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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"
+ Include dependency graph for awh_params.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...
 

Typedefs

using warninp_t = struct warninp *
 

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.