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 <basic/Tracer.hh>
#include <ObjexxFCL/format.hh>
#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

NLS

#define NLS   0

NLSDA

#define NLSDA   1

NLSDAR

#define NLSDAR   3

NLSR

#define NLSR   2

XX

#define XX   0

YY

#define YY   1

ZZ

#define ZZ   2

Function Documentation

tr()

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

static

Utility headers.