Gromacs
2024.4
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#include <vector>
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
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.
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. | |