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为了把自己从体力劳动中解放出来,准备写一段程序准备计算的文件。先考虑Shell,后来还是用python写了。
留做备忘:
import sys f=open('POSCAR','r+') lines=f.readlines() print lines # judge the c3 value and mark T or F with open ('POSCAR','r+') as ff: for i in lines[0:8]: i_n=i.replace("\r\n",'\n') ff.write(i_n) for i in lines[8:]: print i.split()[2] print type(i.split()[2]) c3=float(i.split()[2]) print c3 if c3>0.03: l=i.replace("\r\n",' ')+"T T T \n" ff.write(l) else: m=i.replace("\r\n",' ')+"F F F \n" ff.write(m) lines.insert(9,'Selective dynamics') ff.close # insert a new line "Selective dynamics" after line 7 fp=file('POSCAR') lines=[] for line in fp: lines.append(line) fp.close
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