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Public Types | Public Member Functions | Static Public Member Functions | Protected Member Functions | Private Types | Private Attributes | List of all members
protocols::noesy_assign::PeakCalibrator Class Referenceabstract

#include <PeakCalibrator.hh>

Inheritance diagram for protocols::noesy_assign::PeakCalibrator:
Inheritance graph
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Public Types

typedef std::bitset< MAX_TYPETypeCumulator
 

Public Member Functions

 ~PeakCalibrator () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 PeakCalibrator (int target_sign)
 
virtual PeakCalibratorOP fresh_instance ()=0
 
void reset_statistics ()
 
void collect_target_statistics (core::Real, TypeCumulator const &)
 
bool interpolate_on_statistics ()
 
virtual void collect_upperbound_statistics (core::Size, TypeCumulator const &)=0
 
virtual void init_calibrator ()
 
core::Real operator() (CALIBRATION_ATOM_TYPE atom) const
 
core::Real calibration_constant (CALIBRATION_ATOM_TYPE type) const
 
void interpolate_too_small (core::Size type)
 
void interpolate_too_big (core::Size type)
 
void reset_calibration_constants ()
 
void add_peak (CrossPeakOP peak)
 
void set_new_upper_bounds ()
 
void do_calibration ()
 
void set_target_and_tolerance (core::Real target, core::Real tolerance)
 
virtual void eliminate_violated_constraints ()
 

Static Public Member Functions

static CALIBRATION_ATOM_TYPE atom_type (core::id::NamedAtomID const &atom, core::chemical::AA aa)
 

Protected Member Functions

utility::vector1< CrossPeakOP > const & peaks ()
 

Private Types

typedef std::list< core::RealTargetValues
 

Private Attributes

core::Size max_type_direct_
 
core::Real accumulated_target_ [MAX_TYPE]
 
TargetValues target_values_ [MAX_TYPE]
 
core::Size accumulated_count_ [MAX_TYPE]
 
core::Real calibration_constant_ [MAX_TYPE]
 
core::Real calibration_constant_lows_ [MAX_TYPE]
 
core::Real calibration_constant_highs_ [MAX_TYPE]
 
core::Size max_type_
 
utility::vector1< CrossPeakOPpeaks_
 
core::Real tolerance_
 
core::Real target_
 
int target_sign_
 

Member Typedef Documentation

◆ TargetValues

◆ TypeCumulator

Constructor & Destructor Documentation

◆ ~PeakCalibrator()

protocols::noesy_assign::PeakCalibrator::~PeakCalibrator ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

◆ PeakCalibrator()

protocols::noesy_assign::PeakCalibrator::PeakCalibrator ( int  target_sign)

Member Function Documentation

◆ add_peak()

void protocols::noesy_assign::PeakCalibrator::add_peak ( CrossPeakOP  peak)

References peaks_.

◆ atom_type()

CALIBRATION_ATOM_TYPE protocols::noesy_assign::PeakCalibrator::atom_type ( core::id::NamedAtomID const &  atom,
core::chemical::AA  aa 
)
static

◆ calibration_constant()

core::Real protocols::noesy_assign::PeakCalibrator::calibration_constant ( CALIBRATION_ATOM_TYPE  type) const
inline

References calibration_constant_.

Referenced by operator()().

◆ collect_target_statistics()

void protocols::noesy_assign::PeakCalibrator::collect_target_statistics ( core::Real  target,
TypeCumulator const &  types 
)

◆ collect_upperbound_statistics()

virtual void protocols::noesy_assign::PeakCalibrator::collect_upperbound_statistics ( core::Size  ,
TypeCumulator const &   
)
pure virtual

◆ do_calibration()

void protocols::noesy_assign::PeakCalibrator::do_calibration ( )

◆ eliminate_violated_constraints()

virtual void protocols::noesy_assign::PeakCalibrator::eliminate_violated_constraints ( )
inlinevirtual

◆ fresh_instance()

virtual PeakCalibratorOP protocols::noesy_assign::PeakCalibrator::fresh_instance ( )
pure virtual

◆ init_calibrator()

virtual void protocols::noesy_assign::PeakCalibrator::init_calibrator ( )
inlinevirtual

◆ interpolate_on_statistics()

bool protocols::noesy_assign::PeakCalibrator::interpolate_on_statistics ( )

◆ interpolate_too_big()

void protocols::noesy_assign::PeakCalibrator::interpolate_too_big ( core::Size  type)

◆ interpolate_too_small()

void protocols::noesy_assign::PeakCalibrator::interpolate_too_small ( core::Size  type)

◆ operator()()

core::Real protocols::noesy_assign::PeakCalibrator::operator() ( CALIBRATION_ATOM_TYPE  atom) const
inline

◆ peaks()

utility::vector1< CrossPeakOP > const& protocols::noesy_assign::PeakCalibrator::peaks ( )
inlineprotected

References peaks_.

◆ reset_calibration_constants()

void protocols::noesy_assign::PeakCalibrator::reset_calibration_constants ( )

◆ reset_statistics()

void protocols::noesy_assign::PeakCalibrator::reset_statistics ( )

◆ set_new_upper_bounds()

void protocols::noesy_assign::PeakCalibrator::set_new_upper_bounds ( )

References collect_upperbound_statistics(), and peaks_.

Referenced by do_calibration().

◆ set_target_and_tolerance()

void protocols::noesy_assign::PeakCalibrator::set_target_and_tolerance ( core::Real  target,
core::Real  tolerance 
)

References target_, and tolerance_.

Member Data Documentation

◆ accumulated_count_

core::Size protocols::noesy_assign::PeakCalibrator::accumulated_count_[MAX_TYPE]
private

◆ accumulated_target_

core::Real protocols::noesy_assign::PeakCalibrator::accumulated_target_[MAX_TYPE]
private

◆ calibration_constant_

core::Real protocols::noesy_assign::PeakCalibrator::calibration_constant_[MAX_TYPE]
private

◆ calibration_constant_highs_

core::Real protocols::noesy_assign::PeakCalibrator::calibration_constant_highs_[MAX_TYPE]
private

◆ calibration_constant_lows_

core::Real protocols::noesy_assign::PeakCalibrator::calibration_constant_lows_[MAX_TYPE]
private

◆ max_type_

core::Size protocols::noesy_assign::PeakCalibrator::max_type_
private

◆ max_type_direct_

core::Size protocols::noesy_assign::PeakCalibrator::max_type_direct_
private

◆ peaks_

utility::vector1< CrossPeakOP > protocols::noesy_assign::PeakCalibrator::peaks_
private

◆ target_

core::Real protocols::noesy_assign::PeakCalibrator::target_
private

◆ target_sign_

int protocols::noesy_assign::PeakCalibrator::target_sign_
private

◆ target_values_

TargetValues protocols::noesy_assign::PeakCalibrator::target_values_[MAX_TYPE]
private

◆ tolerance_

core::Real protocols::noesy_assign::PeakCalibrator::tolerance_
private

The documentation for this class was generated from the following files: