Gromacs  2023.2
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densityfit.h File Reference
#include <memory>
#include "gromacs/mdspan/extensions.h"
#include "gromacs/utility/real.h"
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Declares density similarity measures and their derivatives.

Christian Blau


class  gmx::ArrayRef< typename >
 STL-like interface to a C array of T (or part of a std container of T). More...
class  gmx::DensitySimilarityMeasure
 Measure similarity and gradient between densities. More...


enum  gmx::DensitySimilarityMeasureMethod : int { gmx::DensitySimilarityMeasureMethod::innerProduct, gmx::DensitySimilarityMeasureMethod::relativeEntropy, gmx::DensitySimilarityMeasureMethod::crossCorrelation, Count }
 The methods that determine how two densities are compared to one another. 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...