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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

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,
 
)
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
#define YY   1
#define ZZ   2

Function Documentation

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

Utility headers.