我有一个非常可怕的算法来比较原子之间的距离,但是它不是我想要的。这是代码:
for k in ResListA:
for n in ResListB:
for m in ResListA[counter3].atoms:
for z in ResListB[counter4].atoms:
coordDist = distance.distance(ResListA[counter3].atoms[counter4],ResListB[counter2].atoms[counter1])
counter1 = counter1 + 1
counter1 = 0
counter4 = counter4 + 1
counter4 = 0
counter2 = counter2 + 1
counter2 = 0
counter3 = counter3 + 1
基本上我想要最小的距离
ResListA[0].atoms[0,..,n]
ResListB[0,..,k].atoms[0,..,m]
来计算。但是,它计算
ResListA[0].atoms[0]
至
ResListB[0,..,k].atoms[0,..,m]
例如:
ResListA[N,P,C,N,C] ResListB[C,C][P,P]...
它应该是
距离(N,C) 距离(N,C) 距离(P,C) 距离(P,C)
不是
距离(N,C) 距离(N,C) 距离(N,P) 距离(N,P)
先感谢您。