OptiTec / app.py
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import numpy as np
import pandas as pd
import statsmodels.formula.api as smf
import statsmodels.api as sm
import plotly.graph_objects as go
from plotly.subplots import make_subplots
from scipy.optimize import minimize
import plotly.express as px
from scipy.stats import t, f
import gradio as gr
import io
import os
from zipfile import ZipFile
class RSM_BoxBehnken:
def __init__(self, data, x1_name, x2_name, x3_name, y_name, x1_levels, x2_levels, x3_levels):
self.data = data.copy()
self.model = None
self.model_simplified = None
self.optimized_results = None
self.optimal_levels = None
self.x1_name = x1_name
self.x2_name = x2_name
self.x3_name = x3_name
self.y_name = y_name
# Niveles originales de las variables
self.x1_levels = x1_levels
self.x2_levels = x2_levels
self.x3_levels = x3_levels
def get_levels(self, variable_name):
if variable_name == self.x1_name:
return self.x1_levels
elif variable_name == self.x2_name:
return self.x2_levels
elif variable_name == self.x3_name:
return self.x3_levels
else:
raise ValueError(f"Variable desconocida: {variable_name}")
def fit_model(self):
formula = f'{self.y_name} ~ {self.x1_name} + {self.x2_name} + {self.x3_name} + ' \
f'I({self.x1_name}**2) + I({self.x2_name}**2) + I({self.x3_name}**2) + ' \
f'{self.x1_name}:{self.x2_name} + {self.x1_name}:{self.x3_name} + {self.x2_name}:{self.x3_name}'
self.model = smf.ols(formula, data=self.data).fit()
print("Modelo Completo:")
print(self.model.summary())
return self.model, self.pareto_chart(self.model, "Pareto - Modelo Completo")
def fit_simplified_model(self):
formula = f'{self.y_name} ~ {self.x1_name} + {self.x2_name} + ' \
f'I({self.x1_name}**2) + I({self.x2_name}**2) + I({self.x3_name}**2)'
self.model_simplified = smf.ols(formula, data=self.data).fit()
print("\nModelo Simplificado:")
print(self.model_simplified.summary())
return self.model_simplified, self.pareto_chart(self.model_simplified, "Pareto - Modelo Simplificado")
def optimize(self, method='Nelder-Mead'):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return
def objective_function(x):
return -self.model_simplified.predict(pd.DataFrame({self.x1_name: [x[0]], self.x2_name: [x[1]], self.x3_name: [x[2]]}))
bounds = [(-1, 1), (-1, 1), (-1, 1)]
x0 = [0, 0, 0]
self.optimized_results = minimize(objective_function, x0, method=method, bounds=bounds)
self.optimal_levels = self.optimized_results.x
optimal_levels_natural = [
round(self.coded_to_natural(self.optimal_levels[0], self.x1_name), 3),
round(self.coded_to_natural(self.optimal_levels[1], self.x2_name), 3),
round(self.coded_to_natural(self.optimal_levels[2], self.x3_name), 3)
]
optimization_table = pd.DataFrame({
'Variable': [self.x1_name, self.x2_name, self.x3_name],
'Nivel 脫ptimo (Natural)': optimal_levels_natural,
'Nivel 脫ptimo (Codificado)': [round(x, 3) for x in self.optimal_levels]
})
return optimization_table
def plot_rsm_individual(self, fixed_variable, fixed_level):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return None
varying_variables = [var for var in [self.x1_name, self.x2_name, self.x3_name] if var != fixed_variable]
x_natural_levels = self.get_levels(varying_variables[0])
y_natural_levels = self.get_levels(varying_variables[1])
