/usr/include/BALL/DOCKING/COMMON/sideChainOptimizer.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | // -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
#define BALL_DOCKING_COMMON_SIDECHAINOPTIMIZER
#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#endif
#ifndef BALL_STRUCTURE_ROTAMERLIBRARY_H
#include <BALL/STRUCTURE/rotamerLibrary.h>
#endif
#include <set>
#include <list>
namespace BALL
{
class BALL_EXPORT SideChainOptimizer
{
public:
SideChainOptimizer(ScoringFunction* sf);
~SideChainOptimizer();
void setFlexibleResidues(const std::set<String>& residues_IDs);
void optimize();
void findFlexibleSideChains(std::set<Residue*>& residues, const double& dist_cutoff, const double& min_B_factor);
private:
FragmentDB* frag_db_;
RotamerLibrary* rotamer_lib_;
ScoringFunction* scoring_function_;
list<Residue*> residues_;
};
}
#endif
|