core::scoring::ResidualDipolarCoupling Class Reference

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

#include <ResidualDipolarCoupling.hh>

Inheritance diagram for core::scoring::ResidualDipolarCoupling:

Collaboration diagram for core::scoring::ResidualDipolarCoupling:

Public Types
typedef core::Real	Real
typedef core::Size	Size
typedef utility::vector1 < core::scoring::RDC >	RDC_lines
typedef core::Real	Tensor [3][3]
typedef core::Real	rvec [3]

Public Member Functions
	ResidualDipolarCoupling (std::string const &filename="")
	standard c'stor – will access option -in:file:rdc to read RDC data More...
	ResidualDipolarCoupling (RDC_lines data_in)
	alternative c'stor if you have a list of RDC lines More...
	ResidualDipolarCoupling (ResidualDipolarCoupling const &other)
ResidualDipolarCoupling &	operator= (ResidualDipolarCoupling const &other)
virtual	~ResidualDipolarCoupling ()
basic::datacache::CacheableDataOP	clone () const
core::Real	compute_dipscore (core::pose::Pose const &pose)
	compute dipolar score for given pose will set alignment tensor and force-fields in RDC More...
core::Real	compute_dipscore_nls (core::pose::Pose const &pose)
	fit rdc using RDC data More...
core::Real	compute_dipscore_nlsDa (core::pose::Pose const &pose, utility::vector1< Real > const tensorDa)
core::Real	compute_dipscore_nlsR (core::pose::Pose const &pose, utility::vector1< Real > const tensorR)
core::Real	compute_dipscore_nlsDaR (core::pose::Pose const &pose, utility::vector1< Real > const tensorDa, utility::vector1< Real > const tensorR)
Real	iterate_tensor_weights (core::pose::Pose const &pose, core::Real sigma2, core::Real tolerance, bool reset)
void	show (std::ostream &) const
void	read_RDC_file ()
	read RDC data from file More...
void	preprocess_data ()
	fill internal buffers... call always when RDC lines change. More...
void	release_buffers ()
	free memory of buffers More...
void	reserve_buffers ()
	get memory for buffers More...
RDC_lines const &	get_RDC_data () const
	get the raw RDC data More...
Real	Q () const
	return the Q value ( cornilescu ) — only valid after compute_dipscore More...
Real	R () const
	return the R value ( M Clore ) — only valid after compute_dipscore More...
core::Size	get_n_alignments () const
Tensor *	tensor ()
	return tensor of certain experiment... exp_id starts at 1 More...
core::Real	get_al_tensor_trace (core::Size ex) const
core::Real	get_al_tensor_max_z (core::Size ex) const
void	compute_tensor_stats ()
void	show_tensor_stats (std::ostream &, core::Size ex) const
void	show_tensor_matrix (std::ostream &, core::Size ex) const
void	show_rdc_values (std::ostream &, core::Size ex) const
void	show_tensor_stats_nls (std::ostream &, core::Size ex, const double *par) const

Private Types
typedef core::Real	rvec5 [5]
	some internal buffers in More...
typedef core::Real	Tensor5 [5][5]

Private Member Functions
void	read_RDC_file (Size nex, std::string const &filename)
	read RDC data from file More...
RDC_lines &	get_RDC_data_ref ()
	non-const reference to RDC data private use only. More...

Private Attributes
RDC_lines	All_RDC_lines_
rvec *	EV_
rvec5 *	D_
rvec5 *	rhs_
Tensor *	S_
Tensor5 *	T_
core::Size	nex_
core::Size	nrows_
core::Real	R_
core::Real	rmsd_
Tensor *	SD_
Tensor *	EIG_
core::Real *	FA_
core::Real *	trace_
core::Real *	maxz_
core::Real *	r0_
core::Real *	r1_
core::Real *	r2_
core::Real *	exprdc_
core::Real *	rdcconst_
core::Real *	rdcweight_
core::Size *	lenex_

Detailed Description

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

Definition at line 41 of file ResidualDipolarCoupling.hh.

