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ResidualDipolarCoupling.cc File Reference

Uses NMR RDC for scoring. More...

#include <core/scoring/ResidualDipolarCoupling.hh>
#include <core/conformation/Residue.hh>
#include <core/kinematics/FoldTree.hh>
#include <basic/options/option.hh>
#include <basic/datacache/BasicDataCache.hh>
#include <core/pose/datacache/CacheableDataType.hh>
#include <core/pose/Pose.hh>
#include <core/pose/util.hh>
#include <basic/Tracer.hh>
#include <ObjexxFCL/format.hh>
#include <iostream>
#include <fstream>
#include <string>
#include <utility/excn/Exceptions.hh>
#include <utility/io/izstream.hh>
#include <utility/io/ozstream.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/rdc.OptionKeys.gen.hh>
#include <numeric/nls/lmmin.hh>
#include <utility/vector1.hh>
#include <numeric/random/random.fwd.hh>
#include <numeric/NumericTraits.hh>

Classes

class  core::scoring::data_struct
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::scoring
 

Macros

#define NLS   0
 
#define NLSDA   1
 
#define NLSR   2
 
#define NLSDAR   3
 
#define XX   0
 
#define YY   1
 
#define ZZ   2
 

Typedefs

typedef core::Real core::scoring::matrix [3][3]
 
typedef core::Real core::scoring::rvec [3]
 
typedef core::Real core::scoring::rvec5 [5]
 

Functions

static basic::Tracer tr ("core.scoring.ResidualDipolarCoupling")
 Utility headers. More...
 
Real core::scoring::sqr (Real x)
 
void core::scoring::store_RDC_in_pose (ResidualDipolarCouplingOP rdc_info, core::pose::Pose &pose)
 
ResidualDipolarCouplingCOP core::scoring::retrieve_RDC_from_pose (core::pose::Pose const &pose)
 
ResidualDipolarCouplingOP core::scoring::retrieve_RDC_from_pose (core::pose::Pose &pose)
 
std::ostream & core::scoring::operator<< (std::ostream &out, RDC const &rdc)
 
std::ostream & core::scoring::operator<< (std::ostream &out, ResidualDipolarCoupling const &rdc)
 
std::string core::scoring::element_string (std::string const &atom)
 
int core::scoring::m_inv_gen (ResidualDipolarCoupling::Tensor5 const &m, int n, ResidualDipolarCoupling::Tensor5 &minv)
 
void core::scoring::jacobi (ResidualDipolarCoupling::Tensor5 &a, ResidualDipolarCoupling::rvec5 &d, ResidualDipolarCoupling::Tensor5 &v, int &nrot)
 
void core::scoring::jacobi3 (ResidualDipolarCoupling::Tensor &a, ResidualDipolarCoupling::rvec &d, ResidualDipolarCoupling::Tensor &v, int &nrot)
 
Real core::scoring::iprod (const rvec a, const rvec b)
 
void core::scoring::mvmul (matrix a, const rvec src, rvec dest)
 
int core::scoring::compare_by_abs (const void *a, const void *b)
 
core::Real core::scoring::frdc (core::Real r0, core::Real r1, core::Real r2, core::Real rdcconst, const core::Real *par)
 
core::Real core::scoring::frdcDa (core::Real r0, core::Real r1, core::Real r2, core::Real rdcconst, core::Real const tensorDa, const core::Real *par)
 
core::Real core::scoring::frdcR (core::Real r0, core::Real r1, core::Real r2, core::Real rdcconst, core::Real const tensorR, const core::Real *par)
 
core::Real core::scoring::frdcDaR (core::Real r0, core::Real r1, core::Real r2, core::Real rdcconst, core::Real const tensorDa, core::Real const tensorR, const core::Real *par)
 
void core::scoring::evaluaterdc (const core::Real *par, int m_dat, const void *data, core::Real *fvec, int *)
 
template<class T >
void core::scoring::ROTATE (T &a, int i, int j, int k, int l, Real s, Real tau)
 

Detailed Description

Uses NMR RDC for scoring.

Author
Oliver Lange
Srivatsan Raman
Nikolas Sgourakis
Lei Shi (nls and modifications to original code)

Macro Definition Documentation

#define NLS   0
#define NLSDA   1
#define NLSDAR   3
#define NLSR   2
#define XX   0
#define YY   1
#define ZZ   2

Function Documentation

static basic::Tracer tr ( "core.scoring.ResidualDipolarCoupling"  )
static

Utility headers.