Rosetta Core  2014.35
Classes | Namespaces | Macros | Typedefs | Functions | Variables
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 reading in the atom type properties.
 
 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

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 *)
 

Variables

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

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);
FileVectorOptionKey const s
FileVectorOptionKey const l

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

#define XX   0
#define YY   1
#define ZZ   2

Variable Documentation

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

Utility headers.