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Simulated4PDEERTraceFactory.hh File Reference
#include <core/scoring/epr_deer/Simulated4PDEERTraceFactory.fwd.hh>
#include <core/scoring/epr_deer/Simulated4PDEERTrace.hh>
#include <core/types.hh>
#include <numeric/MathMatrix.hh>
#include <numeric/MathVector.hh>
#include <utility/vector1.hh>
#include <map>
#include <tuple>

Classes

class  core::scoring::epr_deer::Simulated4PDEERTraceFactory
 

Namespaces

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

Functions

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...
 

Variables

static Real const core::scoring::epr_deer::mindepth_ = 0.01
 Minimum modulation depth (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::maxdepth_ = 0.9
 Maximum modulation depth (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::minslope_ = 0.0
 Minimum background slope (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::maxslope_ = 1.0
 Maximum background slope (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::mindim_ = 2.0
 Minimum dimensionality (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::maxdim_ = 3.5
 Maximum dimensionality (passed to sigmoid function) More...
 
static Real const core::scoring::epr_deer::dim3d_ = 0.69314717
 Default dimensionality to yield 3.0 (passed to sigmoid function) More...