Gromacs
2024.4
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#include <map>
#include <memory>
#include <vector>
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
Declares amplitude lookup for density fitting.
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
class | gmx::DensityFittingAmplitudeLookup |
Class that translates atom properties into amplitudes. More... | |
Enumerations | |
enum | gmx::DensityFittingAmplitudeMethod : int { 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... | |