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disulfidBondProcessor.h
Go to the documentation of this file.
#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
{
class BALL_EXPORT DisulfidBondProcessor
: public UnaryProcessor<AtomContainer>
{
public:
typedef std::pair<Residue*, Residue*> DisulfidBond;
typedef std::set<DisulfidBond> DisulfidBonds;
BALL_CREATE(DisulfidBondProcessor);
DisulfidBondProcessor();
virtual ~DisulfidBondProcessor();
virtual bool start();
void clear();
virtual Processor::Result operator ()(AtomContainer& ac);
virtual bool finish();
Size getNumberOfDetectedDisulfidBonds() {return sulfur_bridges_.size();};
DisulfidBonds& getDisulfidBonds() {return sulfur_bridges_;};
const DisulfidBonds& getDisulfidBonds() const {return sulfur_bridges_;};
bool connect(Atom* atom1, Atom* atom2, bool toggle = false);
bool connect(Residue* residue1, Residue* residue2, bool toggle = false);
bool connect(Composite* composite1, Composite* composite2, bool toggle = false);
bool disconnect(Atom* atom1, Atom* atom2);
bool disconnect(Residue* residue1, Residue* residue2);
bool disconnect(Composite* composite1, Composite* composite2);
protected:
DisulfidBonds sulfur_bridges_;
};
}
#endif // BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::Composite
Definition composite.h:74
BALL::DisulfidBondProcessor::connect
bool connect(Atom *atom1, Atom *atom2, bool toggle=false)
Connect two sulfurs by disulid bond.
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Residue *residue1, Residue *residue2)
Disconnect a disulid bond by its residues.
BALL::DisulfidBondProcessor::getDisulfidBonds
DisulfidBonds & getDisulfidBonds()
Return the vector of disulfid bonds.
Definition disulfidBondProcessor.h:75
BALL::DisulfidBondProcessor::getDisulfidBonds
const DisulfidBonds & getDisulfidBonds() const
Return the vector of disulfid bonds, const variant.
Definition disulfidBondProcessor.h:78
BALL::DisulfidBondProcessor::DisulfidBond
std::pair< Residue *, Residue * > DisulfidBond
Definition disulfidBondProcessor.h:29
BALL::DisulfidBondProcessor::finish
virtual bool finish()
Processor method which is called after the operator()-call.
BALL::DisulfidBondProcessor::clear
void clear()
BALL::DisulfidBondProcessor::DisulfidBondProcessor
DisulfidBondProcessor()
Default Constructor.
BALL::DisulfidBondProcessor::start
virtual bool start()
Processor method which is called before the operator()-call.
BALL::DisulfidBondProcessor::DisulfidBonds
std::set< DisulfidBond > DisulfidBonds
Definition disulfidBondProcessor.h:30
BALL::DisulfidBondProcessor::~DisulfidBondProcessor
virtual ~DisulfidBondProcessor()
Destructor.
BALL::DisulfidBondProcessor::connect
bool connect(Composite *composite1, Composite *composite2, bool toggle=false)
Connect two atom containers by disulid bond.
BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds
Size getNumberOfDetectedDisulfidBonds()
Return the number of detected disulfid bonds.
Definition disulfidBondProcessor.h:72
BALL::DisulfidBondProcessor::connect
bool connect(Residue *residue1, Residue *residue2, bool toggle=false)
Connect two residues by disulid bond.
BALL::DisulfidBondProcessor::BALL_CREATE
BALL_CREATE(DisulfidBondProcessor)
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Atom *atom1, Atom *atom2)
Disconnect a disulid bond.
BALL::DisulfidBondProcessor::disconnect
bool disconnect(Composite *composite1, Composite *composite2)
Disconnect a disulid bond by its constitutional atom containers.
BALL::DisulfidBondProcessor::sulfur_bridges_
DisulfidBonds sulfur_bridges_
Definition disulfidBondProcessor.h:102
BALL::Processor::Result
int Result
Definition processor.h:36
BALL::Residue
Definition residue.h:38
BALL::UnaryProcessor< AtomContainer >::UnaryProcessor
UnaryProcessor()
Definition processor.h:69
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
processor.h