Member Typedef Documentation

typedef utility::vector1<core::scoring::RDC> core::scoring::ResidualDipolarCoupling::RDC_lines

Definition at line 47 of file ResidualDipolarCoupling.hh.

typedef core::Real core::scoring::ResidualDipolarCoupling::Real

Definition at line 45 of file ResidualDipolarCoupling.hh.

typedef core::Real core::scoring::ResidualDipolarCoupling::rvec[3]

Definition at line 49 of file ResidualDipolarCoupling.hh.

typedef core::Real core::scoring::ResidualDipolarCoupling::rvec5[5]

private

some internal buffers in

Definition at line 178 of file ResidualDipolarCoupling.hh.

typedef core::Size core::scoring::ResidualDipolarCoupling::Size

Definition at line 46 of file ResidualDipolarCoupling.hh.

typedef core::Real core::scoring::ResidualDipolarCoupling::Tensor[3][3]

Definition at line 48 of file ResidualDipolarCoupling.hh.

typedef core::Real core::scoring::ResidualDipolarCoupling::Tensor5[5][5]

private

Definition at line 179 of file ResidualDipolarCoupling.hh.

Constructor & Destructor Documentation

core::scoring::ResidualDipolarCoupling::ResidualDipolarCoupling ( std::string const &  filename = "")

inline

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

Definition at line 59 of file ResidualDipolarCoupling.hh.

References protocols::abinitio::filename(), preprocess_data(), read_RDC_file(), release_buffers(), and reserve_buffers().

Referenced by clone().

core::scoring::ResidualDipolarCoupling::ResidualDipolarCoupling ( RDC_lines  data_in)

inline

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

Definition at line 73 of file ResidualDipolarCoupling.hh.

References preprocess_data(), and reserve_buffers().

core::scoring::ResidualDipolarCoupling::ResidualDipolarCoupling

(

ResidualDipolarCoupling const &

other)

Definition at line 125 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, preprocess_data(), and reserve_buffers().

core::scoring::ResidualDipolarCoupling::~ResidualDipolarCoupling ( )

virtual

Definition at line 250 of file ResidualDipolarCoupling.cc.

References release_buffers().

Member Function Documentation

basic::datacache::CacheableDataOP core::scoring::ResidualDipolarCoupling::clone ( ) const

inline

Definition at line 88 of file ResidualDipolarCoupling.hh.

References ResidualDipolarCoupling().

Real core::scoring::ResidualDipolarCoupling::compute_dipscore

(

core::pose::Pose const &

pose)

compute dipolar score for given pose will set alignment tensor and force-fields in RDC

Definition at line 430 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), compute_tensor_stats(), D_, core::scoring::RDC::Dconst(), core::pose::Pose::dump_pdb(), core::scoring::RDC::fij_, protocols::abinitio::filename(), core::pose::Pose::fold_tree(), core::scoring::m_inv_gen(), nex_, nrows_, Q(), R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_NH, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rhs_, rmsd_, S_, show_rdc_values(), show_tensor_matrix(), show_tensor_stats(), core::io::serialization::size(), core::scoring::sqr(), T_, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar(), core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar(), and iterate_tensor_weights().

Real core::scoring::ResidualDipolarCoupling::compute_dipscore_nls

(

core::pose::Pose const &

pose)

fit rdc using RDC data

Definition at line 883 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), protocols::match::upstream::b, core::pack::dunbrack::c, core::scoring::RDC::Dconst(), core::scoring::evaluaterdc(), exprdc_, core::scoring::RDC::fij_, protocols::abinitio::filename(), core::pose::Pose::fold_tree(), core::scoring::frdc(), core::scoring::RDC::Jdipolar(), lenex_, nex_, nrows_, Q(), r0_, r1_, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar().

