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#ifndef BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
#define BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif
#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif
#include <set>
namespace BALL
{
/** Disulfid Bond Processor
\ingroup StructureMiscellaneous
*/
/** Detection and Computation of disulfid bonds of the atom container.
*/
class BALL_EXPORT DisulfidBondProcessor
: public UnaryProcessor<AtomContainer>
{
public:
/** @name Type definitions
*/
//@{
typedef std::pair<Residue*, Residue*> DisulfidBond;
typedef std::set<DisulfidBond> DisulfidBonds;
//@}
BALL_CREATE(DisulfidBondProcessor);
/** @name Constructors and Destructors
*/
//@{
/// Default Constructor
DisulfidBondProcessor();
/// Destructor
virtual ~DisulfidBondProcessor();
//@}
/** @name Processor-related methods
*/
//@{
/// Processor method which is called before the operator()-call.
virtual bool start();
/** Clears the data structures.
*/
void clear();
/** Operator () for the processor
*/
virtual Processor::Result operator ()(AtomContainer& ac);
/// Processor method which is called after the operator()-call.
virtual bool finish();
//@}
/** @name Accessors.
*/
//@{
/// Return the number of detected disulfid bonds.
Size getNumberOfDetectedDisulfidBonds() {return sulfur_bridges_.size();};
/// Return the vector of disulfid bonds.
DisulfidBonds& getDisulfidBonds() {return sulfur_bridges_;};
/// Return the vector of disulfid bonds, const variant.
const DisulfidBonds& getDisulfidBonds() const {return sulfur_bridges_;};
//@}
/// Connect two sulfurs by disulid bond
bool connect(Atom* atom1, Atom* atom2, bool toggle = false);
/// Connect two residues by disulid bond
bool connect(Residue* residue1, Residue* residue2, bool toggle = false);
/// Connect two atom containers by disulid bond
bool connect(Composite* composite1, Composite* composite2, bool toggle = false);
/// Disconnect a disulid bond
bool disconnect(Atom* atom1, Atom* atom2);
/// Disconnect a disulid bond by its residues
bool disconnect(Residue* residue1, Residue* residue2);
/// Disconnect a disulid bond by its constitutional atom containers
bool disconnect(Composite* composite1, Composite* composite2);
protected:
DisulfidBonds sulfur_bridges_;
};
}
#endif // BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
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