densityfit.cpp File Reference

#include "gmxpre.h"
#include "gromacs/math/densityfit.h"
#include <cmath>
#include <algorithm>
#include <functional>
#include <iterator>
#include <memory>
#include <numeric>
#include <vector>
#include "gromacs/math/functions.h"
#include "gromacs/math/multidimarray.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdspan/extensions.h"
#include "gromacs/mdspan/extents.h"
#include "gromacs/mdspan/layouts.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/real.h"

Include dependency graph for densityfit.cpp:

Description

Implements density similarity measures and their derivatives.

Author

Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes
class	gmx::anonymous_namespace{densityfit.cpp}::DensitySimilarityInnerProduct
	Implementation for DensitySimilarityInnerProduct. More...
class	gmx::anonymous_namespace{densityfit.cpp}::DensitySimilarityRelativeEntropy
	Implementation for DensitySimilarityRelativeEntropy. More...
struct	gmx::anonymous_namespace{densityfit.cpp}::CrossCorrelationEvaluationHelperValues
	Helper values for evaluating the cross correlation. More...
class	gmx::anonymous_namespace{densityfit.cpp}::CrossCorrelationGradientAtVoxel
	Calculate a single cross correlation gradient entry at a voxel. More...
class	gmx::anonymous_namespace{densityfit.cpp}::DensitySimilarityCrossCorrelation
	Implementation for DensitySimilarityCrossCorrelation. More...

Functions
real	gmx::anonymous_namespace{densityfit.cpp}::relativeEntropyAtVoxel (real reference, real comparison)
	Calculate a single summand in the relative entropy sum.
real	gmx::anonymous_namespace{densityfit.cpp}::relativeEntropyGradientAtVoxel (real reference, real comparison)
	Calculate a single relative entropy gradient entry at a voxel.
CrossCorrelationEvaluationHelperValues	gmx::anonymous_namespace{densityfit.cpp}::evaluateHelperValues (DensitySimilarityMeasure::density reference, DensitySimilarityMeasure::density compared)
	Calculate helper values for the cross-correlation. More...
void	gmx::normalizeSumPositiveValuesToUnity (ArrayRef< float > data)
	Divide all values of a view by a constant so that the sum of all its positive values is one. More...