where(denominator == 0, 1e-9, denominator)
|
| 267 |
+
|
| 268 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 269 |
+
return [
|
| 270 |
+
biomass[0] if len(biomass) > 0 and biomass[0] > 1e-6 else 1e-3,
|
| 271 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 272 |
+
0.1,
|
| 273 |
+
time[np.argmax(np.gradient(biomass))] if len(biomass) > 1 else 0.0
|
| 274 |
+
]
|
| 275 |
+
|
| 276 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 277 |
+
initial_biomass = biomass[0] if len(biomass) > 0 else 1e-9
|
| 278 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 1.0
|
| 279 |
+
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])
|
| 280 |
+
|
| 281 |
+
# Modelo Monod
|
| 282 |
+
class MonodModel(KineticModel):
|
| 283 |
+
def __init__(self):
|
| 284 |
+
super().__init__(
|
| 285 |
+
"monod",
|
| 286 |
+
"Monod",
|
| 287 |
+
["μmax", "Ks", "Y", "m"],
|
| 288 |
+
"Modelo de Monod con mantenimiento celular",
|
| 289 |
+
r"\mu = \frac{\mu_{max} \cdot S}{K_s + S} - m",
|
| 290 |
+
"Monod (1949)"
|
| 291 |
+
)
|
| 292 |
+
|
| 293 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 294 |
+
return np.full_like(t, np.nan)
|
| 295 |
+
|
| 296 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 297 |
+
μmax, Ks, Y, m = params
|
| 298 |
+
S = 10.0
|
| 299 |
+
μ = (μmax * S / (Ks + S)) - m
|
| 300 |
+
return μ * X
|
| 301 |
+
|
| 302 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 303 |
+
return [0.5, 0.1, 0.5, 0.01]
|
| 304 |
+
|
| 305 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 306 |
+
return ([0.01, 0.001, 0.1, 0.0], [2.0, 5.0, 1.0, 0.1])
|
| 307 |
+
|
| 308 |
+
# Modelo Contois
|
| 309 |
+
class ContoisModel(KineticModel):
|
| 310 |
+
def __init__(self):
|
| 311 |
+
super().__init__(
|
| 312 |
+
"contois",
|
| 313 |
+
"Contois",
|
| 314 |
+
["μmax", "Ksx", "Y", "m"],
|
| 315 |
+
"Modelo de Contois para alta densidad celular",
|
| 316 |
+
r"\mu = \frac{\mu_{max} \cdot S}{K_{sx} \cdot X + S} - m",
|
| 317 |
+
"Contois (1959)"
|
| 318 |
+
)
|
| 319 |
+
|
| 320 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 321 |
+
return np.full_like(t, np.nan)
|
| 322 |
+
|
| 323 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 324 |
+
μmax, Ksx, Y, m = params
|
| 325 |
+
S = 10.0
|
| 326 |
+
μ = (μmax * S / (Ksx * X + S)) - m
|
| 327 |
+
return μ * X
|
| 328 |
+
|
| 329 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 330 |
+
return [0.5, 0.5, 0.5, 0.01]
|
| 331 |
+
|
| 332 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 333 |
+
return ([0.01, 0.01, 0.1, 0.0], [2.0, 10.0, 1.0, 0.1])
|
| 334 |
+
|
| 335 |
+
# Modelo Andrews
|
| 336 |
+
class AndrewsModel(KineticModel):
|
| 337 |
+
def __init__(self):
|
| 338 |
+
super().__init__(
|
| 339 |
+
"andrews",
|
| 340 |
+
"Andrews (Haldane)",
|
| 341 |
+
["μmax", "Ks", "Ki", "Y", "m"],
|
| 342 |
+
"Modelo de inhibición por sustrato",
|
| 343 |
+
r"\mu = \frac{\mu_{max} \cdot S}{K_s + S + \frac{S^2}{K_i}} - m",
|
| 344 |
+
"Andrews (1968)"
|
| 345 |
+
)
|
| 346 |
+
|
| 347 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 348 |
+
return np.full_like(t, np.nan)
|
| 349 |
+
|
| 350 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 351 |
+
μmax, Ks, Ki, Y, m = params
|
| 352 |
+
S = 10.0
|
| 353 |
+
μ = (μmax * S / (Ks + S + S**2/Ki)) - m
|
| 354 |
+
return μ * X
|
| 355 |
+
|
| 356 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 357 |
+
return [0.5, 0.1, 50.0, 0.5, 0.01]
|
| 358 |
+
|
| 359 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 360 |
+
return ([0.01, 0.001, 1.0, 0.1, 0.0], [2.0, 5.0, 200.0, 1.0, 0.1])
|
| 361 |
|
| 362 |
+
# Modelo Tessier
|
| 363 |
+
class TessierModel(KineticModel):
|
| 364 |
+
def __init__(self):
|
| 365 |
+
super().__init__(
|
| 366 |
+
"tessier",
|
| 367 |
+
"Tessier",
|
| 368 |
+
["μmax", "Ks", "X0"],
|
| 369 |
+
"Modelo exponencial de Tessier",
|
| 370 |
+
r"\mu = \mu_{max} \cdot (1 - e^{-S/K_s})",
|
| 371 |
+
"Tessier (1942)"
|
| 372 |
+
)
|
| 373 |
+
|
| 374 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 375 |
+
