Gromacs  2020.4
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correlationhistory.cpp File Reference
#include "gmxpre.h"
#include "correlationhistory.h"
#include <cassert>
#include "gromacs/gmxlib/network.h"
#include "gromacs/mdtypes/awh_correlation_history.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "correlationgrid.h"
+ Include dependency graph for correlationhistory.cpp:

Description

Implements helper functions for checkpointing the AWH state and observables history.

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

Functions

void gmx::initCorrelationGridHistory (CorrelationGridHistory *correlationGridHistory, int numCorrelationTensors, int tensorSize, int blockDataListSize)
 Initialize correlation grid history, sets all sizes. More...
 
CorrelationGridHistory gmx::initCorrelationGridHistoryFromState (const CorrelationGrid &corrGrid)
 Allocate a correlation grid history with the same structure as the given correlation grid. More...
 
void gmx::updateCorrelationGridHistory (CorrelationGridHistory *corrGridHist, const CorrelationGrid &corrGrid)
 Update the correlation grid history for checkpointing. More...