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gmx::AwhParams Class Reference

#include <gromacs/mdtypes/awh_params.h>


Structure holding parameter information for AWH.

Public Member Functions

 AwhParams (std::vector< t_inpfile > *inp, WarningHandler *wi)
 Constructor from input file.
 AwhParams (ISerializer *serializer, bool tprWithoutGrowthFactor, bool tprWithoutTargetMetricScaling)
 Constructor used to generate awh parameter from file reading.
 AwhParams (AwhParams &&)=default
 Move constructor.
AwhParamsoperator= (AwhParams &&)=default
 Move assignment operator.
 AwhParams (const AwhParams &)=delete
 Delete copy constructor.
AwhParamsoperator= (const AwhParams &)=delete
 Delete copy assignment.
int numBias () const
 Get number of biases.
ArrayRef< AwhBiasParams > awhBiasParams ()
 Get access to bias parameters.
AwhBiasParams & awhBiasParams (size_t idx)
 Get access to specific bias parameters.
ArrayRef< const AwhBiasParams > awhBiasParams () const
 Const access to bias parameters.
const AwhBiasParams & awhBiasParams (size_t idx) const
 Const access to specific bias parameters.
AwhPotentialType potential () const
 What king of potential is being used. More...
int64_t seed () const
 Seed used for starting AWH.
int nstout () const
 Output step interval.
int nstSampleCoord () const
 Number of samples per coordinate sample.
int numSamplesUpdateFreeEnergy () const
 Number of samples per free energy update.
bool shareBiasMultisim () const
 If biases are shared in multisim.
void serialize (ISerializer *serializer)
 Serialize awh parameters.

Member Function Documentation

AwhPotentialType gmx::AwhParams::potential ( ) const

What king of potential is being used.

should use actual enum class.

The documentation for this class was generated from the following files: