BALL 1.5.0
sideChainOptimizer.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
6#define BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
7
8#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
10#endif
11
12#ifndef BALL_STRUCTURE_ROTAMERLIBRARY_H
14#endif
15
16#include <set>
17#include <list>
18
19namespace BALL
20{
22 {
23 public:
25
27
28 void setFlexibleResidues(const std::set<String>& residues_IDs);
29
30 void optimize();
31
32 void findFlexibleSideChains(std::set<Residue*>& residues, const double& dist_cutoff, const double& min_B_factor);
33
34 private:
35 FragmentDB* frag_db_;
36
37 RotamerLibrary* rotamer_lib_;
38
39 ScoringFunction* scoring_function_;
40
41 list<Residue*> residues_;
42 };
43}
44
45#endif
Definition: constants.h:13
BALL_EXPORT ResidueList residues(const AtomContainer &fragment, bool selected_only=false)
void findFlexibleSideChains(std::set< Residue * > &residues, const double &dist_cutoff, const double &min_B_factor)
SideChainOptimizer(ScoringFunction *sf)
void setFlexibleResidues(const std::set< String > &residues_IDs)
Rotamer Library Class.
#define BALL_EXPORT
Definition: COMMON/global.h:50