擅长:python、mysql、java
<p>尽管这会修复代码。如果你因为缺少库而出错,我不会感到惊讶。你知道吗</p>
<pre><code>import sys
from cclib.parser import ccopen
from cclib.bridge import makeopenbabel
import openbabel as ob
parser = ccopen(sys.argv[1])
data = parser.parse()
distort = data.atomcoords[0] - data.vibdisps[0]
obmol = makeopenbabel(distort, data.atomnos)
obconv = ob.OBConversion()
ok = obconv.SetOutFormat("XYZ")
obconv.WriteFile(obmol, "distorted.xyz")`
</code></pre>