Update optimize.py
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@@ -1,20 +1,33 @@
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import numpy as np
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from scipy.optimize import least_squares
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# Эталонные значения параметров
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K1_REFERENCE = 0.577
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K2_REFERENCE = 0.422
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REFERENCE_K1 = 0.577
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REFERENCE_K2 = 0.422
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TIMES = np.linspace(0.0, 10.0, 101)
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SUBSTEPS = 10
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# Диапазоны из задания
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K1_BOUNDS = (1e-5, 1e2)
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K2_BOUNDS = (1e-2, 1.0)
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T_BEGIN = 0.0
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T_END = 10.0
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H = 0.1
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def analytical_solution(t, k1, k2):
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"""
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Аналитическое решение задачи Коши.
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"""
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t = np.asarray(t, dtype=float)
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def analytical(t, k1, k2):
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x1 = np.exp(-k1 * t)
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if k1 == k2:
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if np.isclose(k1, k2):
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x2 = k1 * t * np.exp(-k1 * t)
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else:
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x2 = k1 / (k2 - k1) * (
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np.exp(-k1 * t) - np.exp(-k2 * t)
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x2 = (
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k1 / (k2 - k1)
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* (np.exp(-k1 * t) - np.exp(-k2 * t))
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)
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x3 = 1.0 - x1 - x2
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@@ -22,90 +35,102 @@ def analytical(t, k1, k2):
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return np.column_stack((x1, x2, x3))
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def solve_rk4(k1, k2):
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def rhs(x):
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x1, x2, x3 = x
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def derivative(state, k1, k2):
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"""
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Правая часть системы дифференциальных уравнений.
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"""
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x1, x2, x3 = state
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return np.array([
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-k1 * x1,
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k1 * x1 - k2 * x2,
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k2 * x2,
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k2 * x2
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])
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state = np.array([1.0, 0.0, 0.0])
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solution = np.empty((len(TIMES), 3))
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solution[0] = state
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def rk4_step(state, h, k1, k2):
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"""
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Один шаг метода Рунге--Кутты четвёртого порядка.
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"""
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q1 = derivative(state, k1, k2)
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q2 = derivative(state + h * q1 / 2.0, k1, k2)
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q3 = derivative(state + h * q2 / 2.0, k1, k2)
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q4 = derivative(state + h * q3, k1, k2)
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for j in range(1, len(TIMES)):
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h = (TIMES[j] - TIMES[j - 1]) / SUBSTEPS
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return state + h / 6.0 * (q1 + 2.0 * q2 + 2.0 * q3 + q4)
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for _ in range(SUBSTEPS):
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q1 = rhs(state)
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q2 = rhs(state + h * q1 / 2.0)
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q3 = rhs(state + h * q2 / 2.0)
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q4 = rhs(state + h * q3)
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state = state + h / 6.0 * (
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q1 + 2.0 * q2 + 2.0 * q3 + q4
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def rk4_solution(t, k1, k2):
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"""
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Решение задачи Коши методом RK4.
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"""
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solution = np.zeros((len(t), 3), dtype=float)
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solution[0] = [1.0, 0.0, 0.0]
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for index in range(1, len(t)):
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h = t[index] - t[index - 1]
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solution[index] = rk4_step(
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solution[index - 1],
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h,
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k1,
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k2
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)
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solution[j] = state
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return solution
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def residuals(parameters, reference):
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# Моменты времени из задания:
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# tj = 0.1j, j = 0, ..., 100
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time = np.linspace(T_BEGIN, T_END, 101)
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# Эталонные данные
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reference_solution = analytical_solution(time, K1_REFERENCE, K2_REFERENCE)
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def residuals(parameters):
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"""
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Вектор невязок между моделью и эталонными данными.
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"""
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k1, k2 = parameters
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calculated = solve_rk4(k1, k2)
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numerical_solution = rk4_solution(time, k1, k2)
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return (calculated - reference).ravel()
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# Получается вектор из 101 * 3 = 303 невязок
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return (numerical_solution - reference_solution).ravel()
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def main():
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reference = analytical(TIMES, REFERENCE_K1, REFERENCE_K2)
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# Начальное приближение
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initial_parameters = np.array([0.3, 0.7])
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result = least_squares(
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fun=residuals,
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x0=[0.3, 0.7],
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args=(reference,),
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residuals,
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initial_parameters,
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bounds=(
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[1e-5, 0.01],
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[100.0, 1.0],
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),
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method="trf",
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max_nfev=200,
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verbose=1,
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[K1_BOUNDS[0], K2_BOUNDS[0]],
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[K1_BOUNDS[1], K2_BOUNDS[1]]
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)
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)
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k1_found, k2_found = result.x
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# result.x - solution
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found_k1, found_k2 = result.x
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absolute_error_k1 = abs(k1_found - REFERENCE_K1)
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absolute_error_k2 = abs(k2_found - REFERENCE_K2)
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absolute_error_k1 = abs(found_k1 - K1_REFERENCE)
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absolute_error_k2 = abs(found_k2 - K2_REFERENCE)
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relative_error_k1 = absolute_error_k1 / REFERENCE_K1 * 100
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relative_error_k2 = absolute_error_k2 / REFERENCE_K2 * 100
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relative_error_k1 = absolute_error_k1 / K1_REFERENCE * 100.0
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relative_error_k2 = absolute_error_k2 / K2_REFERENCE * 100.0
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criterion_value = np.sum(result.fun ** 2)
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sum_squared_errors = np.sum(result.fun ** 2)
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rmse = np.sqrt(np.mean(result.fun ** 2))
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print("Results")
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print(f"Found k1:{found_k1:.4f}")
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print(f"Theoretical k1:{K1_REFERENCE:.4f}")
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print(f"Absolute error of k1:{absolute_error_k1:.4e}")
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print(f"Relative error of k1:{relative_error_k1:.4e} %")
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print()
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print(f"\nk1 = {k1_found:.4f}")
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print(f"k2 = {k2_found:.4f}")
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print(f"\nАбсолютное отклонение k1: {absolute_error_k1:.6e}")
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print(f"Абсолютное отклонение k2: {absolute_error_k2:.6e}")
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print(f"\nОтносительное отклонение k1: {relative_error_k1:.6e}%")
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print(f"Относительное отклонение k2: {relative_error_k2:.6e}%")
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print(f"\nСумма квадратов отклонений: {sum_squared_errors:.6e}")
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print(f"RMSE: {rmse:.6e}")
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if not result.success:
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print("\nПоиск завершён без подтверждённой сходимости.")
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if __name__ == "__main__":
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main()
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print(f"Found k2:{found_k2:.4f}")
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print(f"Theoretical k2:{K2_REFERENCE:.4f}")
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print(f"Absolute error of k2:{absolute_error_k2:.4e}")
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print(f"Relative error of k2:{relative_error_k2:.4e} %")
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print()
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