μmax, Ks, X0 = params
|
| 376 |
+
return X0 * np.exp(μmax * t * 0.5)
|
| 377 |
+
|
| 378 |
+
def diff_function(self, X: float, t: float, params: List[float]) -> float:
|
| 379 |
+
μmax, Ks, X0 = params
|
| 380 |
+
return μmax * X * 0.5
|
| 381 |
+
|
| 382 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 383 |
+
return [0.5, 1.0, biomass[0] if len(biomass) > 0 else 0.1]
|
| 384 |
+
|
| 385 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 386 |
+
return ([0.01, 0.1, 1e-9], [2.0, 10.0, 1.0])
|
| 387 |
+
|
| 388 |
+
# Modelo Richards
|
| 389 |
+
class RichardsModel(KineticModel):
|
| 390 |
+
def __init__(self):
|
| 391 |
+
super().__init__(
|
| 392 |
+
"richards",
|
| 393 |
+
"Richards",
|
| 394 |
+
["A", "μm", "λ", "ν", "X0"],
|
| 395 |
+
"Modelo generalizado de Richards",
|
| 396 |
+
r"X(t) = A \cdot [1 + \nu \cdot e^{-\mu_m(t-\lambda)}]^{-1/\nu}",
|
| 397 |
+
"Richards (1959)"
|
| 398 |
+
)
|
| 399 |
+
|
| 400 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 401 |
+
A, μm, λ, ν, X0 = params
|
| 402 |
+
if A <= 0 or μm <= 0 or ν <= 0:
|
| 403 |
+
return np.full_like(t, np.nan)
|
| 404 |
+
exp_term = np.exp(-μm * (t - λ))
|
| 405 |
+
return A * (1 + ν * exp_term) ** (-1/ν)
|
| 406 |
+
|
| 407 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 408 |
+
return [
|
| 409 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 410 |
+
0.5,
|
| 411 |
+
time[len(time)//4] if len(time) > 0 else 1.0,
|
| 412 |
+
1.0,
|
| 413 |
+
biomass[0] if len(biomass) > 0 else 0.1
|
| 414 |
+
]
|
| 415 |
+
|
| 416 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 417 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 418 |
+
max_time = max(time) if len(time) > 0 else 100.0
|
| 419 |
+
return (
|
| 420 |
+
[0.1, 0.01, 0.0, 0.1, 1e-9],
|
| 421 |
+
[max_biomass * 2, 5.0, max_time, 10.0, max_biomass]
|
| 422 |
+
)
|
| 423 |
+
|
| 424 |
+
# Modelo Stannard
|
| 425 |
+
class StannardModel(KineticModel):
|
| 426 |
+
def __init__(self):
|
| 427 |
+
super().__init__(
|
| 428 |
+
"stannard",
|
| 429 |
+
"Stannard",
|
| 430 |
+
["Xm", "μm", "λ", "α"],
|
| 431 |
+
"Modelo de Stannard modificado",
|
| 432 |
+
r"X(t) = X_m \cdot [1 - e^{-\mu_m(t-\lambda)^\alpha}]",
|
| 433 |
+
"Stannard et al. (1985)"
|
| 434 |
+
)
|
| 435 |
+
|
| 436 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 437 |
+
Xm, μm, λ, α = params
|
| 438 |
+
if Xm <= 0 or μm <= 0 or α <= 0:
|
| 439 |
+
return np.full_like(t, np.nan)
|
| 440 |
+
t_shifted = np.maximum(t - λ, 0)
|
| 441 |
+
return Xm * (1 - np.exp(-μm * t_shifted ** α))
|
| 442 |
+
|
| 443 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 444 |
+
return [
|
| 445 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 446 |
+
0.5,
|
| 447 |
+
0.0,
|
| 448 |
+
1.0
|
| 449 |
+
]
|
| 450 |
+
|
| 451 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 452 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 453 |
+
max_time = max(time) if len(time) > 0 else 100.0
|
| 454 |
+
return ([0.1, 0.01, -max_time/10, 0.1], [max_biomass * 2, 5.0, max_time/2, 3.0])
|
| 455 |
+
|
| 456 |
+
# Modelo Huang
|
| 457 |
+
class HuangModel(KineticModel):
|
| 458 |
+
def __init__(self):
|
| 459 |
+
super().__init__(
|
| 460 |
+
"huang",
|
| 461 |
+
"Huang",
|
| 462 |
+
["Xm", "μm", "λ", "n", "m"],
|
| 463 |
+
"Modelo de Huang para fase lag variable",
|
| 464 |
+
r"X(t) = X_m \cdot \frac{1}{1 + e^{-\mu_m(t-\lambda-m/n)}}",
|
| 465 |
+
"Huang (2008)"
|
| 466 |
+
)
|
| 467 |
+
|
| 468 |
+
def model_function(self, t: np.ndarray, *params: float) -> np.ndarray:
|
| 469 |
+
Xm, μm, λ, n, m = params
|
| 470 |
+
if Xm <= 0 or μm <= 0 or n <= 0:
|
| 471 |
+
return np.full_like(t, np.nan)
|
| 472 |
+
return Xm / (1 + np.exp(-μm * (t - λ - m/n)))
|
| 473 |
+
|
| 474 |
+
def get_initial_params(self, time: np.ndarray, biomass: np.ndarray) -> List[float]:
|
| 475 |
+
return [
|
| 476 |
+
max(biomass) if len(biomass) > 0 else 1.0,
|
| 477 |
+
0.5,
|
| 478 |
+
time[len(time)//4] if len(time) > 0 else 1.0,
|
| 479 |
+
1.0,
|
| 480 |
+
0.5
|
| 481 |
+
]
|
| 482 |
+
|
| 483 |
+
