python - 更新 3D 数组时的意外行为

Question

实际上，问题是我试图获取一个单元格中原子位置的列表并构建一个相应的 super 单元格，给出在每个方向上重复单元格的次数的输入。

这导致了一个循环结构:

#Create Every Unit Cell in SuperCell
aNum=2
bNum=2
cNum=2
atomPos = copy.deepcopy(atomPositions)
for l in range(len(atomPos)):
    index=0
    for i in range(cNum):
        for j in range(bNum):
            for k in range(aNum):
                for _ in range(numEachAtom[l]):
                    atomPositions[l][index][0] = atomPos[l][index][0] + 1*k
                    atomPositions[l][index][1] = atomPos[l][index][1] + 1*j
                    atomPositions[l][index][2] = atomPos[l][index][2] + 1*i
                    print atomPositions[0][0]
                    index += 1

其中 atomPositions 是一个 3D 数组，使得:atomPositions[atomtype=l][atom=index][atomposition=0] = [x,y,z] 打印语句用于诊断目的。

问题是，从 print 语句来看，atomPositions[0][0] 的变化似乎比原子类型更频繁，而且索引似乎正在正确更新，我根本不明白这。

为什么 atomPositions[0][0] 比 l 更频繁地变化？

最初我遇到了修改您正在迭代的列表的问题，因此一开始就是深拷贝。任何意见将不胜感激!

附言这是我第一次提问，我是 Python 的初学者，所以请随时评论我缺乏格式/清晰度/风格等问题。

编辑:numEachAtom=[4,6] 的输出开头示例:

[0.17611251675504244, 0.17611251675504244, 0.17611251675504244]
[0.17611251675504244, 0.17611251675504244, 0.17611251675504244]
[0.17611251675504244, 0.17611251675504244, 0.17611251675504244]
[0.17611251675504244, 0.17611251675504244, 0.17611251675504244]
[1.1761125167550424, 0.17611251675504244, 0.17611251675504244]
[1.1761125167550424, 0.17611251675504244, 0.17611251675504244]
[1.1761125167550424, 0.17611251675504244, 0.17611251675504244]
[1.1761125167550424, 0.17611251675504244, 0.17611251675504244]
[0.17611251675504244, 1.1761125167550424, 0.17611251675504244]
[0.17611251675504244, 1.1761125167550424, 0.17611251675504244]
[0.17611251675504244, 1.1761125167550424, 0.17611251675504244]

等等

编辑: atomPositions 是如何初始化的:

#Separate out positions of different atom types
atomPositions = []
counter=0
for i,atomN in enumerate(numEachAtom):         
    atomPositions.append( origAtomPositions[counter:counter+atomN] )
    counter += atomN

编辑:依赖等

import sys
import scipy as sp
from scipy import * 
import copy

编辑 atomPositions[0] 初始化为

[[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]
[ 0.17611252  0.17611252  0.17611252]
[ 0.32388748  0.32388748  0.32388748]
[ 0.42611252  0.42611252  0.42611252]
[ 0.07388748  0.07388748  0.07388748]]

Answer 1

它看起来非常像是在某个地方增加了输入列表。由于这是一个嵌套列表，因此它不会执行您想要的操作。