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43 lines
877 B
Python
43 lines
877 B
Python
#!/usr/bin/python
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import sys
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import os
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import re
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from PDBpy import *
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if __name__ == "__main__":
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regex = re.compile('noHet.pdb')
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lstf = os.listdir('.')
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for f in lstf:
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if os.path.isfile(f) and regex.search(f):
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basename = os.path.splitext(os.path.basename(f))[0]
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pdbname = str(basename)+".pdb"
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pdir = "results/"+basename+"/clusterinfo.txt"
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print(pdbname+" - "+pdir+"\n")
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f = open(pdir)
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lines = f.readlines()
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f.close()
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n = 8000
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nr = 900
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olines = []
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for l in lines:
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it = l.split()
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ol = "HETATM %4d C PC%s %4d %8.3f%8.3f%8.3f 1.00 \n" % (n, it[0],nr, float(it[1]), float(it[2]), float(it[3]))
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if n != 8000:
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if it[0] != lpn:
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nr += 1
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lpn = it[0]
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n += 1
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olines.append(ol)
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x = PDB(pdbname)
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y = PDB(olines)
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z = x+y
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outname = basename.split('-')[0]+"-PPicker.pdb"
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z.out(outname)
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