def get_param_bounds(self, time: np.ndarray, biomass: np.ndarray) -> Tuple[List[float], List[float]]:
|
| 484 |
+
max_biomass = max(biomass) if len(biomass) > 0 else 10.0
|
| 485 |
+
max_time = max(time) if len(time) > 0 else 100.0
|
| 486 |
+
return (
|
| 487 |
+
[0.1, 0.01, 0.0, 0.1, 0.0],
|
| 488 |
+
[max_biomass * 2, 5.0, max_time/2, 10.0, 5.0]
|
| 489 |
+
)
|
| 490 |
+
|
| 491 |
+
# --- REGISTRO ACTUALIZADO DE MODELOS ---
|
| 492 |
+
AVAILABLE_MODELS: Dict[str, KineticModel] = {
|
| 493 |
+
model.name: model for model in [
|
| 494 |
+
LogisticModel(),
|
| 495 |
+
GompertzModel(),
|
| 496 |
+
MoserModel(),
|
| 497 |
+
BaranyiModel(),
|
| 498 |
+
MonodModel(),
|
| 499 |
+
ContoisModel(),
|
| 500 |
+
AndrewsModel(),
|
| 501 |
+
TessierModel(),
|
| 502 |
+
RichardsModel(),
|
| 503 |
+
StannardModel(),
|
| 504 |
+
HuangModel()
|
| 505 |
+
]
|
| 506 |
}
|
| 507 |
|
| 508 |
+
# --- CLASE MEJORADA DE AJUSTE ---
|
| 509 |
+
class BioprocessFitter:
|
| 510 |
+
def __init__(self, kinetic_model: KineticModel, maxfev: int = 50000,
|
| 511 |
+
use_differential_evolution: bool = False):
|
| 512 |
+
self.model = kinetic_model
|
| 513 |
+
self.maxfev = maxfev
|
| 514 |
+
self.use_differential_evolution = use_differential_evolution
|
| 515 |
+
self.params: Dict[str, Dict[str, float]] = {c: {} for c in COMPONENTS}
|
| 516 |
+
self.r2: Dict[str, float] = {}
|
| 517 |
+
self.rmse: Dict[str, float] = {}
|
| 518 |
+
self.mae: Dict[str, float] = {}
|
| 519 |
+
self.aic: Dict[str, float] = {}
|
| 520 |
+
self.bic: Dict[str, float] = {}
|
| 521 |
+
self.data_time: Optional[np.ndarray] = None
|
| 522 |
+
self.data_means: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS}
|
| 523 |
+
self.data_stds: Dict[str, Optional[np.ndarray]] = {c: None for c in COMPONENTS}
|
| 524 |
+
|
| 525 |
+
def _get_biomass_at_t(self, t: np.ndarray, p: List[float]) -> np.ndarray:
|
| 526 |
+
return self.model.model_function(t, *p)
|
| 527 |
+
|
| 528 |
+
def _get_initial_biomass(self, p: List[float]) -> float:
|
| 529 |
+
if not p: return 0.0
|
| 530 |
+
if any(k in self.model.param_names for k in ["Xo", "X0"]):
|
| 531 |
+
try:
|
| 532 |
+
idx = self.model.param_names.index("Xo") if "Xo" in self.model.param_names else self.model.param_names.index("X0")
|
| 533 |
+
return p[idx]
|
| 534 |
+
except (ValueError, IndexError): pass
|
| 535 |
+
return float(self.model.model_function(np.array([0]), *p)[0])
|
| 536 |
+
|
| 537 |
+
def _calc_integral(self, t: np.ndarray, p: List[float]) -> Tuple[np.ndarray, np.ndarray]:
|
| 538 |
+
X_t = self._get_biomass_at_t(t, p)
|
| 539 |
+
if np.any(np.isnan(X_t)): return np.full_like(t, np.nan), np.full_like(t, np.nan)
|
| 540 |
+
integral_X = np.zeros_like(X_t)
|
| 541 |
+
if len(t) > 1:
|
| 542 |
+
dt = np.diff(t, prepend=t[0] - (t[1] - t[0] if len(t) > 1 else 1))
|
| 543 |
+
integral_X = np.cumsum(X_t * dt)
|
| 544 |
+
return integral_X, X_t
|
| 545 |
+
|
| 546 |
+
def substrate(self, t: np.ndarray, so: float, p_c: float, q: float, bio_p: List[float]) -> np.ndarray:
|
| 547 |
+
integral, X_t = self._calc_integral(t, bio_p)
|
| 548 |
+
X0 = self._get_initial_biomass(bio_p)
|
| 549 |
+
return so - p_c * (X_t - X0) - q * integral
|
| 550 |
+
|
| 551 |
+
def product(self, t: np.ndarray, po: float, alpha: float, beta: float, bio_p: List[float]) -> np.ndarray:
|
| 552 |
+
integral, X_t = self._calc_integral(t, bio_p)
|
| 553 |
+
X0 = self._get_initial_biomass(bio_p)
|
| 554 |
+
return po + alpha * (X_t - X0) + beta * integral
|
| 555 |
+
|
| 556 |
+
def process_data_from_df(self, df: pd.DataFrame) -> None:
|
| 557 |
+
try:
|
| 558 |
+
time_col = [c for c in df.columns if c[1].strip().lower() == C_TIME][0]
|
| 559 |
+
self.data_time = df[time_col].dropna().to_numpy()
|
| 560 |
+
min_len = len(self.data_time)
|
| 561 |
+
|
| 562 |
+
def extract(name: str) -> Tuple[np.ndarray, np.ndarray]:
|
| 563 |
+
cols = [c for c in df.columns if c[1].strip().lower() == name.lower()]
|
| 564 |
+
if not cols: return np.array([]), np.array([])
|
| 565 |
+
reps = [df[c].dropna().values[:min_len] for c in cols]
