biasparams.cpp File Reference

#include "gmxpre.h"
#include "biasparams.h"
#include <cmath>
#include <algorithm>
#include <limits>
#include "gromacs/math/functions.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "biasgrid.h"

Include dependency graph for biasparams.cpp:

Description

Implements the initialization of the BiasParams class.

Author

Viveca Lindahl

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

Functions
int64_t	gmx::anonymous_namespace{biasparams.cpp}::calcTargetUpdateInterval (const AwhParams &awhParams, const AwhBiasParams &awhBiasParams)
	Determines the interval for updating the target distribution. More...
int64_t	gmx::anonymous_namespace{biasparams.cpp}::calcCheckCoveringInterval (const AwhParams &awhParams, ArrayRef< const DimParams > dimParams, ArrayRef< const GridAxis > gridAxis)
	Determines the step interval for checking for covering. More...
double	gmx::anonymous_namespace{biasparams.cpp}::getInitialHistogramSizeEstimate (const AwhBiasParams &awhBiasParams, ArrayRef< const GridAxis > gridAxis, double beta, double samplingTimestep)
	Estimate a reasonable initial reference weight histogram size. More...
int	gmx::anonymous_namespace{biasparams.cpp}::getNumSharedUpdate (const AwhBiasParams &awhBiasParams, int numSharingSimulations)
	Returns the number of simulations sharing bias updates. More...