awh-params.h File Reference

#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/basedefinitions.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

Macros
#define	EAWHTARGET(e)   enum_name(e, gmx::eawhtargetNR, gmx::eawhtarget_names)
	Macro for target distribution string.
#define	EAWHGROWTH(e)   enum_name(e, gmx::eawhgrowthNR, gmx::eawhgrowth_names)
	Macro for weight histogram growth string.
#define	EAWHPOTENTIAL(e)   enum_name(e, gmx::eawhpotentialNR, gmx::eawhpotential_names)
	Macro for AWH potential type string.
#define	EAWHCOORDPROVIDER(e)   enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
	Macro for AWH bias reaction coordinate provider.

Enumerations
enum	{   eawhtargetCONSTANT, eawhtargetCUTOFF, eawhtargetBOLTZMANN, eawhtargetLOCALBOLTZMANN,   eawhtargetNR }
	Target distribution enum.
enum	{ eawhgrowthEXP_LINEAR, eawhgrowthLINEAR, eawhgrowthNR }
	Weight histogram growth enum.
enum	{ eawhpotentialCONVOLVED, eawhpotentialUMBRELLA, eawhpotentialNR }
	AWH potential type enum.
enum	{ eawhcoordproviderPULL, eawhcoordproviderNR }
	AWH bias reaction coordinate provider.