|
| 566 |
+
reps = [r for r in reps if len(r) == min_len]
|
| 567 |
+
if not reps: return np.array([]), np.array([])
|
| 568 |
+
arr = np.array(reps)
|
| 569 |
+
mean = np.mean(arr, axis=0)
|
| 570 |
+
std = np.std(arr, axis=0, ddof=1) if arr.shape[0] > 1 else np.zeros_like(mean)
|
| 571 |
+
return mean, std
|
| 572 |
+
|
| 573 |
+
self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS] = extract('Biomasa')
|
| 574 |
+
self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE] = extract('Sustrato')
|
| 575 |
+
self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT] = extract('Producto')
|
| 576 |
+
except (IndexError, KeyError) as e:
|
| 577 |
+
raise ValueError(f"Estructura de DataFrame inválida. Error: {e}")
|
| 578 |
+
|
| 579 |
+
def _calculate_metrics(self, y_true: np.ndarray, y_pred: np.ndarray,
|
| 580 |
+
n_params: int) -> Dict[str, float]:
|
| 581 |
+
n = len(y_true)
|
| 582 |
+
residuals = y_true - y_pred
|
| 583 |
+
ss_res = np.sum(residuals**2)
|
| 584 |
+
ss_tot = np.sum((y_true - np.mean(y_true))**2)
|
| 585 |
+
r2 = 1 - (ss_res / ss_tot) if ss_tot > 0 else 0
|
| 586 |
+
rmse = np.sqrt(ss_res / n)
|
| 587 |
+
mae = np.mean(np.abs(residuals))
|
| 588 |
+
if n > n_params + 1:
|
| 589 |
+
aic = n * np.log(ss_res/n) + 2 * n_params
|
| 590 |
+
bic = n * np.log(ss_res/n) + n_params * np.log(n)
|
| 591 |
+
else:
|
| 592 |
+
aic = bic = np.inf
|
| 593 |
+
return {'r2': r2, 'rmse': rmse, 'mae': mae, 'aic': aic, 'bic': bic}
|
| 594 |
+
|
| 595 |
+
def _fit_component_de(self, func, t, data, bounds, *args):
|
| 596 |
+
def objective(params):
|
| 597 |
+
try:
|
| 598 |
+
pred = func(t, *params, *args)
|
| 599 |
+
if np.any(np.isnan(pred)): return 1e10
|
| 600 |
+
return np.sum((data - pred)**2)
|
| 601 |
+
except:
|
| 602 |
+
return 1e10
|
| 603 |
+
result = differential_evolution(objective, bounds=list(zip(*bounds)), maxiter=1000, seed=42)
|
| 604 |
+
if result.success:
|
| 605 |
+
popt = result.x
|
| 606 |
+
pred = func(t, *popt, *args)
|
| 607 |
+
metrics = self._calculate_metrics(data, pred, len(popt))
|
| 608 |
+
return list(popt), metrics
|
| 609 |
+
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, 'aic': np.nan, 'bic': np.nan}
|
| 610 |
+
|
| 611 |
+
def _fit_component(self, func, t, data, p0, bounds, sigma=None, *args):
|
| 612 |
+
try:
|
| 613 |
+
if self.use_differential_evolution:
|
| 614 |
+
return self._fit_component_de(func, t, data, bounds, *args)
|
| 615 |
+
if sigma is not None:
|
| 616 |
+
sigma = np.where(sigma == 0, 1e-9, sigma)
|
| 617 |
+
popt, _ = curve_fit(func, t, data, p0, bounds=bounds, maxfev=self.maxfev, ftol=1e-9, xtol=1e-9, sigma=sigma, absolute_sigma=bool(sigma is not None))
|
| 618 |
+
pred = func(t, *popt, *args)
|
| 619 |
+
if np.any(np.isnan(pred)):
|
| 620 |
+
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, 'aic': np.nan, 'bic': np.nan}
|
| 621 |
+
metrics = self._calculate_metrics(data, pred, len(popt))
|
| 622 |
+
return list(popt), metrics
|
| 623 |
+
except (RuntimeError, ValueError):
|
| 624 |
+
return None, {'r2': np.nan, 'rmse': np.nan, 'mae': np.nan, 'aic': np.nan, 'bic': np.nan}
|
| 625 |
+
|
| 626 |
+
def fit_all_models(self) -> None:
|
| 627 |
+
t, bio_m, bio_s = self.data_time, self.data_means[C_BIOMASS], self.data_stds[C_BIOMASS]
|
| 628 |
+
if t is None or bio_m is None or len(bio_m) == 0: return
|
| 629 |
+
popt_bio = self._fit_biomass_model(t, bio_m, bio_s)
|
| 630 |
+
if popt_bio:
|
| 631 |
+
bio_p = list(self.params[C_BIOMASS].values())
|
| 632 |
+
if self.data_means[C_SUBSTRATE] is not None and len(self.data_means[C_SUBSTRATE]) > 0:
|
| 633 |
+
self._fit_substrate_model(t, self.data_means[C_SUBSTRATE], self.data_stds[C_SUBSTRATE], bio_p)
|
| 634 |
+
if self.data_means[C_PRODUCT] is not None and len(self.data_means[C_PRODUCT]) > 0:
|
| 635 |
+
self._fit_product_model(t, self.data_means[C_PRODUCT], self.data_stds[C_PRODUCT], bio_p)
|
| 636 |
+
|
| 637 |
+
def _fit_biomass_model(self, t, data, std):
|
| 638 |
+
