错误如下
Traceback (most recent call last):
File "./unzipemall3.py", line 14, in <module>
sformat = parentFormat('start')
File "./unzipemall3.py", line 9, in parentFormat
parent = input(where + " Folder name (ex. Mol1-A) : ")
File "<string>", line 1, in <module>
NameError: name 'mol8' is not defined
来自子进程导入Popen,PIPE
def parentFormat(where): ##返回一个列表,其中包含&#39; - &#39; ## ex。 Mol1-A返回[Mol1,A] #输入大多数父文件夹 parent = raw_input(其中+&#34;文件夹名称(例如Mol1-A):&#34;) 返回parent.split(&#39; - &#39;)
如果&#39; 主要&#39; == 名称:
sformat = parentFormat('Start')
eformat = parentFormat('End')
cp_dir_prop = {'mol': cformat[0][:3], 'number': '5', 'letter': 'A'}
cp_files = ['vi.job', 'numjob', 'ortho.inp', 'job']
cp_dir = cp_dir_prop['mol'] + cp_dir_prop['number'] + "-" + cp_dir_prop['letter']
cp_dir = '/'.join([cp_dir, cp_dir]) + "-1"
try:
for i in range(0, cutInt(eformat[0])):
cformat[0] = sformat[0][:3] + str(cutInt(sformat[0]))
for j in range(0, ord(eformat[1])-64):
cformat[1] = chr(ord(sformat[1]) + j)
# ex. mkdir Mol8-A/Mol8-A-1
directory = '-'.join(cformat) + '/' + '-'.join(cformat + ['1'])
Popen(['mkdir', directory])
# ex. cp [files from Mol5-A-1] Mol8-A-1/
for cp_file in cp_files:
Popen(['cp', '/'.join([cp_dir, cp_file]), directory + '/'])
# ex. tar -xf Mol8-A
Popen(['tar', '-xf', '-'.join(cformat) + ".tgz"])
# rm charmm-gui
Popen(['rm', 'charmm-gui'])
# ex. cd Mol8-A
chdir('-'.join(cformat))
# sed -i -e '0,/dimensions/s/dimensions/!dimensions.' -e '5s/.*/DIMENS CHSIZE 1000000/' -e '68s/.*/DYNA CPT leap start time 0.002 nstep 25000 -/' step5.1_production.inp
sed = ['sed', '-i']
sed.extend(['-e', '5s/.*/DIMENS CHSIZE 1000000/'])
sed.extend(['-e', '68s/.*/DYNA CPT leap start time 0.002 nstep 25000 -/'])
sed.extend(['-e', '0,/dimensions/s/dimensions/!dimensions'])
sed.extend(['step5.1_production.inp'])
Popen(sed)
# sed -i -e '3s/nodes=4/nodes=1/' -e '37s:.*:mpirun ~/charmm.c36a4.20140107.newcali4.fixhcali.grange.b < ortho.inp >charmm.out:' job5
sed = ['sed', '-i']
sed.extend(['-e', '3s/nodes=4/nodes=1/'])
sed.extend(['-e', '37s:.*:mpirun ~/charmm.c36a4.20140107.newcali4.fixhcali.grange.b < ortho.inp >charmm.out:'])
sed.extend(['job5'])
Popen(sed)
# msub -q backfill job5
Popen(['msub', '-q', 'backfill', 'job5'])
# cd ..
chdir('..')
except Exception as e:
print (e)
答案 0 :(得分:3)
我猜你正在使用Python 2.7或更低版本。
parent = input(where + " Folder name (ex. Mol1-A) : ")
在此行中,如果用户键入mol8
,the interpreter will look for the variable mol8
并尝试将其分配给parent
。但这不起作用,因为变量mol8
不存在。如果您希望parent
包含字符串值"mol8"
,请使用raw_input
。
parent = raw_input(where + " Folder name (ex. Mol1-A) : ")
或者,升级到Python 3,其中raw_input
已重命名为input
。