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MakeRotLib.hh
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1 // -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
2 // vi: set ts=2 noet:
3 //
4 // This file is made available under the Rosetta Commons license.
5 // See http://www.rosettacommons.org/license
6 // (C) 199x-2008 University of Washington
7 // (C) 199x-2008 University of California Santa Cruz
8 // (C) 199x-2008 University of California San Francisco
9 // (C) 199x-2008 Johns Hopkins University
10 // (C) 199x-2008 University of North Carolina, Chapel Hill
11 // (C) 199x-2008 Vanderbilt University
12 
13 #ifndef INCLUDED_protocols_make_rot_lib_makerotlib_HH
14 #define INCLUDED_protocols_make_rot_lib_makerotlib_HH
15 
16 // core headers
17 #include <core/types.hh>
19 
20 // unit headers
22 
23 // c++ headers
24 // AUTO-REMOVED #include <string>
25 
26 #include <utility/vector1.hh>
27 
28 
29 namespace protocols {
30 namespace MakeRotLib {
31 
32 // typedefs
34 
35 // hack hack hack
36 void
38 
39 void
41 
42 void
44 
45 void
47 
48 void
50 
51 // minimize side chain dihedral angles of each rotamer
52 void
54 
55 // fill in centroid with cmd-line opts
56 void
58 
59 // itterates over distances to centroids, assigns to closest centroid
60 // assigns rots to clusters and determins if clusters changed
61 bool
63 
64 // find new centroids
65 bool
67 
68 //calculates distance b/w 2 RotData objects
71 
72 //calculates avg distance between centroid and all points in its cluster
75 
76 //finds all distances between all rotamers and all centroids
77 void
79 
80 // pull out best rots from rotamers and add them to final_rotamers
81 void
83 
84 // calc probabilites for final rots & normilize
85 void
87 
88 void
90 
91 // prints out rotamers
92 void
94 
95 // print out rotamers acording to the Dunbrack format
96 void
98 
99 } // namespace MakeRotLib
100 } // namespace protocols
101 
102 #endif // INCLUDED_protocols_makerotlib_makerotlib_HH