pdp - 将 PDB 文件转换为 ANSYS

Question

我是 Python 新手。我正在模拟氧化锆纳米管。已经在 PDB 中生成了结构，想将文件导出到 ANSYS。下面的代码是为 Python 编写的：

 node_value = 0
 file = open('C:\\xyz\\test.pdb', 'r')
 igot = file.readlines()
 output_file = open('C:\\xyz\\nodes.txt', "a") # needs input for distinct file 
 utput_file.write('/PREP7'+"\n") #open pre-processing menu
 for line in igot:
 if line.find("ATOM") > -1:
        node_value = node_value + 1
        nv = str(node_value)
        xyz =  line.split()
        #print kv,",", xyz[6], ",", xyz[7], ",", xyz[8] 
        line_i = "N" + ', '+ nv + ', ' + xyz[6] + ', ' + xyz[7] +', '+ xyz[8]+ "\n"
        print (line_i)
        output_file.write(line_i)

我收到一条错误消息：File "c:\xyz\test.py", line 2, in file = open('C:\xyz\test.pdb', 'r')

builtins.FileNotFoundError：[Errno 2] 没有这样的文件或目录：'C:\xyz\test.pdb'

我该如何解决这个问题？

Answer 1

大胆猜测：没有文件'C:\xyz\test.pdb'