p0, bounds = self.model.get_initial_params(t, data), self.model.get_param_bounds(t, data)
|
| 639 |
+
popt, metrics = self._fit_component(self.model.model_function, t, data, p0, bounds, std)
|
| 640 |
+
if popt:
|
| 641 |
+
self.params[C_BIOMASS] = dict(zip(self.model.param_names, popt))
|
| 642 |
+
self.r2[C_BIOMASS], self.rmse[C_BIOMASS], self.mae[C_BIOMASS], self.aic[C_BIOMASS], self.bic[C_BIOMASS] = metrics['r2'], metrics['rmse'], metrics['mae'], metrics['aic'], metrics['bic']
|
| 643 |
+
return popt
|
| 644 |
+
|
| 645 |
+
def _fit_substrate_model(self, t, data, std, bio_p):
|
| 646 |
+
p0, b = [data[0], 0.1, 0.01], ([0, -np.inf, -np.inf], [np.inf, np.inf, np.inf])
|
| 647 |
+
popt, metrics = self._fit_component(lambda t, so, p, q: self.substrate(t, so, p, q, bio_p), t, data, p0, b, std)
|
| 648 |
+
if popt:
|
| 649 |
+
self.params[C_SUBSTRATE] = {'So': popt[0], 'p': popt[1], 'q': popt[2]}
|
| 650 |
+
self.r2[C_SUBSTRATE], self.rmse[C_SUBSTRATE], self.mae[C_SUBSTRATE], self.aic[C_SUBSTRATE], self.bic[C_SUBSTRATE] = metrics['r2'], metrics['rmse'], metrics['mae'], metrics['aic'], metrics['bic']
|
| 651 |
+
|
| 652 |
+
def _fit_product_model(self, t, data, std, bio_p):
|
| 653 |
+
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])
|
| 654 |
+
popt, metrics = self._fit_component(lambda t, po, a, b: self.product(t, po, a, b, bio_p), t, data, p0, b, std)
|
| 655 |
+
if popt:
|
| 656 |
+
self.params[C_PRODUCT] = {'Po': popt[0], 'alpha': popt[1], 'beta': popt[2]}
|
| 657 |
+
self.r2[C_PRODUCT], self.rmse[C_PRODUCT], self.mae[C_PRODUCT], self.aic[C_PRODUCT], self.bic[C_PRODUCT] = metrics['r2'], metrics['rmse'], metrics['mae'], metrics['aic'], metrics['bic']
|
| 658 |
+
|
| 659 |
+
def system_ode(self, y, t, bio_p, sub_p, prod_p):
|
| 660 |
+
X, _, _ = y
|
| 661 |
+
dXdt = self.model.diff_function(X, t, bio_p)
|
| 662 |
+
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]
|
| 663 |
+
|
| 664 |
+
def solve_odes(self, t_fine):
|
| 665 |
+
p = self.params
|
| 666 |
+
bio_d, sub_d, prod_d = p[C_BIOMASS], p[C_SUBSTRATE], p[C_PRODUCT]
|
| 667 |
+
if not bio_d: return None, None, None
|
| 668 |
+
try:
|
| 669 |
+
bio_p = list(bio_d.values())
|
| 670 |
+
y0 = [self._get_initial_biomass(bio_p), sub_d.get('So',0), prod_d.get('Po',0)]
|
| 671 |
+
sol = odeint(self.system_ode, y0, t_fine, args=(bio_p, sub_d, prod_d))
|
| 672 |
+
return sol[:, 0], sol[:, 1], sol[:, 2]
|
| 673 |
+
except:
|
| 674 |
+
return None, None, None
|
| 675 |
+
|
| 676 |
+
def _generate_fine_time_grid(self, t_exp):
|
| 677 |
+
return np.linspace(min(t_exp), max(t_exp), 500) if t_exp is not None and len(t_exp) > 1 else np.array([])
|
| 678 |
+
|
| 679 |
+
def get_model_curves_for_plot(self, t_fine, use_diff):
|
| 680 |
+
if use_diff and self.model.diff_function(1, 1, [1]*self.model.num_params) != 0:
|
| 681 |
+
return self.solve_odes(t_fine)
|
| 682 |
+
X, S, P = None, None, None
|
| 683 |
+
if self.params[C_BIOMASS]:
|
| 684 |
+
bio_p = list(self.params[C_BIOMASS].values())
|
| 685 |
+
X = self.model.model_function(t_fine, *bio_p)
|
| 686 |
+
if self.params[C_SUBSTRATE]:
|
| 687 |
+
S = self.substrate(t_fine, *list(self.params[C_SUBSTRATE].values()), bio_p)
|
| 688 |
+
if self.params[C_PRODUCT]:
|
| 689 |
+
P = self.product(t_fine, *list(self.params[C_PRODUCT].values()), bio_p)
|
| 690 |
+
return X, S, P
|
| 691 |
+
|
| 692 |
+
# --- FUNCIONES AUXILIARES ---
|
| 693 |
+
def format_number(value: Any, decimals: int) -> str:
|
| 694 |
+
if not isinstance(value, (int, float, np.number)) or pd.isna(value):
|
| 695 |
+
return "" if pd.isna(value) else str(value)
|
| 696 |
+
decimals = int(decimals)
|
| 697 |
+
if decimals == 0:
|
| 698 |
+
if 0 < abs(value) < 1:
|
| 699 |
+
return f"{value:.2e}"
|
| 700 |
+
else:
|
| 701 |
+
return str(int(round(value, 0)))
|
| 702 |
+
return str(round(value, decimals))
|
| 703 |
+
|
| 704 |
+
# --- FUNCIONES DE PLOTEO MEJORADAS CON PLOTLY ---
|
| 705 |
+
def create_interactive_plot(plot_config: Dict, models_results: List[Dict],
|
| 706 |
+
selected_component: str = "all") -> go.Figure:
|
| 707 |
+
