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RotamerLibraryScratchSpace.hh
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2 // vi: set ts=2 noet:
3 //
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9 
10 /// @file core/scoring/dunbrack/RotamerLibraryScratchSpace.hh
11 /// @brief Declaration of scratch space class for Dunbrack rotamer library
12 /// @author Andrew Leaver-Fay
13 
14 #ifndef INCLUDED_core_pack_dunbrack_RotamerLibraryScratchSpace_hh
15 #define INCLUDED_core_pack_dunbrack_RotamerLibraryScratchSpace_hh
16 
17 // Unit headers
18 #include <core/pack/dunbrack/RotamerLibraryScratchSpace.fwd.hh>
19 
20 // Package headers
21 // AUTO-REMOVED #include <core/scoring/types.hh>
22 
23 // Utility headers
24 #include <utility/pointer/ReferenceCount.hh>
25 // AUTO-REMOVED #include <utility/vector1.hh>
26 // AUTO-REMOVED #include <utility/exit.hh>
27 
28 #include <utility/fixedsizearray1.hh>
29 
30 
31 namespace core {
32 namespace pack {
33 namespace dunbrack {
34 
35 
36 class RotamerLibraryScratchSpace : public utility::pointer::ReferenceCount
37 {
38 public:
39 
40  static Size const AA_PHI_INDEX = 1;
41  static Size const AA_PSI_INDEX = 2;
42 
43 public:
44 
45  RotamerLibraryScratchSpace();
46  virtual ~RotamerLibraryScratchSpace();
47 
48  Real rotprob() const { return rotprob_; }
49  Real negln_rotprob() const { return negln_rotprob_; }
50  Size4 const & rotwell() const { return rotwell_; }
51  Real4 const & chimean() const { return chimean_; }
52  Real4 const & chisd() const { return chisd_; }
53  Real4 const & chidev() const { return chidev_; }
54  Real4 const & chidevpen() const { return chidevpen_; }
55  Real3 const & drotprob_dbb() const { return drotprob_dbb_; } // Only preserved temporarily for use in the semirotameric libraries ('08, '10)
56  Real3 const & dneglnrotprob_dbb() const { return dneglnrotprob_dbb_; }
57  Real4 const & dchimean_dphi() const { return dchimean_dphi_; }
58  Real4 const & dchimean_dpsi() const { return dchimean_dpsi_; }
59  Real4 const & dchisd_dphi() const { return dchisd_dphi_; }
60  Real4 const & dchisd_dpsi() const { return dchisd_dpsi_; }
61  Real3 const & dchidevpen_dbb() const { return dchidevpen_dbb_; }
62  Real4 const & dchidevpen_dchi() const { return dchidevpen_dchi_; }
63  Real3 const & dE_dbb() const { return dE_dbb_; }
64  Real3 const & dE_dbb_dev() const { return dE_dbb_dev_; }
65  Real3 const & dE_dbb_semi() const { return dE_dbb_semi_; }
66  Real4 const & dE_dchi() const { return dE_dchi_; }
67  Real4 const & dE_dchi_dev() const { return dE_dchi_dev_; }
68  Real4 const & dE_dchi_semi() const { return dE_dchi_semi_; }
69 
70  // fpd per-chi components of bb derivs
71  Real4 const & dE_dphi_dev() const { return dE_dphi_dev_; }
72  //Real4 const & dE_dphi_rot() { return dE_dphi_rot_; }
73  Real4 const & dE_dpsi_dev() const { return dE_dpsi_dev_; }
74  //Real4 const & dE_dpsi_rot() { return dE_dpsi_rot_; }
75 
76  Real fa_dun_tot() const { return fa_dun_tot_; }
77  Real fa_dun_rot() const { return fa_dun_rot_; }
78  Real fa_dun_semi() const { return fa_dun_semi_; }
79  Real fa_dun_dev() const { return fa_dun_dev_; }
80 
81 
82  Real & rotprob() { return rotprob_; }
83  Real & negln_rotprob() { return negln_rotprob_; }
84  Size4 & rotwell() { return rotwell_; }
85  Real4 & chimean() { return chimean_; }
86  Real4 & chisd() { return chisd_; }
87  Real4 & chidev() { return chidev_; }
88  Real4 & chidevpen() { return chidevpen_; }
89  Real3 & drotprob_dbb() { return drotprob_dbb_; } // TEMP
90  Real3 & dneglnrotprob_dbb() { return dneglnrotprob_dbb_; }
91  Real4 & dchimean_dphi() { return dchimean_dphi_; }
92  Real4 & dchimean_dpsi() { return dchimean_dpsi_; }
93  Real4 & dchisd_dphi() { return dchisd_dphi_; }
94  Real4 & dchisd_dpsi() { return dchisd_dpsi_; }
95  Real3 & dchidevpen_dbb() { return dchidevpen_dbb_; }
96  Real4 & dchidevpen_dchi() { return dchidevpen_dchi_; }
97  Real3 & dE_dbb() { return dE_dbb_; }
98  Real3 & dE_dbb_dev() { return dE_dbb_dev_; }
99  Real3 & dE_dbb_rot() { return dE_dbb_rot_; }
100  Real3 & dE_dbb_semi() { return dE_dbb_semi_; }
101  Real4 & dE_dchi() { return dE_dchi_; }
102  Real4 & dE_dchi_dev() { return dE_dchi_dev_; }
103  Real4 & dE_dchi_semi() { return dE_dchi_semi_; }
104 
105  // fpd per-chi components of bb derivs
106  Real4 & dE_dphi_dev() { return dE_dphi_dev_; }
107  //Real4 & dE_dphi_rot() { return dE_dphi_rot_; }
108  Real4 & dE_dpsi_dev() { return dE_dpsi_dev_; }
109  //Real4 & dE_dpsi_rot() { return dE_dpsi_rot_; }
110 
111  Real & fa_dun_tot() { return fa_dun_tot_; }
112  Real & fa_dun_rot() { return fa_dun_rot_; }
113  Real & fa_dun_semi() { return fa_dun_semi_; }
114  Real & fa_dun_dev() { return fa_dun_dev_; }
115 
116 
117 private:
118 
119  Real rotprob_;
120  Real negln_rotprob_;
121  Size4 rotwell_;
122  Real4 chimean_;
123  Real4 chisd_;
124  Real4 chidev_;
125  Real4 chidevpen_;
126  Real3 drotprob_dbb_;
127  Real3 dneglnrotprob_dbb_;
128  Real4 dchimean_dphi_;
129  Real4 dchimean_dpsi_;
130  Real4 dchisd_dphi_;
131  Real4 dchisd_dpsi_;
132  Real3 dchidevpen_dbb_;
133  Real4 dchidevpen_dchi_;
134  Real3 dE_dbb_;
135  Real3 dE_dbb_dev_;
136  Real3 dE_dbb_rot_;
137  Real3 dE_dbb_semi_;
138  Real4 dE_dchi_;
139  Real4 dE_dchi_dev_;
140  Real4 dE_dchi_semi_;
141 
142  // fpd per-chi components of bb derivs
143  Real4 dE_dphi_dev_;
144  //Real4 dE_dphi_rot_;
145  Real4 dE_dpsi_dev_;
146  //Real4 dE_dpsi_rot_;
147 
148 
149  Real fa_dun_tot_;
150  Real fa_dun_rot_;
151  Real fa_dun_semi_;
152  Real fa_dun_dev_;
153 
154 };
155 
156 }
157 }
158 }
159 
160 #endif
161 
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