Created
July 8, 2014 19:43
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translation for theobald rmsd code from original syntax/indexing to mdtraj's
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import re | |
with open('toadd.txt') as fh: | |
lines = fh.readlines() | |
def trans(m): | |
s = m.group(0) | |
return 'k%d%d%s' % tuple([int(s[i]) - 1 for i in [1, 2]] + [s[-1]]) | |
def trans2(m): | |
s = m.group(0) | |
return 'k%d%d%d%d_%d%d%d%d%s' % tuple([int(s[i]) - 1 for i in [1, 2, 3, 4] + [6, 7, 8, 9]] + [s[-1]]) | |
def transq(m): | |
s = m.group(0) | |
return 'q%d%s' % (int(s[1]) - 1, s[-1]) | |
for line in lines: | |
line = re.sub('q\d\D', transq, line) | |
line = re.sub('a\d\d\D', trans, line) | |
line = re.sub('a\d\d\d\d_\d\d\d\d\D', trans2, line) | |
print line, |
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