protocols::scoring::ResidualDipolarCouplingRigidSegments Class Reference

ResidualDipolarCouplingRigidSegmentss are mainly handled by this class related classed: RDC — a single line in an RDC file - representing a single dipolar coupling ResidualDipolarCouplingRigidSegmentsEnergy – an energy method which triggers computations handled by this class. More...

#include <ResidualDipolarCouplingRigidSegments.hh>

Inheritance diagram for protocols::scoring::ResidualDipolarCouplingRigidSegments:

Public Types
typedef core::Real	Real
typedef core::Size	Size
typedef core::scoring::ResidualDipolarCoupling	ResidualDipolarCoupling
typedef core::scoring::ResidualDipolarCoupling::RDC_lines	RDC_lines
typedef utility::vector1 < core::scoring::ResidualDipolarCouplingOP >	RDC_Segments

Public Member Functions
	ResidualDipolarCouplingRigidSegments ()
	standard c'stor – will access option -in:file:rdc to read RDC data More...
basic::datacache::CacheableDataOP	clone () const override
	alternative c'stor if you have a list of RDC lines More...
core::Real	compute_total_score (core::pose::Pose const &pose) const
	compute dipolar score for given segment definition alignment tensor optimization will be performed for each segment individually More...
core::Real	compute_pairwise_score () const
void	show (std::ostream &) const
	read RDC data from file More...

Private Member Functions
void	sort_into_segments (RDC_lines all_rdcs)
	read RDC data from file More...
RDC_lines	read_RDCs_from_cmdline () const
void	read_RDC_segment_file_from_cmdline ()
void	read_RDC_segment_file (std::string const &)
core::Size	find_segid_from_RDC_line (core::scoring::RDC const &line) const
core::Size	find_effective_plane (core::scoring::RDC const &line) const

Private Attributes
RDC_Segments	rdc_segments_
protocols::loops::Loops	segment_definitions_

Detailed Description

ResidualDipolarCouplingRigidSegmentss are mainly handled by this class related classed: RDC — a single line in an RDC file - representing a single dipolar coupling ResidualDipolarCouplingRigidSegmentsEnergy – an energy method which triggers computations handled by this class.

Member Typedef Documentation

typedef core::scoring::ResidualDipolarCoupling::RDC_lines protocols::scoring::ResidualDipolarCouplingRigidSegments::RDC_lines

typedef utility::vector1< core::scoring::ResidualDipolarCouplingOP > protocols::scoring::ResidualDipolarCouplingRigidSegments::RDC_Segments

typedef core::Real protocols::scoring::ResidualDipolarCouplingRigidSegments::Real

typedef core::scoring::ResidualDipolarCoupling protocols::scoring::ResidualDipolarCouplingRigidSegments::ResidualDipolarCoupling

typedef core::Size protocols::scoring::ResidualDipolarCouplingRigidSegments::Size

Constructor & Destructor Documentation

protocols::scoring::ResidualDipolarCouplingRigidSegments::ResidualDipolarCouplingRigidSegments ( )

inline

standard c'stor – will access option -in:file:rdc to read RDC data

References read_RDC_segment_file_from_cmdline(), read_RDCs_from_cmdline(), and sort_into_segments().

Member Function Documentation

basic::datacache::CacheableDataOP protocols::scoring::ResidualDipolarCouplingRigidSegments::clone ( ) const

inlineoverride

alternative c'stor if you have a list of RDC lines

Real protocols::scoring::ResidualDipolarCouplingRigidSegments::compute_pairwise_score

(

)

const

References protocols::hybridization::score, and tr().

Referenced by protocols::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar().

Real protocols::scoring::ResidualDipolarCouplingRigidSegments::compute_total_score

(

core::pose::Pose const &

pose

)

const

compute dipolar score for given segment definition alignment tensor optimization will be performed for each segment individually

References protocols::hybridization::score.

Referenced by protocols::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar().

Size protocols::scoring::ResidualDipolarCouplingRigidSegments::find_effective_plane ( core::scoring::RDC const &  line ) const

private

References core::scoring::RDC::res1(), and core::scoring::RDC::res2().

Size protocols::scoring::ResidualDipolarCouplingRigidSegments::find_segid_from_RDC_line ( core::scoring::RDC const &  line ) const

private

void protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDC_segment_file ( std::string const &  filename )

private

References protocols::loops::PoseNumberedLoopFileReader::hijack_loop_reading_code_set_loop_line_begin_token(), and protocols::loops::PoseNumberedLoopFileReader::read_pose_numbered_loops_file().

void protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDC_segment_file_from_cmdline ( )

private

Referenced by ResidualDipolarCouplingRigidSegments().

core::scoring::ResidualDipolarCoupling::RDC_lines protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDCs_from_cmdline ( ) const

private

References core::scoring::ResidualDipolarCoupling::get_RDC_data().

Referenced by ResidualDipolarCouplingRigidSegments().

void protocols::scoring::ResidualDipolarCouplingRigidSegments::show

(

std::ostream &

out

)

const

read RDC data from file

total score must have been evaluated before calls to this method are made.

Referenced by protocols::scoring::operator<<().

void protocols::scoring::ResidualDipolarCouplingRigidSegments::sort_into_segments ( RDC_lines  all_rdcs )

private

read RDC data from file

Referenced by ResidualDipolarCouplingRigidSegments().

Member Data Documentation

RDC_Segments protocols::scoring::ResidualDipolarCouplingRigidSegments::rdc_segments_

private

protocols::loops::Loops protocols::scoring::ResidualDipolarCouplingRigidSegments::segment_definitions_

private

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

• src/protocols/scoring/ResidualDipolarCouplingRigidSegments.hh
• src/protocols/scoring/ResidualDipolarCouplingRigidSegments.cc