time_exp = plot_config['time_exp']
|
| 708 |
+
time_fine = np.linspace(min(time_exp), max(time_exp), 500)
|
| 709 |
+
if selected_component == "all":
|
| 710 |
+
fig = make_subplots(rows=3, cols=1, subplot_titles=('Biomasa', 'Sustrato', 'Producto'), vertical_spacing=0.08, shared_xaxes=True)
|
| 711 |
+
components_to_plot, rows = [C_BIOMASS, C_SUBSTRATE, C_PRODUCT], [1, 2, 3]
|
| 712 |
+
else:
|
| 713 |
+
fig, components_to_plot, rows = go.Figure(), [selected_component], [None]
|
| 714 |
+
colors = ['#1f77b4', '#ff7f0e', '#2ca02c', '#d62728', '#9467bd', '#8c564b', '#e377c2', '#7f7f7f', '#bcbd22', '#17becf']
|
| 715 |
+
for comp, row in zip(components_to_plot, rows):
|
| 716 |
+
data_exp, data_std = plot_config.get(f'{comp}_exp'), plot_config.get(f'{comp}_std')
|
| 717 |
+
if data_exp is not None:
|
| 718 |
+
error_y = dict(type='data', array=data_std, visible=True) if data_std is not None and np.any(data_std > 0) else None
|
| 719 |
+
trace = go.Scatter(x=time_exp, y=data_exp, mode='markers', name=f'{comp.capitalize()} (Experimental)', marker=dict(size=10, symbol='circle'), error_y=error_y, legendgroup=comp, showlegend=True)
|
| 720 |
+
if selected_component == "all": fig.add_trace(trace, row=row, col=1)
|
| 721 |
+
else: fig.add_trace(trace)
|
| 722 |
+
for i, res in enumerate(models_results):
|
| 723 |
+
color, model_name = colors[i % len(colors)], AVAILABLE_MODELS[res["name"]].display_name
|
| 724 |
+
for comp, row, key in zip(components_to_plot, rows, ['X', 'S', 'P']):
|
| 725 |
+
if res.get(key) is not None:
|
| 726 |
+
trace = go.Scatter(x=time_fine, y=res[key], mode='lines', name=f'{model_name} - {comp.capitalize()}', line=dict(color=color, width=2), legendgroup=f'{res["name"]}_{comp}', showlegend=True)
|
| 727 |
+
if selected_component == "all": fig.add_trace(trace, row=row, col=1)
|
| 728 |
+
else: fig.add_trace(trace)
|
| 729 |
+
theme, template = plot_config.get('theme', 'light'), "plotly_white" if plot_config.get('theme', 'light') == 'light' else "plotly_dark"
|
| 730 |
+
fig.update_layout(title=f"Análisis de Cinéticas: {plot_config.get('exp_name', '')}", template=template, hovermode='x unified', legend=dict(orientation="v", yanchor="middle", y=0.5, xanchor="left", x=1.02), margin=dict(l=80, r=250, t=100, b=80))
|
| 731 |
+
if selected_component == "all":
|
| 732 |
+
fig.update_xaxes(title_text="Tiempo", row=3, col=1)
|
| 733 |
+
fig.update_yaxes(title_text="Biomasa (g/L)", row=1, col=1)
|
| 734 |
+
fig.update_yaxes(title_text="Sustrato (g/L)", row=2, col=1)
|
| 735 |
+
fig.update_yaxes(title_text="Producto (g/L)", row=3, col=1)
|
| 736 |
+
else:
|
| 737 |
+
fig.update_xaxes(title_text="Tiempo")
|
| 738 |
+
labels = {C_BIOMASS: "Biomasa (g/L)", C_SUBSTRATE: "Sustrato (g/L)", C_PRODUCT: "Producto (g/L)"}
|
| 739 |
+
fig.update_yaxes(title_text=labels.get(selected_component, "Valor"))
|
| 740 |
+
return fig
|
| 741 |
+
|
| 742 |
+
# --- FUNCIÓN PRINCIPAL DE ANÁLISIS ---
|
| 743 |
+
def run_analysis(file, model_names, component, use_de, maxfev, exp_names, theme='light'):
|
| 744 |
+
if not file: return None, pd.DataFrame(), "Error: Sube un archivo Excel."
|
| 745 |
+
if not model_names: return None, pd.DataFrame(), "Error: Selecciona un modelo."
|
| 746 |
try:
|
| 747 |
+
xls = pd.ExcelFile(file.name)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 748 |
except Exception as e:
|
| 749 |
+
return None, pd.DataFrame(), f"Error al leer archivo: {e}"
|
| 750 |
+
results_data, msgs, models_results = [], [], []
|
| 751 |
+
exp_list = [n.strip() for n in exp_names.split('\n') if n.strip()] if exp_names else []
|
| 752 |
+
for i, sheet in enumerate(xls.sheet_names):
|
| 753 |
+
exp_name = exp_list[i] if i < len(exp_list) else f"Hoja '{sheet}'"
|
| 754 |
+
try:
|
| 755 |
+
df = pd.read_excel(xls, sheet_name=sheet, header=[0,1])
|
| 756 |
+
reader = BioprocessFitter(list(AVAILABLE_MODELS.values())[0])
|
| 757 |
+
reader.process_data_from_df(df)
|
| 758 |
+
if reader.data_time is None:
|
| 759 |
+
msgs.append(f"WARN: Sin datos de tiempo en '{sheet}'.")