x_range_natural = np.linspace(x_natural_levels[0], x_natural_levels[-1], 100)
y_range_natural = np.linspace(y_natural_levels[0], y_natural_levels[-1], 100)
x_grid_natural, y_grid_natural = np.meshgrid(x_range_natural, y_range_natural)
x_grid_coded = self.natural_to_coded(x_grid_natural, varying_variables[0])
y_grid_coded = self.natural_to_coded(y_grid_natural, varying_variables[1])
prediction_data = pd.DataFrame({
varying_variables[0]: x_grid_coded.flatten(),
varying_variables[1]: y_grid_coded.flatten(),
})
prediction_data[fixed_variable] = self.natural_to_coded(fixed_level, fixed_variable)
z_pred = self.model_simplified.predict(prediction_data).values.reshape(x_grid_coded.shape)
varying_variables = [var for var in [self.x1_name, self.x2_name, self.x3_name] if var != fixed_variable]
fixed_level_coded = self.natural_to_coded(fixed_level, fixed_variable)
subset_data = self.data[np.isclose(self.data[fixed_variable], fixed_level_coded)]
valid_levels = [-1, 0, 1]
experiments_data = subset_data[
subset_data[varying_variables[0]].isin(valid_levels) &
subset_data[varying_variables[1]].isin(valid_levels)
]
experiments_x_natural = experiments_data[varying_variables[0]].apply(lambda x: self.coded_to_natural(x, varying_variables[0]))
experiments_y_natural = experiments_data[varying_variables[1]].apply(lambda x: self.coded_to_natural(x, varying_variables[1]))
fig = go.Figure(data=[go.Surface(z=z_pred, x=x_grid_natural, y=y_grid_natural, colorscale='Viridis', opacity=0.7, showscale=True)])
for i in range(x_grid_natural.shape[0]):
fig.add_trace(go.Scatter3d(
x=x_grid_natural[i, :],
y=y_grid_natural[i, :],
z=z_pred[i, :],
mode='lines',
line=dict(color='gray', width=2),
showlegend=False,
hoverinfo='skip'
))
for j in range(x_grid_natural.shape[1]):
fig.add_trace(go.Scatter3d(
x=x_grid_natural[:, j],
y=y_grid_natural[:, j],
z=z_pred[:, j],
mode='lines',
line=dict(color='gray', width=2),
showlegend=False,
hoverinfo='skip'
))
colors = ['red', 'blue', 'green', 'purple', 'orange', 'yellow', 'cyan', 'magenta']
point_labels = []
for i, row in experiments_data.iterrows():
point_labels.append(f"{row[self.y_name]:.2f}")
fig.add_trace(go.Scatter3d(
x=experiments_x_natural,
y=experiments_y_natural,
z=experiments_data[self.y_name],
mode='markers+text',
marker=dict(size=4, color=colors[:len(experiments_x_natural)]),
text=point_labels,
textposition='top center',
name='Experimentos'
))
fig.update_layout(
scene=dict(
xaxis_title=varying_variables[0] + " (g/L)",
yaxis_title=varying_variables[1] + " (g/L)",
zaxis_title=self.y_name,
),
title=f"{self.y_name} vs {varying_variables[0]} y {varying_variables[1]}<br><sup>{fixed_variable} fijo en {fixed_level:.2f} (g/L) (Modelo Simplificado)</sup>",
height=800,
width=1000,
showlegend=True
)
return fig
def generate_all_plots(self):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return
levels_to_plot_natural = {
self.x1_name: self.x1_levels,
self.x2_name: self.x2_levels,
self.x3_name: self.x3_levels
}
figs = []
for fixed_variable in [self.x1_name, self.x2_name, self.x3_name]:
for level in levels_to_plot_natural[fixed_variable]:
fig = self.plot_rsm_individual(fixed_variable, level)
if fig is not None:
figs.append(fig)
return figs
def coded_to_natural(self, coded_value, variable_name):
