重新编写此代码的有效方法? [英] Efficient way to re-write this code?

问题描述

我必须测量不同 L 值所花费的时间，因此我想优化我的代码.我必须做的是用直径为 d 的周期点 (x,y,z) 填充一个立方体 (LxLxL).到目前为止，这是我所拥有的:

I have to measure the time it takes with varying L values so I want to optimize my code. What I had to do is fill a cubic box (LxLxL) with periodic points (x,y,z) of diameter d that are identical. So far this is what i have:

L=10
d=2

x,y,z = 0,0,0
counter=0

with open("question1.xyz","w") as f:
    while x<=L-d:
        while y<=L-d:
            while z<=L-d:
                f.write('H ')
                f.write('%f ' %x )
                f.write('%f ' %y )
                f.write('%f\n' %z )
                counter=counter+1
                z=z+d
            z=0
            y=y+d
        z,y=0,0
        x=x+d

然后我必须输出这种格式的文件(.xyz 文件):

I then have to output the file (the .xyz file) that is in this format:

H 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.000000
H 0.000000 0.000000 2.000000
H 0.000000 0.000000 3.000000
H 0.000000 0.000000 4.000000

有什么想法或建议吗?提前致谢！

Any ideas or suggestions? Thanks in advance!

推荐答案

有几件事可以做:首先，将数据格式化与数据生成分开，其次，使用 更简洁的迭代方法.在第一个近似中，将是这样的:

Several things can be done: first, separate data formatting from data generation, second, use a cleaner iteration approach. In the first approximation that would be something like this:

from itertools import product

def iterate_3d(size, step=1):
    """ Generate the data using the standard lib """
    # an iterable range between 0 and `size` with `step`, not including size
    vals = xrange(0, size, step)  

    return product(vals, repeat=3)  # replaces your nested loops


def save(filename, data):    
    """ Format and save the data, which is a sequence of (x, y, z) tuples """
    with open(filename, "w") as f:
        for x, y, z in data:
            f.write("H %f %f %f\n" % (x, y, z))

def main():
    data = iterate_3d(10, 2)
    save("question1.xyz", data)


if __name__=='__main__':
    main()

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