Rosetta Core  2014.35
Public Types | Public Member Functions | Private Types | Private Member Functions | Private Attributes | List of all members
core::scoring::ResidualDipolarCoupling Class Reference

ResidualDipolarCouplings are mainly handled by this class. More...

#include <ResidualDipolarCoupling.hh>

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
 
- Public Member Functions inherited from basic::datacache::CacheableData
virtual ~CacheableData ()
 

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.

Member Typedef Documentation

typedef utility::vector1<core::scoring::RDC> core::scoring::ResidualDipolarCoupling::RDC_lines
typedef core::Real core::scoring::ResidualDipolarCoupling::Real
typedef core::Real core::scoring::ResidualDipolarCoupling::rvec[3]
typedef core::Real core::scoring::ResidualDipolarCoupling::rvec5[5]
private

some internal buffers in

typedef core::Size core::scoring::ResidualDipolarCoupling::Size
typedef core::Real core::scoring::ResidualDipolarCoupling::Tensor[3][3]
typedef core::Real core::scoring::ResidualDipolarCoupling::Tensor5[5][5]
private

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

References 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

References preprocess_data(), and reserve_buffers().

core::scoring::ResidualDipolarCoupling::ResidualDipolarCoupling ( ResidualDipolarCoupling const &  other)

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

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

References release_buffers().

Member Function Documentation

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

Implements basic::datacache::CacheableData.

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

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), utility::io::ozstream::close(), compute_tensor_stats(), basic::options::OptionKeys::rdc::correct_NH_length, D_, core::scoring::RDC::Dconst(), core::pose::Pose::dump_pdb(), core::scoring::RDC::fij_, filename(), core::pose::Pose::fold_tree(), core::scoring::m_inv_gen(), nex_, nrows_, utility::io::ozstream::open_append(), option, basic::options::option, out, Q(), r2, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_NH, basic::options::OptionKeys::rdc::reduced_couplings, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rhs_, rmsd_, runtime_assert, S_, show_rdc_values(), show_tensor_matrix(), show_tensor_stats(), core::io::serialization::size(), core::scoring::sqr(), T_, tag, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr, user, utility_exit_with_message, weight, and 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

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), core::pack::dunbrack::c, utility::io::ozstream::close(), basic::options::OptionKeys::rdc::correct_NH_length, core::scoring::RDC::Dconst(), core::scoring::evaluaterdc(), exprdc_, core::scoring::RDC::fij_, filename(), numeric::nls::lm_status_struct::fnorm, core::pose::Pose::fold_tree(), core::scoring::frdc(), core::scoring::RDC::Jdipolar(), lenex_, numeric::nls::lm_printout_std(), numeric::nls::lmmin(), nex_, basic::options::OptionKeys::rdc::nlsrepeat, numeric::xyzVector< class >::norm_squared(), nrows_, utility::io::ozstream::open_append(), option, basic::options::option, out, numeric::NumericTraits< class >::pi(), Q(), r0_, r1_, r2, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_CHN, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NCA, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, runtime_assert, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), tag, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr, numeric::random::uniform(), user, utility_exit_with_message, weight, and 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 
)

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), core::pack::dunbrack::c, utility::io::ozstream::close(), basic::options::OptionKeys::rdc::correct_NH_length, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcDa(), exprdc_, core::scoring::RDC::fij_, filename(), numeric::nls::lm_status_struct::fnorm, core::pose::Pose::fold_tree(), core::scoring::frdcDa(), core::scoring::RDC::Jdipolar(), lenex_, numeric::nls::lm_printout_std(), numeric::nls::lmmin(), nex_, basic::options::OptionKeys::rdc::nlsrepeat, numeric::xyzVector< class >::norm_squared(), nrows_, utility::io::ozstream::open_append(), option, basic::options::option, out, numeric::NumericTraits< class >::pi(), Q(), r0_, r1_, r2, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_CHN, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NCA, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, runtime_assert, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), tag, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr, numeric::random::uniform(), user, utility_exit_with_message, weight, and 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 
)

