Simulated4PDEERTraceFactory.cc File Reference

Class that simulates the observable signal resulting from electron dipolar coupling. More...

#include <core/scoring/epr_deer/Simulated4PDEERTraceFactory.hh>
#include <core/scoring/epr_deer/Simulated4PDEERTrace.hh>
#include <core/scoring/epr_deer/util.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <numeric/constants.hh>
#include <numeric/MathMatrix.hh>
#include <numeric/MathMatrix_operations.hh>
#include <numeric/MathVector.hh>
#include <numeric/nls/lmmin.hh>
#include <numeric/random/random.hh>
#include <utility/excn/Exceptions.hh>
#include <utility/vector1.hh>
#include <map>
#include <tuple>
#include <cmath>
#include <cstdlib>

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

Typedefs
using	core::scoring::epr_deer::TriVec = std::tuple< utility::vector1< Real >, utility::vector1< Real >, utility::vector1< Real > >
using	core::scoring::epr_deer::TriVecC = std::tuple< utility::vector1< Real > const, utility::vector1< Real > const, utility::vector1< Real > const >

Functions
static basic::Tracer	core::scoring::epr_deer::TR ("core.scoring.epr_deer.Simulated4PDEERTraceFactory")
	Tracer used for error messages. More...
utility::vector1< Real >	core::scoring::epr_deer::add_bckg (utility::vector1< Real > const &sim_trace, utility::vector1< Real > const &time_pts, Real depth, Real slope, Real dim, bool const thru_sigmoid)
	Function for adding non-3D background coupling to DEER trace. More...
void	core::scoring::epr_deer::unpack (void const *data, utility::vector1< Real > &time_pts, utility::vector1< Real > &exp_trace, utility::vector1< Real > &sim_trace)
	Unpacks data passed to lmmin function. More...
void	core::scoring::epr_deer::minimize_sumsq (Real const *par, int m_dat, void const *data, Real *fvec, int *)
	LM function for optimizing non-3D background coupling. More...
void	core::scoring::epr_deer::minimize_sumsq_nodim (Real const *par, int m_dat, void const *data, Real *fvec, int *)
	LM function for optimizing 3D background coupling. More...

Detailed Description

Class that simulates the observable signal resulting from electron dipolar coupling.

The dipolar coupling signal between two electrons can be simulated from a distance distribution. This class does that simulation by pulling values from the datacache container objects (DEERData) and effectively storing a vector with values of interest.

Author

Diego del Alamo ( del.a.nosp@m.lamo.nosp@m.@vand.nosp@m.erbi.nosp@m.lt.ed.nosp@m.u )