Gromacs
2020.4
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#include <vector>
#include "gromacs/math/densityfit.h"
#include "gromacs/utility/basedefinitions.h"
#include "densityfittingamplitudelookup.h"
Declares parameters needed to evaluate forces and energies for density fitting.
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... | |