Question

我是循环，它给了我能量值。我想知道如何在for循环中执行以下任务;

for i in range(1, 1000): 
    system = moves.move(system, 50, true)
    print("%d: %s" % (i, system.energies()))

1-如何将输出能量值存储在数组中或制作列表。例如[E1, E2, E3, E4, E5, ... E1000]。

2-我想取存储数组[E991, E992 ... E1000]的最后10个值的平均值。我把它命名为计算平均值。

3-现在，程序测试计算出的平均值（从步骤2开始）和我在这样的脚本中设置的平均值

if calculated_mean <= set_mean

然后程序继续下一步。

但如果条件不满足，则程序再运行1000步，从1000开始，从1000开始作为初始点。

Answer 1

注意：范围（1,1000）包含在左侧但不包含在右侧，因此您的最后一个值将是999，列表的长度将是999：

>>> range(1,1000)[-1]
999
>>> len(range(1,1000))
999

这是你问的怎么办？

def mean(vals):
    return (sum(vals)/len(vals))

set_mean = *your desired value*
calculated_mean = None
energy = []

while (calculated_mean is None) or (calculated_mean <= set_mean):
    for i in range(1, 1000):
        system = moves.move(system, 50, true)
        print("%d: %s" % (i, system.energies()))
        energy.append(system.energies())
    calculated_mean =  mean(energy[-10:])

Answer 2

start = 0
calculated_mean = float('inf')
while calculated_mean > set_mean:
    energies = []
    for i in range(start, start + 1000): 
        system = moves.move(system, 50, true)
        energy = system.energies()
        energies.append(energy)
        print("%d: %s" % (i, energy))
    calculated_mean = sum(energies[-10:]) / 10

Answer 3

我在计算calculated_mean时遇到错误。我认为这是因为我的输出值。我的输出能量看起来像这样，我对上一个术语感兴趣E_ {total} == 4.74348e + 08}

这里是3步96-97的样本输出;

95：{E_ {box1_inter} ^ {CLJ} == 4.73813e + 08，E_ {box1_inter} ^ {LJ} == 4.73813e + 08，E_ {box1_inter} ^ {coulomb} == 26.3989，E_ { box1_intraclj} ^ {CLJ} == 274847 E_ {box1_intraclj} ^ {LJ} == 24780，E_ {box1_intraclj} ^ {coulomb} == 250067，E_ {box1_intra} ^ {1-4 [LJ]} == 0，E_ {box1_intra} ^ {1-4 [coulomb]} == 0 E_ {box1_intra} ^ {1-4} == 0，E_ {box1_intra} ^ {angle} == 119360，E_ {box1_intra} ^ {bend-bend} == 0，E_ {box1_intra} ^ {bond} == 78389.5 E_ {box1_intra} ^ {dihedral} == 61627.6，E_ {box1_intra} ^ {improper} == 0.250546，E_ {box1_intra} ^ {internal} == 259378，E_ {box1_intra} ^ {stretch-bend-torsion} == 0 E_ {box1_intra} ^ {stretch-bend} == 0，E_ {box1_intra} ^ {stretch-stretch} == 0，E_ {box1_intra} ^ {urey-bradley} == 0，E_ {total} == 4.74348e +08}

96：{E_ {box1_inter} ^ {CLJ} == 4.73813e + 08，E_ {box1_inter} ^ {LJ} == 4.73813e + 08，E_ {box1_inter} ^ {coulomb} == 26.1315，E_ { box1_intraclj} ^ {CLJ} == 274847 E_ {box1_intraclj} ^ {LJ} == 24780，E_ {box1_intraclj} ^ {coulomb} == 250067，E_ {box1_intra} ^ {1-4 [LJ]} == 0，E_ {box1_intra} ^ {1-4 [coulomb]} == 0 E_ {box1_intra} ^ {1-4} == 0，E_ {box1_intra} ^ {angle} == 119360，E_ {box1_intra} ^ {bend-bend} == 0，E_ {box1_intra} ^ {bond} == 78389.5 E_ {box1_intra} ^ {dihedral} == 61627.6，E_ {box1_intra} ^ {improper} == 0.250546，E_ {box1_intra} ^ {internal} == 259378，E_ {box1_intra} ^ {stretch-bend-torsion} == 0 E_ {box1_intra} ^ {stretch-bend} == 0，E_ {box1_intra} ^ {stretch-stretch} == 0，E_ {box1_intra} ^ {urey-bradley} == 0，E_ {total} == 4.74348e +08}

97：{E_ {box1_inter} ^ {CLJ} == 4.73813e + 08，E_ {box1_inter} ^ {LJ} == 4.73813e + 08，E_ {box1_inter} ^ {coulomb} == 26.8793，E_ { box1_intraclj} ^ {CLJ} == 274847 E_ {box1_intraclj} ^ {LJ} == 24780，E_ {box1_intraclj} ^ {coulomb} == 250067，E_ {box1_intra} ^ {1-4 [LJ]} == 0，E_ {box1_intra} ^ {1-4 [coulomb]} == 0 E_ {box1_intra} ^ {1-4} == 0，E_ {box1_intra} ^ {angle} == 119360，E_ {box1_intra} ^ {bend-bend} == 0，E_ {box1_intra} ^ {bond} == 78389.5 E_ {box1_intra} ^ {dihedral} == 61627.6，E_ {box1_intra} ^ {improper} == 0.250546，E_ {box1_intra} ^ {internal} == 259378，E_ {box1_intra} ^ {stretch-bend-torsion} == 0 E_ {box1_intra} ^ {stretch-bend} == 0，E_ {box1_intra} ^ {stretch-stretch} == 0，E_ {box1_intra} ^ {urey-bradley} == 0，E_ {total} == 4.74348e +08}

任何线索？

for循环数据，迭代和python中的一些统计计算

3 个答案: