densityfittingamplitudelookup.h File Reference

#include <map>
#include <memory>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"

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Description

Declares amplitude lookup for density fitting.

Author

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

Classes
class	gmx::DensityFittingAmplitudeLookup
	Class that translates atom properties into amplitudes. More...

Enumerations
enum	gmx::DensityFittingAmplitudeMethod { gmx::DensityFittingAmplitudeMethod::Unity, gmx::DensityFittingAmplitudeMethod::Mass, gmx::DensityFittingAmplitudeMethod::Charge, Count }
	The methods that determine how amplitudes are spread on a grid in density guided simulations. More...

Variables
const EnumerationArray < DensityFittingAmplitudeMethod, const char *const >	gmx::c_densityFittingAmplitudeMethodNames
	The names of the methods to determine the amplitude of the atoms to be spread on a grid. More...