Rosetta 3.4
Namespaces | Functions
src/core/scoring/electron_density/util.hh File Reference
#include <core/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <numeric/xyzMatrix.fwd.hh>
#include <numeric/xyzVector.hh>
#include <numeric/fourier/FFT.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <basic/Tracer.hh>
#include <iostream>
#include <complex>

Namespaces

namespace  core
 

A class for defining atom parameters, known as atom_types.


namespace  core::scoring
namespace  core::scoring::electron_density

Functions

void core::scoring::electron_density::add_dens_scores_from_cmdline_to_scorefxn (core::scoring::ScoreFunction &scorefxn)
 read density weights from the cmd line into the scorefunction
template<class S >
core::Real core::scoring::electron_density::interp_linear (ObjexxFCL::FArray3D< S > const &data, numeric::xyzVector< core::Real > const &idxX)
 trilinear interpolation with periodic boundaries
core::Real core::scoring::electron_density::interp_spline (ObjexxFCL::FArray3D< double > &coeffs, numeric::xyzVector< core::Real > const &idxX)
 spline interpolation with periodic boundaries
void core::scoring::electron_density::spline_coeffs (ObjexxFCL::FArray3D< double > &data, ObjexxFCL::FArray3D< double > &coeffs)
 precompute spline coefficients (float array => double coeffs)
void core::scoring::electron_density::spline_coeffs (ObjexxFCL::FArray3D< float > &data, ObjexxFCL::FArray3D< double > &coeffs)
 precompute spline coefficients (double array => double coeffs)
template<class S , class T >
void core::scoring::electron_density::resample (ObjexxFCL::FArray3D< S > const &density, ObjexxFCL::FArray3D< T > &newDensity, numeric::xyzVector< core::Size > newDims)
 templated helper function to FFT resample a map

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