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biasparams.cpp File Reference
#include "gmxpre.h"
#include "biasparams.h"
#include <cmath>
#include <algorithm>
#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 "grid.h"
+ Include dependency graph for biasparams.cpp:


Implements the initialization of the BiasParams class.

Viveca Lindahl
Berk Hess


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, const std::vector< DimParams > &dimParams, const std::vector< GridAxis > &gridAxis)
 Determines the step interval for checking for covering. More...
double gmx::anonymous_namespace{biasparams.cpp}::gaussianGeometryFactor (gmx::ArrayRef< const double > xArray)
 Returns an approximation of the geometry factor used for initializing the AWH update size. More...
double gmx::anonymous_namespace{biasparams.cpp}::getInitialHistogramSizeEstimate (const std::vector< DimParams > &dimParams, const AwhBiasParams &awhBiasParams, const std::vector< 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...