Gromacs
2022.2
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#include <gromacs/mdtypes/state.h>
Free-energy sampling history struct.
Public Member Functions | |
template<gmx::CheckpointDataOperation operation> | |
void | doCheckpoint (gmx::CheckpointData< operation > checkpointData, LambdaWeightCalculation elamstats) |
Allows to read and write checkpoint within modular simulator. More... | |
Public Attributes | |
int | nlambda |
total number of lambda states - for history | |
bool | bEquil |
Have we reached equilibration. | |
int * | n_at_lam |
number of points observed at each lambda | |
real * | wl_histo |
histogram for WL flatness determination | |
real | wl_delta |
current wang-landau delta | |
real * | sum_weights |
weights of the states | |
real * | sum_dg |
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 | |
real ** | Tij_empirical |
Empirical transition matrix. | |
template void df_history_t::doCheckpoint | ( | gmx::CheckpointData< operation > | checkpointData, |
LambdaWeightCalculation | elamstats | ||
) |
Allows to read and write checkpoint within modular simulator.
operation | Whether we're reading or writing |
checkpointData | The CheckpointData object |
elamstats | How the lambda weights are calculated |