levels = self.get_levels(variable_name)
return levels[0] + (coded_value + 1) * (levels[-1] - levels[0]) / 2
def natural_to_coded(self, natural_value, variable_name):
levels = self.get_levels(variable_name)
return -1 + 2 * (natural_value - levels[0]) / (levels[-1] - levels[0])
def pareto_chart(self, model, title):
tvalues = model.tvalues[1:]
abs_tvalues = np.abs(tvalues)
sorted_idx = np.argsort(abs_tvalues)[::-1]
sorted_tvalues = abs_tvalues[sorted_idx]
sorted_names = tvalues.index[sorted_idx]
alpha = 0.05
dof = model.df_resid
t_critical = t.ppf(1 - alpha / 2, dof)
fig = px.bar(
x=sorted_tvalues,
y=sorted_names,
orientation='h',
labels={'x': 'Efecto Estandarizado', 'y': 'T茅rmino'},
title=title
)
fig.update_yaxes(autorange="reversed")
fig.add_vline(x=t_critical, line_dash="dot",
annotation_text=f"t cr铆tico = {t_critical:.2f}",
annotation_position="bottom right")
return fig
def get_simplified_equation(self):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return None
coefficients = self.model_simplified.params
equation = f"{self.y_name} = {coefficients['Intercept']:.3f}"
for term, coef in coefficients.items():
if term != 'Intercept':
if term == f'{self.x1_name}':
equation += f" + {coef:.3f}*{self.x1_name}"
elif term == f'{self.x2_name}':
equation += f" + {coef:.3f}*{self.x2_name}"
elif term == f'{self.x3_name}':
equation += f" + {coef:.3f}*{self.x3_name}"
elif term == f'I({self.x1_name} ** 2)':
equation += f" + {coef:.3f}*{self.x1_name}^2"
elif term == f'I({self.x2_name} ** 2)':
equation += f" + {coef:.3f}*{self.x2_name}^2"
elif term == f'I({self.x3_name} ** 2)':
equation += f" + {coef:.3f}*{self.x3_name}^2"
return equation
def generate_prediction_table(self):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return None
self.data['Predicho'] = self.model_simplified.predict(self.data)
self.data['Residual'] = self.data[self.y_name] - self.data['Predicho']
prediction_table = self.data[[self.y_name, 'Predicho', 'Residual']].copy()
prediction_table[self.y_name] = prediction_table[self.y_name].round(3)
prediction_table['Predicho'] = prediction_table['Predicho'].round(3)
prediction_table['Residual'] = prediction_table['Residual'].round(3)
return prediction_table
def calculate_contribution_percentage(self):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return None
anova_table = sm.stats.anova_lm(self.model_simplified, typ=2)
ss_total = anova_table['sum_sq'].sum()
contribution_table = pd.DataFrame({
'Factor': [],
'Suma de Cuadrados': [],
'% Contribuci贸n': []
})
for index, row in anova_table.iterrows():
if index != 'Residual':
factor_name = index
if factor_name == f'I({self.x1_name} ** 2)':
factor_name = f'{self.x1_name}^2'
elif factor_name == f'I({self.x2_name} ** 2)':
factor_name = f'{self.x2_name}^2'
elif factor_name == f'I({self.x3_name} ** 2)':
factor_name = f'{self.x3_name}^2'
ss_factor = row['sum_sq']
contribution_percentage = (ss_factor / ss_total) * 100
contribution_table = pd.concat([contribution_table, pd.DataFrame({
'Factor': [factor_name],
'Suma de Cuadrados': [round(ss_factor, 3)],
'% Contribuci贸n': [round(contribution_percentage, 3)]
})], ignore_index=True)
return contribution_table
def calculate_detailed_anova(self):
if self.model_simplified is None:
print("Error: Ajusta el modelo simplificado primero.")
