硼烷的styx参数计算简易程序

根据规则计算出硼烷的styx参数，未包含C，你可以使用加电子来模拟。

三个参数分别是硼的个数，氢的个数，负电荷的个数。

具体请见http://47.122.18.217:8502/

（注意，本程序未经过大量验证！请手动验证！）

import numpy as np
from scipy.optimize import nnls

def calculate_styx(B, H, e):
    n=B
    m=H-n

    # Applying the provided rules
    if n< 3:
        # For n_B < 3, t = 0 and y = 0 (no BBB or BB bonds)
        t = 0
        s = n -  e / 2
        x = m - n +   e / 2
        y = n -  m / 2
    else:
        # Matrix for the coefficients
        M = np.array([
            [1, 0, 0, 1],  # s + x = m 氢原子守恒
            [1, 2, 2, 1],  # s + 2t + 2y + x = 2n + n_e 电子守恒
            [4, 6, 4, 2]   # 4s + 6t + 4y + 2x = 6n 轨道守恒（8电子规则）
        ])

        # Vector for the constants
        Bond = np.array([m, 2 * n + e, 6 * n])

        # Solve using non-negative least squares
        solution, _ = nnls(M, Bond)

        # Extracting the parameters and rounding them to nearest integers
        s, t, y, x = np.round(solution).astype(int)

    # Check if all parameters are non-negative integers
    if all(param >= 0 for param in [s, t, y, x]):
        return {"s": s, "t": t, "y": y, "x": x}

    return "No valid STYX parameters found."

# Example calculation for a general BH compound with corrected m value
calculate_styx(4, 4, 2)