擅长:python、mysql、java
<p>这将完成以下工作:</p>
<pre><code>atmlist = ['CG', 'CD1', 'CD2', 'CE1', 'CE2', 'CZ']
def Read_PDB(filename):
coord={r:{k:(0,0,0) for k in atmlist} for r in [0,1]}
try:
f = open(filename, 'r')
except IOError as err:
print ("I/O error({0}): {1}".format(err.errno, err.strerror))
quit()
for line in f:
for at in atmlist:
if (line.find(at) == 13):
line = line.strip()
temp = line.split()
crd = (float(temp[5]), float(temp[6]), float(temp[7]))
coord[int(temp[4])-1][at] = crd;
return coord`
</code></pre>