Gromacs
2020.4
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#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"
Implements the initialization of the BiasParams class.
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, 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... | |