Real core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa	(	core::pose::Pose const &	pose,
		utility::vector1< Real > const	tensorDa
	)

Definition at line 1311 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), protocols::match::upstream::b, core::pack::dunbrack::c, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcDa(), exprdc_, core::scoring::RDC::fij_, protocols::abinitio::filename(), core::pose::Pose::fold_tree(), core::scoring::frdcDa(), core::scoring::RDC::Jdipolar(), lenex_, nex_, nrows_, Q(), r0_, r1_, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar().

Real core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR	(	core::pose::Pose const &	pose,
		utility::vector1< Real > const	tensorDa,
		utility::vector1< Real > const	tensorR
	)

Definition at line 1941 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), protocols::match::upstream::b, core::pack::dunbrack::c, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcDaR(), exprdc_, core::scoring::RDC::fij_, protocols::abinitio::filename(), core::pose::Pose::fold_tree(), core::scoring::frdcDaR(), core::scoring::RDC::Jdipolar(), lenex_, nex_, nrows_, Q(), r0_, r1_, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar().

Real core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR	(	core::pose::Pose const &	pose,
		utility::vector1< Real > const	tensorR
	)

Definition at line 1626 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), protocols::match::upstream::b, core::pack::dunbrack::c, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcR(), exprdc_, core::scoring::RDC::fij_, protocols::abinitio::filename(), core::pose::Pose::fold_tree(), core::scoring::frdcR(), core::scoring::RDC::Jdipolar(), lenex_, nex_, nrows_, Q(), r0_, r1_, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar().

void core::scoring::ResidualDipolarCoupling::compute_tensor_stats

(

)

Definition at line 2328 of file ResidualDipolarCoupling.cc.

References core::scoring::compare_by_abs(), EIG_, EV_, core::scoring::jacobi3(), maxz_, nex_, S_, SD_, and trace_.

Referenced by compute_dipscore().

core::Real core::scoring::ResidualDipolarCoupling::get_al_tensor_max_z ( core::Size  ex) const

inline

Definition at line 155 of file ResidualDipolarCoupling.hh.

References maxz_.

core::Real core::scoring::ResidualDipolarCoupling::get_al_tensor_trace ( core::Size  ex) const

inline

Definition at line 149 of file ResidualDipolarCoupling.hh.

References trace_.

core::Size core::scoring::ResidualDipolarCoupling::get_n_alignments ( ) const

inline

Definition at line 136 of file ResidualDipolarCoupling.hh.

References nex_.

RDC_lines const& core::scoring::ResidualDipolarCoupling::get_RDC_data ( ) const

inline

get the raw RDC data

Definition at line 121 of file ResidualDipolarCoupling.hh.

References All_RDC_lines_.

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergy::eval_atom_derivative(), core::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_atom_derivative(), core::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar(), core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar(), protocols::simple_filters::SelectRDC_Evaluator::init_rdcs(), protocols::scoring::ResidualDipolarCouplingRigidSegments::read_RDCs_from_cmdline(), core::scoring::methods::ResidualDipolarCouplingEnergy::setup_for_minimizing(), and core::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::setup_for_minimizing().

RDC_lines& core::scoring::ResidualDipolarCoupling::get_RDC_data_ref ( )

private

non-const reference to RDC data private use only.

Real core::scoring::ResidualDipolarCoupling::iterate_tensor_weights	(	core::pose::Pose const &	pose,
		core::Real	sigma2,
		core::Real	tolerance,
		bool	reset
	)

Definition at line 391 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, compute_dipscore(), and core::scoring::tr().

Referenced by core::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar(), and core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar().

ResidualDipolarCoupling & core::scoring::ResidualDipolarCoupling::operator=

(

ResidualDipolarCoupling const &

other)

Definition at line 135 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, preprocess_data(), release_buffers(), and reserve_buffers().

void core::scoring::ResidualDipolarCoupling::preprocess_data

(

)

fill internal buffers... call always when RDC lines change.

