awh.cpp File Reference

#include "gmxpre.h"
#include "awh.h"
#include <cassert>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <algorithm>
#include <iterator>
#include <utility>
#include <vector>
#include "gromacs/applied_forces/awh/biasstate.h"
#include "gromacs/applied_forces/awh/coordstate.h"
#include "gromacs/applied_forces/awh/dimparams.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/mdrunutility/multisim.h"
#include "gromacs/mdtypes/awh_history.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/pull_params.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/pull.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/pleasecite.h"
#include "gromacs/utility/stringutil.h"
#include "bias.h"
#include "biassharing.h"
#include "correlationgrid.h"
#include "pointstate.h"

Include dependency graph for awh.cpp:

Description

Implements the Awh class.

Author

Viveca Lindahl

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

Magnus Lundborg

Classes
struct	gmx::BiasCoupledToSystem
	A bias and its coupling to the system. More...

Functions
static bool	gmx::anyDimUsesProvider (const AwhBiasParams &awhBiasParams, const AwhCoordinateProviderType awhCoordProvider)
	Checks whether any dimension uses the given coordinate provider type. More...
static bool	gmx::anyDimUsesProvider (const AwhParams &awhParams, const AwhCoordinateProviderType awhCoordProvider)
	Checks whether any dimension uses the given coordinate provider type. More...
static bool	gmx::anyBiasIsScaledByMetric (const AwhParams &awhParams)
	Checks whether any bias scales the target distribution based on the AWH friction metric. More...
std::unique_ptr< Awh >	gmx::prepareAwhModule (FILE *fplog, const t_inputrec &inputRecord, t_state *stateGlobal, const MpiComm &mpiComm, const gmx_multisim_t *multiSimRecord, bool startingFromCheckpoint, bool usingShellParticles, const std::string &biasInitFilename, pull_t *pull_work)
	Makes an Awh and prepares to use it if the user input requests that. More...