return None
formula_reduced = f'{self.y_name} ~ {self.x1_name} + {self.x2_name} + {self.x3_name} + ' \
f'I({self.x1_name}**2) + I({self.x2_name}**2) + I({self.x3_name}**2)'
model_reduced = smf.ols(formula_reduced, data=self.data).fit()
anova_reduced = sm.stats.anova_lm(model_reduced, typ=2)
ss_total = np.sum((self.data[self.y_name] - self.data[self.y_name].mean())**2)
df_total = len(self.data) - 1
ss_regression = anova_reduced['sum_sq'][:-1].sum()
df_regression = len(anova_reduced) - 1
ss_residual = self.model_simplified.ssr
df_residual = self.model_simplified.df_resid
replicas = self.data[self.data.duplicated(subset=[self.x1_name, self.x2_name, self.x3_name], keep=False)]
ss_pure_error = replicas.groupby([self.x1_name, self.x2_name, self.x3_name])[self.y_name].var().sum()
df_pure_error = len(replicas) - len(replicas.groupby([self.x1_name, self.x2_name, self.x3_name]))
ss_lack_of_fit = ss_residual - ss_pure_error
df_lack_of_fit = df_residual - df_pure_error
ms_regression = ss_regression / df_regression
ms_residual = ss_residual / df_residual
ms_lack_of_fit = ss_lack_of_fit / df_lack_of_fit
ms_pure_error = ss_pure_error / df_pure_error
f_lack_of_fit = ms_lack_of_fit / ms_pure_error
p_lack_of_fit = 1 - f.cdf(f_lack_of_fit, df_lack_of_fit, df_pure_error)
detailed_anova_table = pd.DataFrame({
'Fuente de Variaci贸n': ['Regresi贸n', 'Residual', 'Falta de Ajuste', 'Error Puro', 'Total'],
'Suma de Cuadrados': [round(ss_regression, 3), round(ss_residual, 3), round(ss_lack_of_fit, 3), round(ss_pure_error, 3), round(ss_total, 3)],
'Grados de Libertad': [df_regression, df_residual, df_lack_of_fit, df_pure_error, df_total],
'Cuadrado Medio': [round(ms_regression, 3), round(ms_residual, 3), round(ms_lack_of_fit, 3), round(ms_pure_error, 3), np.nan],
'F': [np.nan, np.nan, round(f_lack_of_fit, 3), np.nan, np.nan],
'Valor p': [np.nan, np.nan, round(p_lack_of_fit, 3), np.nan, np.nan]
})
ss_curvature = anova_reduced['sum_sq'][f'I({self.x1_name} ** 2)'] + anova_reduced['sum_sq'][f'I({self.x2_name} ** 2)'] + anova_reduced['sum_sq'][f'I({self.x3_name} ** 2)']
df_curvature = 3
detailed_anova_table.loc[len(detailed_anova_table)] = ['Curvatura', round(ss_curvature, 3), df_curvature, round(ss_curvature / df_curvature, 3), np.nan, np.nan]
detailed_anova_table = detailed_anova_table.reindex([0, 5, 1, 2, 3, 4])
detailed_anova_table = detailed_anova_table.reset_index(drop=True)
return detailed_anova_table
# --- Funciones para la interfaz de Gradio ---
def load_data(x1_name, x2_name, x3_name, y_name, x1_levels_str, x2_levels_str, x3_levels_str, data_str):
try:
x1_levels = [float(x.strip()) for x in x1_levels_str.split(',')]
x2_levels = [float(x.strip()) for x in x2_levels_str.split(',')]
x3_levels = [float(x.strip()) for x in x3_levels_str.split(',')]
data_list = [row.split(',') for row in data_str.strip().split('\n')]
column_names = ['Exp.', x1_name, x2_name, x3_name, y_name]
data = pd.DataFrame(data_list, columns=column_names)
data = data.apply(pd.to_numeric, errors='coerce')
if not all(col in data.columns for col in column_names):
raise ValueError("El formato de los datos no es correcto.")
global rsm
rsm = RSM_BoxBehnken(data, x1_name, x2_name, x3_name, y_name, x1_levels, x2_levels, x3_levels)
return data, x1_name, x2_name, x3_name, y_name, x1_levels, x2_levels, x3_levels, gr.update(visible=True)
except Exception as e:
return None, "", "", "", "", [], [], [], gr.update(visible=False), f"Error: {e}"
def fit_and_optimize_model():
if 'rsm' not in globals():
return None, None, None, None, None, None, "Error: Carga los datos primero."
model_completo, pareto_completo = rsm.fit_model()
model_simplificado, pareto_simplificado = rsm.fit_simplified_model()
optimization_table = rsm.optimize()
equation = rsm.get_simplified_equation()
prediction_table = rsm.generate_prediction_table()
contribution_table = rsm.calculate_contribution_percentage()
anova_table = rsm.calculate_detailed_anova()
equation_formatted = equation.replace(" + ", "<br>+ ").replace(" ** ", "^").replace("*", " 脳 ")
equation_formatted = f"### Ecuaci贸n del Modelo Simplificado:<br>{equation_formatted}"
return model_completo.summary().as_html(), pareto_completo, model_simplificado.summary().as_html(), pareto_simplificado, equation_formatted, optimization_table, prediction_table, contribution_table, anova_table
def generate_rsm_plot(fixed_variable, fixed_level):
if 'rsm' not in globals():
return None, "Error: Carga los datos primero."
