#include <gromacs/mdtypes/state.h>
Free-energy sampling history struct.
- Todo:
- Split out into microstate and observables history.
|
int | nlambda |
| total number of lambda states - useful to history as the number of lambdas determines the size of arrays.
|
|
bool | bEquil |
| Have we reached equilibration yet, where the weights stop updating?
|
|
int * | numSamplesAtLambdaForStatistics |
| The number of points observed at each lambda up to the current time, in this simulation, for calculating statistics.
|
|
int * | numSamplesAtLambdaForEquilibration |
| The number of points observed at each lambda up to the current time, over a set of simulations, for determining equilibration.
|
|
real * | wl_histo |
| The histogram for WL flatness determination. Can be preserved between simulations winth input options.
|
|
real | wl_delta |
| The current wang-landau delta, used to increment each state when visited.
|
|
real * | sum_weights |
| Sum of weights of each state over all states.
|
|
real * | sum_dg |
| Sum of the free energies of the states – not actually used for weighting, but informational.
|
|
real * | sum_minvar |
| corrections to weights for minimum variance
|
|
real * | sum_variance |
| variances of the states
|
|
real ** | accum_p |
| accumulated bennett weights for n+1
|
|
real ** | accum_m |
| accumulated bennett weights for n-1
|
|
real ** | accum_p2 |
| accumulated squared bennett weights for n+1
|
|
real ** | accum_m2 |
| accumulated squared bennett weights for n-1
|
|
real ** | Tij |
| Transition matrix, estimated from probabilities of transitions.
|
|
real ** | Tij_empirical |
| Empirical transition matrix, estimated from only counts of transitions.
|
|
template<gmx::CheckpointDataOperation operation>
Allows to read and write checkpoint within modular simulator.
- Template Parameters
-
operation | Whether we're reading or writing |
- Parameters
-
checkpointData | The CheckpointData object |
elamstats | How the lambda weights are calculated |
The documentation for this struct was generated from the following files:
- src/gromacs/mdtypes/state.h
- src/gromacs/mdtypes/state.cpp