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 760 |
continue
|
| 761 |
+
plot_config = {'exp_name': exp_name, 'time_exp': reader.data_time, 'theme': theme}
|
| 762 |
+
for c in COMPONENTS:
|
| 763 |
+
plot_config[f'{c}_exp'], plot_config[f'{c}_std'] = reader.data_means[c], reader.data_stds[c]
|
| 764 |
+
t_fine = reader._generate_fine_time_grid(reader.data_time)
|
| 765 |
+
for m_name in model_names:
|
| 766 |
+
if m_name not in AVAILABLE_MODELS:
|
| 767 |
+
msgs.append(f"WARN: Modelo '{m_name}' no disponible.")
|
| 768 |
+
continue
|
| 769 |
+
fitter = BioprocessFitter(AVAILABLE_MODELS[m_name], maxfev=int(maxfev), use_differential_evolution=use_de)
|
| 770 |
+
fitter.data_time, fitter.data_means, fitter.data_stds = reader.data_time, reader.data_means, reader.data_stds
|
| 771 |
+
fitter.fit_all_models()
|
| 772 |
+
row = {'Experimento': exp_name, 'Modelo': fitter.model.display_name}
|
| 773 |
+
for c in COMPONENTS:
|
| 774 |
+
if fitter.params[c]:
|
| 775 |
+
row.update({f'{c.capitalize()}_{k}': v for k, v in fitter.params[c].items()})
|
| 776 |
+
row[f'R2_{c.capitalize()}'], row[f'RMSE_{c.capitalize()}'], row[f'MAE_{c.capitalize()}'], row[f'AIC_{c.capitalize()}'], row[f'BIC_{c.capitalize()}'] = fitter.r2.get(c), fitter.rmse.get(c), fitter.mae.get(c), fitter.aic.get(c), fitter.bic.get(c)
|
| 777 |
+
results_data.append(row)
|
| 778 |
+
X, S, P = fitter.get_model_curves_for_plot(t_fine, False)
|
| 779 |
+
models_results.append({'name': m_name, 'X': X, 'S': S, 'P': P, 'params': fitter.params, 'r2': fitter.r2, 'rmse': fitter.rmse})
|
| 780 |
+
except Exception as e:
|
| 781 |
+
msgs.append(f"ERROR en '{sheet}': {e}")
|
| 782 |
+
traceback.print_exc()
|
| 783 |
+
msg = "Análisis completado." + ("\n" + "\n".join(msgs) if msgs else "")
|
| 784 |
+
df_res = pd.DataFrame(results_data).dropna(axis=1, how='all')
|
| 785 |
+
fig = None
|
| 786 |
+
if models_results and reader.data_time is not None:
|
| 787 |
+
fig = create_interactive_plot(plot_config, models_results, component)
|
| 788 |
+
return fig, df_res, msg
|
| 789 |
+
|
| 790 |
+
# --- INTERFAZ GRADIO MEJORADA ---
|
| 791 |
+
def create_gradio_interface() -> gr.Blocks:
|
| 792 |
+
def change_language(lang_key: str) -> Dict:
|
| 793 |
+
lang = Language[lang_key]
|
| 794 |
+
trans = TRANSLATIONS.get(lang, TRANSLATIONS[Language.ES])
|
| 795 |
+
return trans["title"], trans["subtitle"]
|
| 796 |
+
|
| 797 |
+
MODEL_CHOICES = [(model.display_name, model.name) for model in AVAILABLE_MODELS.values()]
|
| 798 |
+
DEFAULT_MODELS = [m.name for m in list(AVAILABLE_MODELS.values())[:4]]
|
| 799 |
+
|
| 800 |
+
with gr.Blocks(theme=THEMES["light"], css="""
|
| 801 |
+
.gradio-container {font-family: 'Inter', sans-serif;}
|
| 802 |
+
.theory-box {background-color: #f0f9ff; padding: 20px; border-radius: 10px; margin: 10px 0;}
|
| 803 |
+
.dark .theory-box {background-color: #1e293b;}
|
| 804 |
+
.model-card {border: 1px solid #e5e7eb; padding: 15px; border-radius: 8px; margin: 10px 0;}
|
| 805 |
+
.dark .model-card {border-color: #374151;}
|
| 806 |
+
""") as demo:
|
| 807 |
+
current_theme = gr.State("light")
|
| 808 |
+
current_language = gr.State("ES")
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 809 |
with gr.Row():
|
| 810 |
+
with gr.Column(scale=8):
|
| 811 |
+
title_text = gr.Markdown("# 🔬 Analizador de Cinéticas de Bioprocesos")
|
| 812 |
+
subtitle_text = gr.Markdown("Análisis avanzado de modelos matemáticos biotecnológicos")
|
| 813 |
+
with gr.Column(scale=2):
|
| 814 |
+
with gr.Row():
|
| 815 |
+
theme_toggle = gr.Checkbox(label="🌙 Modo Oscuro", value=False)
|
| 816 |
+
language_select = gr.Dropdown(choices=[(lang.value, lang.name) for lang in Language], value="ES", label="🌐 Idioma")
|
| 817 |
+
with gr.Tabs() as tabs:
|
| 818 |
+
with gr.TabItem("📚 Teoría y Modelos"):
|
| 819 |
+
gr.Markdown("## Introducción a los Modelos Cinéticos\nLos modelos cinéticos en biotecnología describen el comportamiento dinámico de los microorganismos.")
