Question

我是一名物理本科生，他唯一的计算机编程经验是我在夏天接过的python课程，所以当涉及到python的所有内容时，我都非常环保。我正在编写一个python脚本，它将从.xyz文件的一组坐标中获取，然后将坐标系移动到文件中的一个坐标的中心。也就是说，一个坐标将为零，所有其他坐标将在x，y和z方向上进行平移以匹配。

我的脚本可以读入文件并将其转换为数组，但是当我尝试更改临时数组中的值时，我收到此错误：

File "E:/Computational Python Scripts/Test.py", line 29, in Carbon_Two_Origin
    Temp_Array[i][1] = XYZ_File[i][1] + 0.32101

TypeError: must be str, not float

以下是导致我出现问题的整个脚本：

import numpy as np
def file_name():
    while True:
        file_name_input = input('Type in the name of the xyz file: ')
        try:
            file = open(file_name_input)
            lines = file.readlines()
            file.close()
            Geometry = []
            for line in lines:
                Geometry.append(line.split())
            print('You have selected', file_name_input)
            return Geometry
        except IOError:
            print('That is not a valide file name. Try again.')

#Defines the variable XYZ_File to be the input file given by user
XYZ_File = tuple(file_name())

#REMOVE THIS LATER
print(XYZ_File)

#Generates a new set of position vectors that has the target carbon, C2, at origin.
def Carbon_Two_Origin():
    Temp_Array = np.array(XYZ_File)
    for i in range(len(XYZ_File)):
        for j in range(len(XYZ_File[i])):
            Temp_Array[i][1] = XYZ_File[i][1] + 0.32101
            return Temp_Array

New_Geometry = Carbon_Two_Origin()

print(New_Geometry)

Answer 1

就像保罗H所说的那样，问题是拆分返回str所以你有两个选择：将所有内容转换为在拆分或浮点操作之前浮动。我更喜欢拆分。

import numpy as np
def file_name():
    while True:
        file_name_input = input('Type in the name of the xyz file: ')
        try:
            file = open(file_name_input)
            lines = file.readlines()
            file.close()
            Geometry = []
            for line in lines:
                Geometry.append([float(number) for number in line.split()])
            print('You have selected', file_name_input)
            return Geometry
        except IOError:
            print('That is not a valide file name. Try again.')

#Defines the variable XYZ_File to be the input file given by user
XYZ_File = tuple(file_name())

#REMOVE THIS LATER
print(XYZ_File)

#Generates a new set of position vectors that has the target carbon, C2, at origin.
def Carbon_Two_Origin():
    Temp_Array = np.array(XYZ_File)
    for i in range(len(XYZ_File)):
        for j in range(len(XYZ_File[i])):
            Temp_Array[i][1] = XYZ_File[i][1] + 0.32101
            return Temp_Array

New_Geometry = Carbon_Two_Origin()

print(New_Geometry)

将值添加到数组中的列

1 个答案: