bias.cpp File Reference

#include "gmxpre.h"
#include "bias.h"
#include <cassert>
#include <cinttypes>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <algorithm>
#include <memory>
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/utilities.h"
#include "gromacs/mdtypes/awh_history.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/stringutil.h"
#include "biassharing.h"
#include "correlationgrid.h"
#include "correlationhistory.h"
#include "pointstate.h"

Include dependency graph for bias.cpp:

Description

Implements the Bias class.

Author

Viveca Lindahl

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

Functions
static int64_t	gmx::countSamples (ArrayRef< const PointState > pointState)
	Count the total number of samples / sample weight over all grid points. More...
static void	gmx::ensureStateAndRunConsistency (const BiasParams &params, const BiasState &state)
	Check if the state (loaded from checkpoint) and the run are consistent. More...