correlationhistory.cpp File Reference

#include "gmxpre.h"
#include "correlationhistory.h"
#include <cassert>
#include <cstddef>
#include <vector>
#include "gromacs/applied_forces/awh/correlationtensor.h"
#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/basedefinitions.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...