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), core::pack::dunbrack::c, utility::io::ozstream::close(), basic::options::OptionKeys::rdc::correct_NH_length, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcDaR(), exprdc_, core::scoring::RDC::fij_, filename(), numeric::nls::lm_status_struct::fnorm, core::pose::Pose::fold_tree(), core::scoring::frdcDaR(), core::scoring::RDC::Jdipolar(), lenex_, numeric::nls::lm_printout_std(), numeric::nls::lmmin(), nex_, basic::options::OptionKeys::rdc::nlsrepeat, numeric::xyzVector< class >::norm_squared(), nrows_, utility::io::ozstream::open_append(), option, basic::options::option, out, numeric::NumericTraits< class >::pi(), Q(), r0_, r1_, r2, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_CHN, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NCA, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, runtime_assert, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), tag, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr, numeric::random::uniform(), user, utility_exit_with_message, weight, and 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 
)

References All_RDC_lines_, core::scoring::RDC::atom1(), core::scoring::RDC::atom2(), core::pack::dunbrack::c, utility::io::ozstream::close(), basic::options::OptionKeys::rdc::correct_NH_length, core::scoring::RDC::Dconst(), core::scoring::evaluaterdcR(), exprdc_, core::scoring::RDC::fij_, filename(), numeric::nls::lm_status_struct::fnorm, core::pose::Pose::fold_tree(), core::scoring::frdcR(), core::scoring::RDC::Jdipolar(), lenex_, numeric::nls::lm_printout_std(), numeric::nls::lmmin(), nex_, basic::options::OptionKeys::rdc::nlsrepeat, numeric::xyzVector< class >::norm_squared(), nrows_, utility::io::ozstream::open_append(), option, basic::options::option, out, numeric::NumericTraits< class >::pi(), Q(), r0_, r1_, r2, r2_, R_, core::scoring::rdc, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_CHN, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NCA, core::scoring::RDC::RDC_TYPE_NH, rdcconst_, rdcweight_, core::scoring::RDC::res1(), core::scoring::RDC::res2(), core::pose::Pose::residue(), rmsd_, runtime_assert, show_rdc_values(), core::io::serialization::size(), core::scoring::sqr(), tag, core::pose::tag_from_pose(), core::pose::Pose::total_residue(), core::scoring::tr, numeric::random::uniform(), user, utility_exit_with_message, weight, and xyz.

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

void core::scoring::ResidualDipolarCoupling::compute_tensor_stats ( )

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

References maxz_.

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

References trace_.

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

References nex_.

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

get the raw RDC data

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(), 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 
)

References All_RDC_lines_, compute_dipscore(), score, 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)

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.

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

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

References R_.

Referenced by Q().

void core::scoring::ResidualDipolarCoupling::read_RDC_file ( )

read RDC data from file

References All_RDC_lines_, filename(), getline(), nex_, option, preprocess_data(), core::scoring::rdc, release_buffers(), reserve_buffers(), core::io::serialization::size(), core::scoring::tr, user, and weight.

Referenced by ResidualDipolarCoupling().

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

read RDC data from file

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

void core::scoring::ResidualDipolarCoupling::release_buffers ( )

free memory of buffers

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

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

References All_RDC_lines_.

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

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

References All_RDC_lines_, core::chemical::element::F, core::chemical::element::I, core::io::raw_data::precision, core::scoring::RDC::RDC_TYPE_CC, core::scoring::RDC::RDC_TYPE_CH, core::scoring::RDC::RDC_TYPE_CHN, core::scoring::RDC::RDC_TYPE_NC, core::scoring::RDC::RDC_TYPE_NCA, core::scoring::RDC::RDC_TYPE_NH, type, and width.

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

References EIG_, EV_, core::chemical::element::F, core::io::raw_data::precision, and width.

Referenced by compute_dipscore().

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

References core::chemical::element::Ar, EV_, core::chemical::element::F, core::io::raw_data::precision, and width.

Referenced by compute_dipscore().

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

References core::chemical::element::F, core::io::raw_data::precision, and width.

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

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

References S_.

Member Data Documentation

RDC_lines core::scoring::ResidualDipolarCoupling::All_RDC_lines_
private

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

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

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

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

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

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

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

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

Referenced by release_buffers(), and reserve_buffers().

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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