我必须通过改变L值来测量所需的时间,因此我想优化我的代码。我必须做的是填充一个立方体框(LxLxL),其直径d的周期点(x,y,z)是相同的。到目前为止,这就是我所拥有的:
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):
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
有任何想法或建议吗?提前谢谢!
答案 0 :(得分:3)
可以做几件事:第一,从数据生成中分离数据格式,第二,使用a cleaner iteration approach。在第一个近似中,这将是这样的:
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()