Gromacs
2020.4
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#include "gmxpre.h"
#include "biassharing.h"
#include <vector>
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdrunutility/multisim.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/stringutil.h"
Implements bias sharing checking functionality.
Functions | |
bool | gmx::haveBiasSharingWithinSimulation (const AwhParams &awhParams) |
Returns if any bias is sharing within a simulation. More... | |
void | gmx::biasesAreCompatibleForSharingBetweenSimulations (const AwhParams &awhParams, const std::vector< size_t > &pointSize, const gmx_multisim_t *multiSimComm) |
Checks if biases are compatible for sharing between simulations, throws if not. More... | |