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
struct	core::scoring::data_struct
struct	core::scoring::data_structDa
struct	core::scoring::data_structR
struct	core::scoring::data_structDaR

Namespaces
	core
	A class for defining atom parameters, known as atom_types.
	core::scoring

Constant Groups
	core
	A class for defining atom parameters, known as atom_types.
	core::scoring

Macros
#define	XX   0
#define	YY   1
#define	ZZ   2
#define	ROTATE(a, i, j, k, l)

Typedefs
typedef core::Real	core::scoring::Tensor [3][3]
typedef core::Real	core::scoring::Tensor5 [5][5]
typedef core::Real	core::scoring::rvec [3]
typedef core::Real	core::scoring::matrix [3][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 atom)
int	core::scoring::m_inv_gen (Tensor5 m, int n, Tensor5 minv)
void	core::scoring::jacobi (Real a[5][5], Real d[], Real v[5][5], int *nrot)
void	core::scoring::jacobi3 (Real a[3][3], Real d[], Real v[3][3], 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)
double	core::scoring::frdc (double r0, double r1, double r2, double rdcconst, const double *par)
double	core::scoring::frdcDa (double r0, double r1, double r2, double rdcconst, double const tensorDa, const double *par)
double	core::scoring::frdcR (double r0, double r1, double r2, double rdcconst, double const tensorR, const double *par)
double	core::scoring::frdcDaR (double r0, double r1, double r2, double rdcconst, double const tensorDa, double const tensorR, const double *par)
void	core::scoring::evaluaterdc (const double *par, int m_dat, const void *data, double *fvec, int *)
void	core::scoring::evaluaterdcDa (const double *par, int m_dat, const void *data, double *fvec, int *)
void	core::scoring::evaluaterdcR (const double *par, int m_dat, const void *data, double *fvec, int *)
void	core::scoring::evaluaterdcDaR (const double *par, int m_dat, const void *data, double *fvec, int *)

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 ROTATE	(		a,
			i,
			j,
			k,
			l
	)

Value:

g=a[i][j];h=a[k][l];a[i][j]=g-s*(h+g*tau);\
  a[k][l]=h+s*(g-h*tau);

Referenced by protocols::toolbox::jacobi(), core::scoring::jacobi(), and core::scoring::jacobi3().

#define XX   0

Referenced by core::scoring::iprod(), core::scoring::mvmul(), core::optimization::BrentLineMinimization::operator()(), protocols::toolbox::oprod(), core::scoring::hackelec::HackElecEnergy::setup_for_minimizing(), core::scoring::etable::BaseEtableEnergy< Derived >::setup_for_minimizing(), core::scoring::etable::BaseEtableEnergy< Derived >::setup_for_minimizing_for_residue(), and core::scoring::etable::BaseEtableEnergy< Derived >::setup_for_minimizing_for_residue_pair().

#define YY   1

Referenced by core::scoring::iprod(), core::scoring::mvmul(), and protocols::toolbox::oprod().

#define ZZ   2

Referenced by core::scoring::iprod(), core::scoring::mvmul(), and protocols::toolbox::oprod().

Function Documentation

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

static

Utility headers.