Gromacs
2024.4
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#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. | |
AwhParams & | operator= (AwhParams &&)=default |
Move assignment operator. | |
AwhParams (const AwhParams &)=delete | |
Delete copy constructor. | |
AwhParams & | operator= (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. | |
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inline |
What king of potential is being used.