Question

我试图找到阵列的最小值并打印出来。容易吗？显然不是。我的代码：

array = generateAtoms(num)
arrayPoints, vArraySum = moveMolecule(array, numSteps=steps)
plotSetUp(arrayPoints)
#print vArraySum
print min(vArraySum), " kJ/mol is the minimum potential achieved"

我希望我的回答在-0.19范围内。如果我不打印上面的打印声明，我的输出大约是9,000,000 kJ / mol。如果我打印它，我的打印声明就像预期的那样。

以下是vArraySum的示例（如果我运行打印）：

[88824.74221919772, 18198.301666484836, 3531.2537391848105, 3531.2537391848105, 
3531.2537391848105, 16.432760713742276, -0.09559319207145775, -0.09559319207145775, 
-0.19379982167330503, -0.19379982167330503, -0.19379982167330503, -0.19379982167330503, 
-0.19379982167330503, -0.19379982167330503, -0.19379982167330503, -0.19379982167330503, 
-0.19379982167330503, -0.19379982167330503, -0.19379982167330503, -0.19379982167330503]

当我观察＆＃34;我的输出如何变化？它（使用打印）？我完全失败了。要添加，每次900万个数字不是相同的数字，但每次约为900万。

EDIT2：

def moveMolecule(array, numSteps):
# Moves molecules in random directions by adding random array
# Will not move points if potential of system increases
points = []
vArray = []
vArraySum = []
progress = 0

points.append(array)
for i in range(numSteps):
    addArray = np.random.uniform(low=-0.2, high=0.2, size=(num,3))
    if sumV(np.add(array, addArray)) < sumV(array):
        array = np.add(array, addArray)
    else: 
        array = array
    points.append(array)
    vArray.append(vArrays(array))
    vArraySum.append(sumV(array))

    # Updates progress bar
    progress = updateProgressBar(progress, i, numSteps)

plotV(points, vArray)

return points, vArraySum

EDIT3：

def functionV(r):
# Function to calculate LJ potential
return ((4 * _e) * (((_d / r) ** 12) - ((_d / r) ** 6)))


def sumV(array):
# Uses NN search to calculate sum of potential of system
V = []

# Performs NN search to collect nearby radii
points = NNSearchSetUp(array)

radius  = NNSearch(points)

# Calculate potential for NNs
for r in radius:
    V.append(functionV(r))
return sum(V)

Answer 1

想出来。 vArraySum是一个numpy数组。一定不能玩min？谢谢@John。将数组转换为浮点数修复了问题

打印阵列时出现意外输出

1 个答案: