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 
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
Definition: disulfidBondProcessor.h:24
BALL::DisulfidBondProcessor::~DisulfidBondProcessor
virtual ~DisulfidBondProcessor()
Destructor.
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds
Size getNumberOfDetectedDisulfidBonds()
Return the number of detected disulfid bonds.
Definition: disulfidBondProcessor.h:72
BALL::DisulfidBondProcessor::start
virtual bool start()
Processor method which is called before the operator()-call.
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::Atom
Definition: atom.h:90
BALL::DisulfidBondProcessor::sulfur_bridges_
DisulfidBonds sulfur_bridges_
Definition: disulfidBondProcessor.h:102
BALL::Residue
Definition: residue.h:38
BALL::DisulfidBondProcessor::finish
virtual bool finish()
Processor method which is called after the operator()-call.
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Residue *residue1, Residue *residue2)
Disconnect a disulid bond by its residues.
BALL::DisulfidBondProcessor::connect
bool connect(Residue *residue1, Residue *residue2, bool toggle=false)
Connect two residues by disulid bond.
BALL
Definition: constants.h:13
BALL::DisulfidBondProcessor::DisulfidBondProcessor
DisulfidBondProcessor()
Default Constructor.
BALL::DisulfidBondProcessor::getDisulfidBonds
const DisulfidBonds & getDisulfidBonds() const
Return the vector of disulfid bonds, const variant.
Definition: disulfidBondProcessor.h:78
BALL::DisulfidBondProcessor::connect
bool connect(Composite *composite1, Composite *composite2, bool toggle=false)
Connect two atom containers by disulid bond.
BALL::Composite
Definition: composite.h:74
BALL_SIZE_TYPE
BALL::UnaryProcessor
Definition: processor.h:60
processor.h
BALL::DisulfidBondProcessor::clear
void clear()
BALL::DisulfidBondProcessor::DisulfidBonds
std::set< DisulfidBond > DisulfidBonds
Definition: disulfidBondProcessor.h:30
system.h
BALL::DisulfidBondProcessor::BALL_CREATE
BALL_CREATE(DisulfidBondProcessor)
BALL::Processor::Result
int Result
Definition: processor.h:36
BALL::DisulfidBondProcessor::getDisulfidBonds
DisulfidBonds & getDisulfidBonds()
Return the vector of disulfid bonds.
Definition: disulfidBondProcessor.h:75
BALL::DisulfidBondProcessor::DisulfidBond
std::pair< Residue *, Residue * > DisulfidBond
Definition: disulfidBondProcessor.h:29
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Composite *composite1, Composite *composite2)
Disconnect a disulid bond by its constitutional atom containers.
BALL::DisulfidBondProcessor::connect
bool connect(Atom *atom1, Atom *atom2, bool toggle=false)
Connect two sulfurs by disulid bond.
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Atom *atom1, Atom *atom2)
Disconnect a disulid bond.