Gromacs
2024.4
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#include "gmxpre.h"
#include "awh.h"
#include <cassert>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <algorithm>
#include <vector>
#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/commrec.h"
#include "gromacs/mdtypes/inputrec.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/pleasecite.h"
#include "bias.h"
#include "biassharing.h"
#include "correlationgrid.h"
#include "pointstate.h"
Implements the Awh class.
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 t_commrec *commRecord, 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... | |