Gromacs  2020.4
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biassharing.cpp File Reference
#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"
+ Include dependency graph for biassharing.cpp:

Description

Implements bias sharing checking functionality.

Author
Berk Hess hess@.nosp@m.kth..nosp@m.se

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...