BALL 1.5.0
disulfidBondProcessor.h
Go to the documentation of this file.
1#ifndef BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
2#define BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
3
4#ifndef BALL_CONCEPT_PROCESSOR_H
6#endif
7
8#ifndef BALL_KERNEL_SYSTEM_H
9# include <BALL/KERNEL/system.h>
10#endif
11
12#include <set>
13
14namespace BALL
15{
23 : public UnaryProcessor<AtomContainer>
24 {
25 public:
29 typedef std::pair<Residue*, Residue*> DisulfidBond;
30 typedef std::set<DisulfidBond> DisulfidBonds;
32
34
35
39
42
46
50
52 virtual bool start();
53
56 void clear();
57
60 virtual Processor::Result operator ()(AtomContainer& ac);
61
63 virtual bool finish();
64
66
70
72 Size getNumberOfDetectedDisulfidBonds() {return sulfur_bridges_.size();};
73
75 DisulfidBonds& getDisulfidBonds() {return sulfur_bridges_;};
76
78 const DisulfidBonds& getDisulfidBonds() const {return sulfur_bridges_;};
79
81
83 bool connect(Atom* atom1, Atom* atom2, bool toggle = false);
84
86 bool connect(Residue* residue1, Residue* residue2, bool toggle = false);
87
89 bool connect(Composite* composite1, Composite* composite2, bool toggle = false);
90
92 bool disconnect(Atom* atom1, Atom* atom2);
93
95 bool disconnect(Residue* residue1, Residue* residue2);
96
98 bool disconnect(Composite* composite1, Composite* composite2);
99
100
101 protected:
103 };
104}
105
106#endif // BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
Definition: constants.h:13
bool connect(Atom *atom1, Atom *atom2, bool toggle=false)
Connect two sulfurs by disulid bond.
bool disconnect(Residue *residue1, Residue *residue2)
Disconnect a disulid bond by its residues.
DisulfidBonds & getDisulfidBonds()
Return the vector of disulfid bonds.
const DisulfidBonds & getDisulfidBonds() const
Return the vector of disulfid bonds, const variant.
std::pair< Residue *, Residue * > DisulfidBond
virtual bool finish()
Processor method which is called after the operator()-call.
DisulfidBondProcessor()
Default Constructor.
virtual bool start()
Processor method which is called before the operator()-call.
std::set< DisulfidBond > DisulfidBonds
virtual ~DisulfidBondProcessor()
Destructor.
bool connect(Composite *composite1, Composite *composite2, bool toggle=false)
Connect two atom containers by disulid bond.
Size getNumberOfDetectedDisulfidBonds()
Return the number of detected disulfid bonds.
bool connect(Residue *residue1, Residue *residue2, bool toggle=false)
Connect two residues by disulid bond.
BALL_CREATE(DisulfidBondProcessor)
bool disconnect(Atom *atom1, Atom *atom2)
Disconnect a disulid bond.
bool disconnect(Composite *composite1, Composite *composite2)
Disconnect a disulid bond by its constitutional atom containers.
#define BALL_EXPORT
Definition: COMMON/global.h:50