Definition at line 303 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, nex_, and nrows_.

Referenced by operator=(), read_RDC_file(), and ResidualDipolarCoupling().

Real core::scoring::ResidualDipolarCoupling::Q ( ) const

inline

return the Q value ( cornilescu ) — only valid after compute_dipscore

Definition at line 126 of file ResidualDipolarCoupling.hh.

References R().

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), and compute_dipscore_nlsR().

Real core::scoring::ResidualDipolarCoupling::R ( ) const

inline

return the R value ( M Clore ) — only valid after compute_dipscore

Definition at line 131 of file ResidualDipolarCoupling.hh.

References R_.

Referenced by Q().

void core::scoring::ResidualDipolarCoupling::read_RDC_file

(

)

read RDC data from file

Definition at line 197 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, protocols::abinitio::filename(), nex_, preprocess_data(), core::scoring::rdc, release_buffers(), reserve_buffers(), core::io::serialization::size(), and core::scoring::tr().

Referenced by ResidualDipolarCoupling().

void core::scoring::ResidualDipolarCoupling::read_RDC_file ( Size  nex, std::string const &  filename  )

private

read RDC data from file

Definition at line 144 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_, and core::scoring::tr().

void core::scoring::ResidualDipolarCoupling::release_buffers

(

)

free memory of buffers

Definition at line 281 of file ResidualDipolarCoupling.cc.

References D_, EIG_, EV_, exprdc_, FA_, lenex_, maxz_, r0_, r1_, r2_, rdcconst_, rdcweight_, rhs_, S_, SD_, T_, and trace_.

Referenced by operator=(), read_RDC_file(), ResidualDipolarCoupling(), and ~ResidualDipolarCoupling().

void core::scoring::ResidualDipolarCoupling::reserve_buffers

(

)

get memory for buffers

Definition at line 254 of file ResidualDipolarCoupling.cc.

References D_, EIG_, EV_, exprdc_, FA_, lenex_, maxz_, nex_, nrows_, r0_, r1_, r2_, rdcconst_, rdcweight_, rhs_, S_, SD_, T_, core::scoring::tr(), and trace_.

Referenced by operator=(), read_RDC_file(), and ResidualDipolarCoupling().

void core::scoring::ResidualDipolarCoupling::show

(

std::ostream &

out)

const

Definition at line 101 of file ResidualDipolarCoupling.cc.

References All_RDC_lines_.

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

void core::scoring::ResidualDipolarCoupling::show_rdc_values	(	std::ostream &	out,
		core::Size	ex
	)		const

Definition at line 2299 of file ResidualDipolarCoupling.cc.

References protocols::comparative_modeling::features::A, All_RDC_lines_, core::io::raw_data::precision(), core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_NC, and core::scoring::RDC::RDC_TYPE_NH.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), and compute_dipscore_nlsR().

void core::scoring::ResidualDipolarCoupling::show_tensor_matrix	(	std::ostream &	out,
		core::Size	ex
	)		const

Definition at line 2285 of file ResidualDipolarCoupling.cc.

References protocols::comparative_modeling::features::A, EIG_, EV_, and core::io::raw_data::precision().

Referenced by compute_dipscore().

void core::scoring::ResidualDipolarCoupling::show_tensor_stats	(	std::ostream &	out,
		core::Size	ex
	)		const

Definition at line 2256 of file ResidualDipolarCoupling.cc.

References protocols::comparative_modeling::features::A, EV_, and core::io::raw_data::precision().

Referenced by compute_dipscore().

void core::scoring::ResidualDipolarCoupling::show_tensor_stats_nls	(	std::ostream &	out,
		core::Size	ex,
		const double *	par
	)		const

Definition at line 2272 of file ResidualDipolarCoupling.cc.

References protocols::comparative_modeling::features::A, and core::io::raw_data::precision().

