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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 Attributes

int nlambda
 total number of lambda states - for history
 
gmx_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.
 

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