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df_history_t Struct Reference

#include <gromacs/mdtypes/state.h>

Description

Free-energy sampling history struct.

Todo:
Split out into microstate and observables history.

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
 
realwl_histo
 histogram for WL flatness determination
 
real wl_delta
 current wang-landau delta
 
realsum_weights
 weights of the states
 
realsum_dg
 free energies of the states – not actually used for weighting, but informational
 
realsum_minvar
 corrections to weights for minimum variance
 
realsum_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.
 

Member Function Documentation

template<gmx::CheckpointDataOperation operation>
template void df_history_t::doCheckpoint ( gmx::CheckpointData< operation >  checkpointData,
LambdaWeightCalculation  elamstats 
)

Allows to read and write checkpoint within modular simulator.

Template Parameters
operationWhether we're reading or writing
Parameters
checkpointDataThe CheckpointData object
elamstatsHow the lambda weights are calculated

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