#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 - useful to history as the number of lambdas determines the size of arrays.

bool	bEquil
	Have we reached equilibration yet, where the weights stop updating?

int *	numSamplesAtLambdaForStatistics
	The number of points observed at each lambda up to the current time, in this simulation, for calculating statistics.

int *	numSamplesAtLambdaForEquilibration
	The number of points observed at each lambda up to the current time, over a set of simulations, for determining equilibration.

real *	wl_histo
	The histogram for WL flatness determination. Can be preserved between simulations winth input options.

real	wl_delta
	The current wang-landau delta, used to increment each state when visited.

real *	sum_weights
	Sum of weights of each state over all states.

real *	sum_dg
	Sum of the 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, estimated from probabilities of transitions.

real **	Tij_empirical
	Empirical transition matrix, estimated from only counts of transitions.

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: