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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:
Inheritance graph
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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

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
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
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
void protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDC_segment_file_from_cmdline ( )
private
core::scoring::ResidualDipolarCoupling::RDC_lines protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDCs_from_cmdline ( ) const
private
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

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