protocols::noesy_assign::StructureDependentPeakCalibrator Class Reference

#include <StructureDependentPeakCalibrator.hh>

Inheritance diagram for protocols::noesy_assign::StructureDependentPeakCalibrator:

Collaboration diagram for protocols::noesy_assign::StructureDependentPeakCalibrator:

Public Types
typedef utility::vector1 < core::pose::PoseOP >	PoseVector
Public Types inherited from protocols::noesy_assign::PeakCalibrator
typedef std::bitset< MAX_TYPE >	TypeCumulator

Public Member Functions
	StructureDependentPeakCalibrator (PoseVector const &structures, core::Real dcalibrate)
virtual PeakCalibratorOP	fresh_instance ()
virtual void	collect_upperbound_statistics (core::Size, TypeCumulator const &)
virtual void	init_calibrator ()
void	generate_constraints ()
void	eliminate_violated_constraints ()
Public Member Functions inherited from protocols::noesy_assign::PeakCalibrator
virtual	~PeakCalibrator ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	PeakCalibrator (int target_sign)
void	reset_statistics ()
void	collect_target_statistics (core::Real, TypeCumulator const &)
bool	interpolate_on_statistics ()
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)

Private Attributes
PoseVector	structures_
utility::vector1 < core::scoring::constraints::ConstraintOP >	constraints_
core::Real	dcalibrate_

Additional Inherited Members
Static Public Member Functions inherited from protocols::noesy_assign::PeakCalibrator
static CALIBRATION_ATOM_TYPE	atom_type (core::id::NamedAtomID const &atom, core::chemical::AA aa)
Protected Member Functions inherited from protocols::noesy_assign::PeakCalibrator
utility::vector1< CrossPeakOP > const &	peaks ()

Detailed Description

Definition at line 38 of file StructureDependentPeakCalibrator.hh.

Member Typedef Documentation

typedef utility::vector1< core::pose::PoseOP > protocols::noesy_assign::StructureDependentPeakCalibrator::PoseVector

Definition at line 40 of file StructureDependentPeakCalibrator.hh.

Constructor & Destructor Documentation

protocols::noesy_assign::StructureDependentPeakCalibrator::StructureDependentPeakCalibrator ( PoseVector const &  structures, core::Real  dcalibrate  )

inline

Definition at line 42 of file StructureDependentPeakCalibrator.hh.

Referenced by fresh_instance().

Member Function Documentation

void protocols::noesy_assign::StructureDependentPeakCalibrator::collect_upperbound_statistics ( core::Size  peak, TypeCumulator const &  types  )

virtual

Implements protocols::noesy_assign::PeakCalibrator.

Definition at line 76 of file StructureDependentPeakCalibrator.cc.

References protocols::noesy_assign::PeakAssignmentParameters::calibration_convergence_, protocols::noesy_assign::PeakAssignmentParameters::calibration_ignore_eliminated_peaks_, and core::io::serialization::size().

void protocols::noesy_assign::StructureDependentPeakCalibrator::eliminate_violated_constraints ( )

virtual

Reimplemented from protocols::noesy_assign::PeakCalibrator.

Definition at line 109 of file StructureDependentPeakCalibrator.cc.

References protocols::noesy_assign::PeakAssignmentParameters::calibration_max_nudging_, protocols::noesy_assign::PeakAssignmentParameters::calibration_start_nudging_, protocols::noesy_assign::PeakAssignmentParameters::calibration_stop_nudging_, protocols::noesy_assign::PeakAssignmentParameters::dcut_, protocols::noesy_assign::PeakAssignmentParameters::local_distviol_cutoff_, protocols::noesy_assign::PeakAssignmentParameters::local_distviol_cutoff_buffer_, protocols::noesy_assign::PeakAssignmentParameters::local_distviol_global_buffer_, protocols::noesy_assign::PeakAssignmentParameters::local_distviol_global_factor_, protocols::noesy_assign::PeakAssignmentParameters::local_distviol_range_, protocols::noesy_assign::PeakAssignmentParameters::nr_conformers_violatable_, tr(), and protocols::noesy_assign::PeakAssignmentParameters::use_local_distviol_.

virtual PeakCalibratorOP protocols::noesy_assign::StructureDependentPeakCalibrator::fresh_instance ( )

inlinevirtual

Implements protocols::noesy_assign::PeakCalibrator.

Definition at line 48 of file StructureDependentPeakCalibrator.hh.

References dcalibrate_, StructureDependentPeakCalibrator(), and structures_.

void protocols::noesy_assign::StructureDependentPeakCalibrator::generate_constraints

(

)

Definition at line 63 of file StructureDependentPeakCalibrator.cc.

References core::io::serialization::size().

void protocols::noesy_assign::StructureDependentPeakCalibrator::init_calibrator ( )

virtual

Reimplemented from protocols::noesy_assign::PeakCalibrator.

Definition at line 59 of file StructureDependentPeakCalibrator.cc.

Member Data Documentation

utility::vector1< core::scoring::constraints::ConstraintOP > protocols::noesy_assign::StructureDependentPeakCalibrator::constraints_

private

Definition at line 67 of file StructureDependentPeakCalibrator.hh.

core::Real protocols::noesy_assign::StructureDependentPeakCalibrator::dcalibrate_

private

Definition at line 68 of file StructureDependentPeakCalibrator.hh.

Referenced by fresh_instance().

PoseVector protocols::noesy_assign::StructureDependentPeakCalibrator::structures_

private

Definition at line 66 of file StructureDependentPeakCalibrator.hh.

Referenced by fresh_instance().

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

• src/protocols/noesy_assign/StructureDependentPeakCalibrator.hh
• src/protocols/noesy_assign/StructureDependentPeakCalibrator.cc