Gromacs
2024.4
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#include <optional>
#include <string>
#include <vector>
#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/matrix.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdrunutility/mdmodulesnotifier.h"
Declares gmx::MDModulesNotifiers.
Classes | |
struct | gmx::MDModulesAtomsRedistributedSignal |
Notification that atoms may have been redistributed. More... | |
struct | gmx::MDModulesEnergyOutputToDensityFittingRequestChecker |
Check if module outputs energy to a specific field. More... | |
struct | gmx::MDModulesEnergyOutputToQMMMRequestChecker |
Check if QMMM module outputs energy to a specific field. More... | |
class | gmx::EnergyCalculationFrequencyErrors |
Collect errors for the energy calculation frequency. More... | |
struct | gmx::SimulationTimeStep |
Provides the simulation time step in ps. More... | |
struct | gmx::CoordinatesAndBoxPreprocessed |
Provides coordinates and simulation box. More... | |
struct | gmx::MdRunInputFilename |
Mdrun input filename. More... | |
struct | gmx::EdrOutputFilename |
Energy trajectory output filename from Mdrun. More... | |
struct | gmx::QMInputFileName |
Notification for QM program input filename provided by user as command-line argument for grompp. More... | |
struct | gmx::EnsembleTemperature |
Provides the constant ensemble temperature. More... | |
struct | gmx::MDModulesNotifiers |
Group of notifers to organize that MDModules can receive callbacks they subscribe to. More... | |