#include <gromacs/mdtypes/state.h>

Description

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.

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

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: