#include <gromacs/mdtypes/state.h>

Description

Free-energy sampling history struct.

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

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.

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

Public Attributes