densityfittingparameters.h File Reference

#include <cstdint>
#include <string>
#include <vector>
#include "gromacs/math/densityfit.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#include "densityfittingamplitudelookup.h"

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Description

Declares parameters needed to evaluate forces and energies for density fitting.

Author

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

Classes
struct	gmx::DensityFittingParameters
	Holding all directly user-provided parameters for density fitting. More...

Functions
bool	gmx::operator== (const DensityFittingParameters &lhs, const DensityFittingParameters &rhs)
	Check if two structs holding density fitting parameters are equal. More...
bool	gmx::operator!= (const DensityFittingParameters &lhs, const DensityFittingParameters &rhs)
	Check if two structs holding density fitting parameters are not equal. More...