BALL 1.5.0
List of all members
BALL::DisulfidBondProcessor Class Reference

#include <BALL/STRUCTURE/disulfidBondProcessor.h>

Inheritance diagram for BALL::DisulfidBondProcessor:
BALL::UnaryProcessor< AtomContainer > BALL::UnaryFunctor< AtomContainer, Processor::Result >

Public Member Functions

Constructors and Destructors
 DisulfidBondProcessor ()
 Default Constructor. More...
 
virtual ~DisulfidBondProcessor ()
 Destructor. More...
 
Processor-related methods
virtual bool start ()
 Processor method which is called before the operator()-call. More...
 
void clear ()
 
virtual Processor::Result operator() (AtomContainer &ac)
 
virtual bool finish ()
 Processor method which is called after the operator()-call. More...
 
- Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
 UnaryProcessor ()
 
 UnaryProcessor (const UnaryProcessor &)
 
virtual ~UnaryProcessor ()
 

Type definitions

typedef std::pair< Residue *, Residue * > DisulfidBond
 
typedef std::set< DisulfidBondDisulfidBonds
 
 BALL_CREATE (DisulfidBondProcessor)
 

Accessors.

DisulfidBonds sulfur_bridges_
 
Size getNumberOfDetectedDisulfidBonds ()
 Return the number of detected disulfid bonds. More...
 
DisulfidBondsgetDisulfidBonds ()
 Return the vector of disulfid bonds. More...
 
const DisulfidBondsgetDisulfidBonds () const
 Return the vector of disulfid bonds, const variant. More...
 
bool connect (Atom *atom1, Atom *atom2, bool toggle=false)
 Connect two sulfurs by disulid bond. More...
 
bool connect (Residue *residue1, Residue *residue2, bool toggle=false)
 Connect two residues by disulid bond. More...
 
bool connect (Composite *composite1, Composite *composite2, bool toggle=false)
 Connect two atom containers by disulid bond. More...
 
bool disconnect (Atom *atom1, Atom *atom2)
 Disconnect a disulid bond. More...
 
bool disconnect (Residue *residue1, Residue *residue2)
 Disconnect a disulid bond by its residues. More...
 
bool disconnect (Composite *composite1, Composite *composite2)
 Disconnect a disulid bond by its constitutional atom containers. More...
 

Additional Inherited Members

- Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result result_type
 
typedef AtomContainer argument_type
 
typedef AtomContainerargument_reference
 
typedef const AtomContainerconst_argument_reference
 
typedef AtomContainerargument_pointer
 
typedef const AtomContainerconst_argument_pointer
 

Detailed Description

Disulfid Bond Processor Detection and Computation of disulfid bonds of the atom container.

Definition at line 22 of file disulfidBondProcessor.h.

Member Typedef Documentation

◆ DisulfidBond

Definition at line 29 of file disulfidBondProcessor.h.

◆ DisulfidBonds

Definition at line 30 of file disulfidBondProcessor.h.

Constructor & Destructor Documentation

◆ DisulfidBondProcessor()

BALL::DisulfidBondProcessor::DisulfidBondProcessor ( )

Default Constructor.

◆ ~DisulfidBondProcessor()

virtual BALL::DisulfidBondProcessor::~DisulfidBondProcessor ( )
virtual

Destructor.

Member Function Documentation

◆ BALL_CREATE()

BALL::DisulfidBondProcessor::BALL_CREATE ( DisulfidBondProcessor  )

◆ clear()

void BALL::DisulfidBondProcessor::clear ( )

Clears the data structures.

◆ connect() [1/3]

bool BALL::DisulfidBondProcessor::connect ( Atom atom1,
Atom atom2,
bool  toggle = false 
)

Connect two sulfurs by disulid bond.

◆ connect() [2/3]

bool BALL::DisulfidBondProcessor::connect ( Composite composite1,
Composite composite2,
bool  toggle = false 
)

Connect two atom containers by disulid bond.

◆ connect() [3/3]

bool BALL::DisulfidBondProcessor::connect ( Residue residue1,
Residue residue2,
bool  toggle = false 
)

Connect two residues by disulid bond.

◆ disconnect() [1/3]

bool BALL::DisulfidBondProcessor::disconnect ( Atom atom1,
Atom atom2 
)

Disconnect a disulid bond.

◆ disconnect() [2/3]

bool BALL::DisulfidBondProcessor::disconnect ( Composite composite1,
Composite composite2 
)

Disconnect a disulid bond by its constitutional atom containers.

◆ disconnect() [3/3]

bool BALL::DisulfidBondProcessor::disconnect ( Residue residue1,
Residue residue2 
)

Disconnect a disulid bond by its residues.

◆ finish()

virtual bool BALL::DisulfidBondProcessor::finish ( )
virtual

Processor method which is called after the operator()-call.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

◆ getDisulfidBonds() [1/2]

DisulfidBonds & BALL::DisulfidBondProcessor::getDisulfidBonds ( )
inline

Return the vector of disulfid bonds.

Definition at line 75 of file disulfidBondProcessor.h.

◆ getDisulfidBonds() [2/2]

const DisulfidBonds & BALL::DisulfidBondProcessor::getDisulfidBonds ( ) const
inline

Return the vector of disulfid bonds, const variant.

Definition at line 78 of file disulfidBondProcessor.h.

◆ getNumberOfDetectedDisulfidBonds()

Size BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds ( )
inline

Return the number of detected disulfid bonds.

Definition at line 72 of file disulfidBondProcessor.h.

◆ operator()()

virtual Processor::Result BALL::DisulfidBondProcessor::operator() ( AtomContainer ac)
virtual

Operator () for the processor

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

◆ start()

virtual bool BALL::DisulfidBondProcessor::start ( )
virtual

Processor method which is called before the operator()-call.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Member Data Documentation

◆ sulfur_bridges_

DisulfidBonds BALL::DisulfidBondProcessor::sulfur_bridges_
protected

Definition at line 102 of file disulfidBondProcessor.h.