* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
struct t_inputrec;
class t_state;
struct t_trxframe;
+enum class IntegrationAlgorithm : int;
+enum class SwapType : int;
+enum class LambdaWeightCalculation : int;
namespace gmx
{
//! Time string.
char ftime[CPTSTRLEN];
//! Which integrator is in use.
- int eIntegrator;
+ IntegrationAlgorithm eIntegrator;
//! Which part of the simulation this is.
int simulation_part;
//! Which step the checkpoint is at.
//! Essential dynamics states.
int nED;
//! Enum for coordinate swapping.
- int eSwapCoords;
+ SwapType eSwapCoords;
//! Whether the checkpoint was written by modular simulator.
bool isModularSimulatorCheckpoint = false;
};
void write_checkpoint_data(t_fileio* fp,
CheckpointHeaderContents headerContents,
gmx_bool bExpanded,
- int elamstats,
+ LambdaWeightCalculation elamstats,
t_state* state,
ObservablesHistory* observablesHistory,
const gmx::MdModulesNotifier& notifier,