写入一个xyz格式的文件 [英] Writing to a file with xyz format

问题描述

我想用xyz格式在轨迹文件中写x点和y点。但我是一个Python初学者，并且这段代码给出错误行续行字符后的意外字符。第一行是原子数，第二行是注释，第三行是坐标。

  xyz.close（）
  

$ b $问题是这一行，与字符 \ （python可能认为是一条线在某些情况下延续性）。当你解决这个问题的时候，你也会遇到％8x 和％8z 是非法格式化字符的问题。我不知道你想要什么，但是％s 可能工作。

为了解决这两个问题，改变这个：

  xyz.write（'％s，％8x，％8y，％8z'\\'n％（ xpoints，ypoints，0）'）
  

对此：

  xyz.write（'％s，％8s，％8s，％8s\''（xpoints，ypoints，0））
  

I want to write x points and y points in a trajectory file with the xyz format. But I am a beginner in python, and this code gives the error unexpected character after line continuation character. The first line is number of atoms, second line is a comment, and third line is coordinates.

xyz.close()

解决方案

The problem is this line, with the character \ (which python may think is a line continuation character in certain contexts). When you fix that, you'll also have the problem that %8x and %8z are illegal formatting characters. I don't know exactly what you want, but %s might work.

To solve those two problems, change this:

xyz.write('%s,%8x,%8y,%8z'\'n%(xpoints,ypoints,0)')

to this:

xyz.write('%s,%8s,%8s,%8s\n' % (xpoints,ypoints,0))

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