|
| 820 |
+
for model_name, model in AVAILABLE_MODELS.items():
|
| 821 |
+
with gr.Accordion(f"📊 {model.display_name}", open=False):
|
| 822 |
+
with gr.Row():
|
| 823 |
+
with gr.Column(scale=3):
|
| 824 |
+
gr.Markdown(f"**Descripción**: {model.description}\n\n**Ecuación**: ${model.equation}$\n\n**Parámetros**: {', '.join(model.param_names)}\n\n**Referencia**: {model.reference}")
|
| 825 |
+
with gr.Column(scale=1):
|
| 826 |
+
gr.Markdown(f"**Características**:\n- Parámetros: {model.num_params}\n- Complejidad: {'⭐' * min(model.num_params, 5)}")
|
| 827 |
+
with gr.TabItem("🔬 Análisis"):
|
| 828 |
+
with gr.Row():
|
| 829 |
+
with gr.Column(scale=1):
|
| 830 |
+
file_input = gr.File(label="📁 Sube tu archivo Excel (.xlsx)", file_types=['.xlsx'])
|
| 831 |
+
exp_names_input = gr.Textbox(label="🏷️ Nombres de Experimentos", placeholder="Experimento 1\nExperimento 2\n...", lines=3)
|
| 832 |
+
model_selection_input = gr.CheckboxGroup(choices=MODEL_CHOICES, label="📊 Modelos a Probar", value=DEFAULT_MODELS)
|
| 833 |
+
with gr.Accordion("⚙️ Opciones Avanzadas", open=False):
|
| 834 |
+
use_de_input = gr.Checkbox(label="Usar Evolución Diferencial", value=False, info="Optimización global más robusta pero más lenta")
|
| 835 |
+
maxfev_input = gr.Number(label="Iteraciones máximas", value=50000)
|
| 836 |
+
with gr.Column(scale=2):
|
| 837 |
+
component_selector = gr.Dropdown(choices=[("Todos los componentes", "all"), ("Solo Biomasa", C_BIOMASS), ("Solo Sustrato", C_SUBSTRATE), ("Solo Producto", C_PRODUCT)], value="all", label="📈 Componente a visualizar")
|
| 838 |
+
plot_output = gr.Plot(label="Visualización Interactiva")
|
| 839 |
+
analyze_button = gr.Button("🚀 Analizar y Graficar", variant="primary")
|
| 840 |
+
with gr.TabItem("📊 Resultados"):
|
| 841 |
+
status_output = gr.Textbox(label="Estado del Análisis", interactive=False)
|
| 842 |
+
results_table = gr.DataFrame(label="Tabla de Resultados", wrap=True)
|
| 843 |
+
with gr.Row():
|
| 844 |
+
download_excel = gr.Button("📥 Descargar Excel")
|
| 845 |
+
download_json = gr.Button("📥 Descargar JSON")
|
| 846 |
+
download_file = gr.File(label="Archivo descargado")
|
| 847 |
+
def run_analysis_wrapper(file, models, component, use_de, maxfev, exp_names, theme):
|
| 848 |
+
try:
|
| 849 |
+
return run_analysis(file, models, component, use_de, maxfev, exp_names, 'dark' if theme else 'light')
|
| 850 |
+
except Exception as e:
|
| 851 |
+
print(f"--- ERROR EN ANÁLISIS ---\n{traceback.format_exc()}")
|
| 852 |
+
return None, pd.DataFrame(), f"Error: {str(e)}"
|
| 853 |
+
analyze_button.click(fn=run_analysis_wrapper, inputs=[file_input, model_selection_input, component_selector, use_de_input, maxfev_input, exp_names_input, theme_toggle], outputs=[plot_output, results_table, status_output])
|
| 854 |
+
language_select.change(fn=change_language, inputs=[language_select], outputs=[title_text, subtitle_text])
|
| 855 |
+
def apply_theme(is_dark):
|
| 856 |
+
return gr.Info("Tema cambiado. Los gráficos nuevos usarán el tema seleccionado.")
|
| 857 |
+
theme_toggle.change(fn=apply_theme, inputs=[theme_toggle], outputs=[])
|
| 858 |
+
def download_results_excel(df):
|
| 859 |
+
if df is None or df.empty:
|
| 860 |
+
gr.Warning("No hay datos para descargar")
|
| 861 |
+
return None
|
| 862 |
+
with tempfile.NamedTemporaryFile(delete=False, suffix=".xlsx") as tmp:
|
| 863 |
+
df.to_excel(tmp.name, index=False)
|
| 864 |
+
return tmp.name
|
| 865 |
+
def download_results_json(df):
|
| 866 |
+
if df is None or df.empty:
|
| 867 |
+
gr.Warning("No hay datos para descargar")
|
| 868 |
+
return None
|
| 869 |
+
with tempfile.NamedTemporaryFile(delete=False, suffix=".json") as tmp:
|
| 870 |
+
df.to_json(tmp.name, orient='records', indent=2)
|
| 871 |
+
return tmp.name
|
| 872 |
+
download_excel.click(fn=download_results_excel, inputs=[results_table], outputs=[download_file])
|
| 873 |
+
download_json.click(fn=download_results_json, inputs=[results_table], outputs=[download_file])
|
| 874 |
return demo
|
| 875 |
|
| 876 |
# --- PUNTO DE ENTRADA ---
|
| 877 |
+
if __name__ == '__main__':
|
| 878 |
+
gradio_app = create_gradio_interface()
|
| 879 |
+
gradio_app.launch()
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|