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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...