# Obtener todas las gr谩ficas
all_figs = rsm.generate_all_plots()
# Convertir la figura seleccionada a bytes
img_bytes = all_figs[0].to_image(format="png")
# Devolver la lista de figuras y la imagen en bytes
return all_figs, img_bytes
# Funci贸n para descargar el Excel con todas las tablas
def download_excel():
if 'rsm' not in globals():
return None, "Error: Carga los datos y ajusta el modelo primero."
output = io.BytesIO()
with pd.ExcelWriter(output, engine='xlsxwriter') as writer:
rsm.data.to_excel(writer, sheet_name='Datos', index=False)
rsm.generate_prediction_table().to_excel(writer, sheet_name='Predicciones', index=False)
rsm.optimize().to_excel(writer, sheet_name='Optimizaci贸n', index=False)
rsm.calculate_contribution_percentage().to_excel(writer, sheet_name='Contribuci贸n', index=False)
rsm.calculate_detailed_anova().to_excel(writer, sheet_name='ANOVA', index=False)
output.seek(0)
# Modificar para usar gr.File
return gr.File(value=output, visible=True, filename="resultados_rsm.xlsx")
# Funci贸n para descargar las im谩genes
def download_images():
if 'rsm' not in globals():
return None, "Error: Carga los datos y ajusta el modelo primero."
zip_output = io.BytesIO()
with ZipFile(zip_output, 'w') as zipf:
for fixed_variable in [rsm.x1_name, rsm.x2_name, rsm.x3_name]:
for level in rsm.get_levels(fixed_variable):
fig = rsm.plot_rsm_individual(fixed_variable, level)
img_bytes = fig.to_image(format="png")
img_path = f"{fixed_variable}_{level}.png"
zipf.writestr(img_path, img_bytes)
zip_output.seek(0)
return gr.File(value=zip_output, visible=True, filename="graficos_rsm.zip")
# --- Crear la interfaz de Gradio ---
with gr.Blocks() as demo:
gr.Markdown("# Optimizaci贸n de la producci贸n de AIA usando RSM Box-Behnken")
with gr.Row():
with gr.Column():
gr.Markdown("## Configuraci贸n del Dise帽o")
x1_name_input = gr.Textbox(label="Nombre de la Variable X1 (ej. Glucosa)", value="Glucosa")
x2_name_input = gr.Textbox(label="Nombre de la Variable X2 (ej. Extracto de Levadura)", value="Extracto_de_Levadura")
x3_name_input = gr.Textbox(label="Nombre de la Variable X3 (ej. Tript贸fano)", value="Triptofano")
y_name_input = gr.Textbox(label="Nombre de la Variable Dependiente (ej. AIA (ppm))", value="AIA_ppm")
x1_levels_input = gr.Textbox(label="Niveles de X1 (separados por comas)", value="1, 3.5, 5.5")
x2_levels_input = gr.Textbox(label="Niveles de X2 (separados por comas)", value="0.03, 0.2, 0.3")
x3_levels_input = gr.Textbox(label="Niveles de X3 (separados por comas)", value="0.4, 0.65, 0.9")
data_input = gr.Textbox(label="Datos del Experimento (formato CSV)", lines=5, value="""1,-1,-1,0,166.594
2,1,-1,0,177.557
3,-1,1,0,127.261
4,1,1,0,147.573
5,-1,0,-1,188.883
6,1,0,-1,224.527
7,-1,0,1,190.238
8,1,0,1,226.483
9,0,-1,-1,195.550
10,0,1,-1,149.493
11,0,-1,1,187.683
12,0,1,1,148.621
13,0,0,0,278.951
14,0,0,0,297.238
15,0,0,0,280.896""")
load_button = gr.Button("Cargar Datos")
with gr.Column():
gr.Markdown("## Datos Cargados")
data_output = gr.Dataframe(label="Tabla de Datos")
# Hacer que la secci贸n de an谩lisis sea visible solo despu茅s de cargar los datos
with gr.Row(visible=False) as analysis_row:
with gr.Column():
fit_button = gr.Button("Ajustar Modelo y Optimizar")
