Gromacs  2025-dev-20240614-602a366
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Enumerations | Functions
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:
+ This graph shows which files directly or indirectly include this file:


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.

Viveca Lindahl


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


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.


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.