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Classes | Functions
densityfittingparameters.h File Reference
#include <string>
#include <vector>
#include "gromacs/math/densityfit.h"
#include "gromacs/utility/basedefinitions.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...