gr.Markdown("**Modelo Completo**")
model_completo_output = gr.HTML()
pareto_completo_output = gr.Plot()
gr.Markdown("**Modelo Simplificado**")
model_simplificado_output = gr.HTML()
pareto_simplificado_output = gr.Plot()
equation_output = gr.HTML()
optimization_table_output = gr.Dataframe(label="Tabla de Optimizaci贸n")
prediction_table_output = gr.Dataframe(label="Tabla de Predicciones")
contribution_table_output = gr.Dataframe(label="Tabla de % de Contribuci贸n")
anova_table_output = gr.Dataframe(label="Tabla ANOVA Detallada")
# Botones de descarga
with gr.Row():
download_excel_button = gr.Button("Descargar Tablas en Excel")
download_images_button = gr.Button("Descargar Gr谩ficos en ZIP")
excel_file_output = gr.File(label="Descargar Excel")
zip_file_output = gr.File(label="Descargar ZIP")
with gr.Column():
gr.Markdown("## Generar Gr谩ficos de Superficie de Respuesta")
fixed_variable_input = gr.Dropdown(label="Variable Fija", choices=["Glucosa", "Extracto_de_Levadura", "Triptofano"], value="Glucosa")
fixed_level_input = gr.Slider(label="Nivel de Variable Fija", minimum=0, maximum=1, step=0.01, value=0.5)
plot_button = gr.Button("Generar Gr谩fico")
# Usar Gallery para mostrar las im谩genes
gallery = gr.Gallery(label="Gr谩ficos RSM").style(preview=False, grid=(3,3), height="auto")
image_output = gr.Image(label="Descargar Gr谩fico")
load_button.click(
load_data,
inputs=[x1_name_input, x2_name_input, x3_name_input, y_name_input, x1_levels_input, x2_levels_input, x3_levels_input, data_input],
outputs=[data_output, x1_name_input, x2_name_input, x3_name_input, y_name_input, x1_levels_input, x2_levels_input, x3_levels_input, analysis_row]
)
fit_button.click(fit_and_optimize_model, outputs=[model_completo_output, pareto_completo_output, model_simplificado_output, pareto_simplificado_output, equation_output, optimization_table_output, prediction_table_output, contribution_table_output, anova_table_output])
plot_button.click(generate_rsm_plot, inputs=[fixed_variable_input, fixed_level_input], outputs=[gallery, image_output])
# Asociar las funciones de descarga a los botones
download_excel_button.click(download_excel, outputs=excel_file_output)
download_images_button.click(download_images, outputs=zip_file_output)
# Ejemplo de uso
gr.Markdown("## Ejemplo de uso")
gr.Markdown("1. Introduce los nombres de las variables y sus niveles en las cajas de texto correspondientes.")
gr.Markdown("2. Copia y pega los datos del experimento en la caja de texto 'Datos del Experimento'.")
gr.Markdown("3. Haz clic en 'Cargar Datos' para cargar los datos en la tabla.")
gr.Markdown("4. Haz clic en 'Ajustar Modelo y Optimizar' para ajustar el modelo y encontrar los niveles 贸ptimos de los factores.")
gr.Markdown("5. Selecciona una variable fija y su nivel en los controles deslizantes.")
gr.Markdown("6. Haz clic en 'Generar Gr谩fico' para generar un gr谩fico de superficie de respuesta.")
gr.Markdown("7. Haz clic en 'Descargar Tablas en Excel' para obtener un archivo .xlsx con todas las tablas generadas.")
gr.Markdown("8. Haz clic en 'Descargar Gr谩ficos en ZIP' para obtener un archivo .zip con todas las im谩genes de los gr谩ficos.")
demo.launch()