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SequenceCoupling1BDConstraint.hh
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9 
10 /// @file protocols/constraints_additional/SequenceCoupling1BDConstraint.hh
11 /// @brief This is a constraint that refers to a core::sequence::SequenceCoupling1BD? in order to influence the scoring of amino acid types based on multiple sequence alignments (i.e. for biasing amino acid choices during design).
12 /// @author ashworth
13 
14 #ifndef INCLUDED_protocols_constraints_additional_SequenceCoupling1BDConstraint_hh
15 #define INCLUDED_protocols_constraints_additional_SequenceCoupling1BDConstraint_hh
16 
20 
21 // AUTO-REMOVED #include <core/chemical/AA.hh>
22 // AUTO-REMOVED #include <core/sequence/SequenceCoupling.hh>
23 
24 // AUTO-REMOVED #include <utility/vector1.hh>
25 
27 #include <utility/vector1.hh>
28 
29 
30 namespace protocols {
31 namespace constraints_additional {
32 
33 ///@brief
35 public:
45 
46 public:
47 
49 
51  Pose const &,
52  core::Size,
53  SequenceProfileCOP profile
54  );
55 
57  core::Size,
58  SequenceProfileCOP profile
59  );
60 
62 
63  virtual ConstraintOP clone() const;
64 
65  virtual std::string type() const { return "SequenceCoupling1BD"; }
66 
67  ///@brief used by ConstraintIO and ConstraintFactory to construct this constraint from a input file stream (constraint file)
68  virtual void
69  read_def(
70  std::istream &,
71  Pose const &,
72  FuncFactory const &
73  );
74 
75  virtual void show( std::ostream & out ) const;
76 
77  //virtual ConstraintOP remap_resid( SequenceMapping const & ) const;
78 
79  virtual void
80  score(
81  XYZ_Func const &,
82  EnergyMap const &,
83  EnergyMap &
84  ) const;
85 
86  virtual void
87  fill_f1_f2(
88  AtomID const &,
89  XYZ_Func const &,
90  core::Vector &,
91  core::Vector &,
92  EnergyMap const &
93  ) const;
94 
95 };
96 
97 
98 } // namespace constraints_additional
99 } // namespace protocols
100 
101 #endif // INCLUDED_protocols_constraints_additional_SequenceCoupling1BDConstraint_hh