diff --git a/Scripts/Structure/hsexpo b/Scripts/Structure/hsexpo index d968d81aeaa..5c77d6ce7ae 100755 --- a/Scripts/Structure/hsexpo +++ b/Scripts/Structure/hsexpo @@ -1,4 +1,4 @@ -#!/usr/bin/python +#!/bin/user/python from optparse import OptionParser @@ -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)") @@ -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] @@ -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"