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nisse committed May 13, 2004
1 parent c6c0628 commit ce23f39
Showing 1 changed file with 7 additions and 8 deletions.
15 changes: 7 additions & 8 deletions Scripts/Structure/hsexpo
@@ -1,4 +1,4 @@
#!/usr/bin/python
#!/bin/user/python

from optparse import OptionParser

Expand All @@ -11,9 +11,6 @@ parser.add_option("-t", "--type", dest="exp",
help="exposure type (CA3, CB, FS, DSSP, RD)",
default="CA3")

parser.add_option("-i", "--in", dest="infile",
help="input PDB file")

parser.add_option("-o", "--out", dest="outfile",
help="output to PDB file (B factor=exposure)")

Expand All @@ -34,9 +31,11 @@ parser.add_option("-s", "--offset", dest="offset", type="float",

(options, args)=parser.parse_args()

pdbfile=args[0]

# Get the structure
p=PDBParser()
s=p.get_structure('X', options.infile)
s=p.get_structure('X', pdbfile)

# First model by default
m=s[options.model]
Expand Down Expand Up @@ -72,14 +71,14 @@ elif options.exp=="ANGLE":
k=0
format="%4.1f"
elif options.exp=="DSSP":
d=DSSP(m, options.infile)
d=DSSP(m, pdbfile)
k=1
elif options.exp=="RD":
d=ResidueDepth(m, options.infile)
d=ResidueDepth(m, pdbfile)
k=0
format="%4.1f"
elif options.exp=="RD_CA":
d=ResidueDepth(m, options.infile)
d=ResidueDepth(m, pdbfile)
k=1
format="%4.1f"

Expand Down

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