BALL  1.5.0
disulfidBondProcessor.h
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1 #ifndef BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
2 #define BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
3 
4 #ifndef BALL_CONCEPT_PROCESSOR_H
5 # include <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 
14 namespace 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 
44  virtual ~DisulfidBondProcessor();
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
BALL::DisulfidBondProcessor::DisulfidBonds
std::set< DisulfidBond > DisulfidBonds
Definition: disulfidBondProcessor.h:30
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
system.h
BALL::Residue
Definition: residue.h:36
BALL::AtomContainer
Definition: atomContainer.h:29
BALL_SIZE_TYPE
BALL::Atom
Definition: atom.h:87
BALL
Definition: constants.h:12
BALL::DisulfidBondProcessor
Definition: disulfidBondProcessor.h:22
BALL::DisulfidBondProcessor::getDisulfidBonds
DisulfidBonds & getDisulfidBonds()
Return the vector of disulfid bonds.
Definition: disulfidBondProcessor.h:75
BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds
Size getNumberOfDetectedDisulfidBonds()
Return the number of detected disulfid bonds.
Definition: disulfidBondProcessor.h:72
processor.h
BALL::UnaryProcessor
Definition: processor.h:58
BALL::Composite
Definition: composite.h:71
BALL::DisulfidBondProcessor::DisulfidBond
std::pair< Residue *, Residue * > DisulfidBond
Definition: disulfidBondProcessor.h:29
BALL::Processor::Result
int Result
Definition: processor.h:36
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::DisulfidBondProcessor::sulfur_bridges_
DisulfidBonds sulfur_bridges_
Definition: disulfidBondProcessor.h:102
BALL::DisulfidBondProcessor::getDisulfidBonds
const DisulfidBonds & getDisulfidBonds() const
Return the vector of disulfid bonds, const variant.
Definition: disulfidBondProcessor.h:78