awh_params.h File Reference

#include <vector>
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"

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Description

Declares AWH parameter data types.

Besides internal use by the AWH module, the AWH parameters are needed for reading the user input (mdp) file and for reading and writing the parameters to the mdrun input (tpr) file.

Author

Viveca Lindahl

Classes
class	gmx::AwhParams
	Structure holding parameter information for AWH. More...

Enumerations
enum	gmx::AwhTargetType : int {   Constant, Cutoff, Boltzmann, LocalBoltzmann,   Count, Default = Constant }
	Target distribution enum.
enum	gmx::AwhHistogramGrowthType : int { ExponentialLinear, Linear, Count, Default = ExponentialLinear }
	Weight histogram growth enum.
enum	gmx::AwhPotentialType : int { Convolved, Umbrella, Count, Default = Convolved }
	AWH potential type enum.
enum	gmx::AwhCoordinateProviderType : int { Pull, FreeEnergyLambda, Count, Default = Pull }
	AWH bias reaction coordinate provider.

Functions
const char *	gmx::enumValueToString (AwhTargetType enumValue)
	String for target distribution.
const char *	gmx::enumValueToString (AwhHistogramGrowthType enumValue)
	String for weight histogram growth.
const char *	gmx::enumValueToString (AwhPotentialType enumValue)
	String for AWH potential type.
const char *	gmx::enumValueToString (AwhCoordinateProviderType enumValue)
	String for AWH bias reaction coordinate provider.