Tensor* core::scoring::ResidualDipolarCoupling::tensor ( )

inline

return tensor of certain experiment... exp_id starts at 1

Definition at line 139 of file ResidualDipolarCoupling.hh.

References S_.

Member Data Documentation

RDC_lines core::scoring::ResidualDipolarCoupling::All_RDC_lines_

private

Definition at line 180 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), get_RDC_data(), iterate_tensor_weights(), operator=(), preprocess_data(), read_RDC_file(), ResidualDipolarCoupling(), show(), and show_rdc_values().

rvec5* core::scoring::ResidualDipolarCoupling::D_

private

Definition at line 182 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), release_buffers(), and reserve_buffers().

Tensor* core::scoring::ResidualDipolarCoupling::EIG_

private

Definition at line 193 of file ResidualDipolarCoupling.hh.

Referenced by compute_tensor_stats(), release_buffers(), reserve_buffers(), and show_tensor_matrix().

rvec* core::scoring::ResidualDipolarCoupling::EV_

private

Definition at line 181 of file ResidualDipolarCoupling.hh.

Referenced by compute_tensor_stats(), release_buffers(), reserve_buffers(), show_tensor_matrix(), and show_tensor_stats().

core::Real* core::scoring::ResidualDipolarCoupling::exprdc_

private

Definition at line 202 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::FA_

private

Definition at line 194 of file ResidualDipolarCoupling.hh.

Referenced by release_buffers(), and reserve_buffers().

core::Size* core::scoring::ResidualDipolarCoupling::lenex_

private

Definition at line 205 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::maxz_

private

Definition at line 196 of file ResidualDipolarCoupling.hh.

Referenced by compute_tensor_stats(), get_al_tensor_max_z(), release_buffers(), and reserve_buffers().

core::Size core::scoring::ResidualDipolarCoupling::nex_

private

Definition at line 186 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), compute_tensor_stats(), get_n_alignments(), preprocess_data(), read_RDC_file(), and reserve_buffers().

core::Size core::scoring::ResidualDipolarCoupling::nrows_

private

Definition at line 187 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), preprocess_data(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::r0_

private

Definition at line 199 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::r1_

private

Definition at line 200 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::r2_

private

Definition at line 201 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real core::scoring::ResidualDipolarCoupling::R_

private

Definition at line 188 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), and R().

core::Real* core::scoring::ResidualDipolarCoupling::rdcconst_

private

Definition at line 203 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::rdcweight_

private

Definition at line 204 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), compute_dipscore_nlsR(), release_buffers(), and reserve_buffers().

rvec5* core::scoring::ResidualDipolarCoupling::rhs_

private

Definition at line 183 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), release_buffers(), and reserve_buffers().

core::Real core::scoring::ResidualDipolarCoupling::rmsd_

private

Definition at line 189 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_dipscore_nls(), compute_dipscore_nlsDa(), compute_dipscore_nlsDaR(), and compute_dipscore_nlsR().

Tensor* core::scoring::ResidualDipolarCoupling::S_

private

Definition at line 184 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), compute_tensor_stats(), release_buffers(), reserve_buffers(), and tensor().

Tensor* core::scoring::ResidualDipolarCoupling::SD_

private

Definition at line 192 of file ResidualDipolarCoupling.hh.

Referenced by compute_tensor_stats(), release_buffers(), and reserve_buffers().

Tensor5* core::scoring::ResidualDipolarCoupling::T_

private

Definition at line 185 of file ResidualDipolarCoupling.hh.

Referenced by compute_dipscore(), release_buffers(), and reserve_buffers().

core::Real* core::scoring::ResidualDipolarCoupling::trace_

private

Definition at line 195 of file ResidualDipolarCoupling.hh.

Referenced by compute_tensor_stats(), get_al_tensor_trace(), release_buffers(), and reserve_buffers().

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

• src/core/scoring/ResidualDipolarCoupling.hh
• src/core/scoring/ResidualDipolarCoupling.cc