numpy genfromtxt 读取 csv 的第一个值丢失？

Question

我正在尝试使用 numpy 的 genfromtxt 将键长和能量的 csv 读取到数组中（用于生成势能表面和反应路径，所以我将使用 scipy.interpolate - 因此需要每个值...... ）。

问题是 genfromtxt 将每个 csv 输入的第一个值读取为 NaN。我该如何解决？

例如，我在 dcm_oh_lengths.csv 中有以下数据：

1.0763,1.1263,1.1763,1.2263,1.2763,1.3263,1.3763,1.4263,1.4763,1.5263,1.5763

我称之为

1.0763,1.1263,1.1763,1.2263,1.2763,1.3263,1.3763,1.4263,1.4763,1.5263,1.5763

oh_all 返回

array([   nan, 1.1263, 1.1763, 1.2263, 1.2763, 1.3263, 1.3763, 1.4263,
       1.4763, 1.5263, 1.5763])

因此第一个数据点被读取为缺失。如果我将数据更改为

,1.0763,1.1263,1.1763,1.2263,1.2763,1.3263,1.3763,1.4263,1.4763,1.5263,1.5763

然后做同样的事情返回

array([   nan, 1.0763, 1.1263, 1.1763, 1.2263, 1.2763, 1.3263, 1.3763,
       1.4263, 1.4763, 1.5263, 1.5763])

作为一个较长的示例，能量 (dcm_energies.csv) 的前几行是：

-7162979.201,-7163010.482,-7163033.634,-7163043.279,-7163060.113,-7163068.894,-7163076.255,-7163078.541,-7163080.908,-7163056.179,-7163081.743
-7163005.74,-7163031.808,-7163050.794,-7163056.603,-7163064.619,-7163070.65,-7163080.606,-7163080.682,-7163081.125,-7163052.444,-7163078.824
-7163024.746,-7163046.199,-7163061.278,-7163063.603,-7163068.336,-7163071.692,-7163079.11,-7163077.25,-7163075.861,-7163043.325,-7163070.561 (...)

并通过 genfromtxt 调用它，如上所示：

array([[         nan, -7163010.482, -7163033.634, -7163043.279,
        -7163060.113, -7163068.894, -7163076.255, -7163078.541,
        -7163080.908, -7163056.179, -7163081.743],
       [-7163005.74 , -7163031.808, -7163050.794, -7163056.603,
        -7163064.619, -7163070.65 , -7163080.606, -7163080.682,
        -7163081.125, -7163052.444, -7163078.824],
       [-7163024.746, -7163046.199, -7163061.278, -7163063.603,
        -7163068.336, -7163071.692, -7163079.11 , -7163077.25 ,
        -7163075.861, -7163043.325, -7163070.561], (...)

Answer 1

我的猜测是该文件以“字节顺序标记”(BOM)开头。文件是如何创建的？

尝试这个：

with open('dcm_oh_lengths.csv', 'r', encoding='utf-8-sig') as f: 
    oh_all = np.genfromtxt(f, dtype=float, delimiter=',')