Collaboration diagram for gmx_repl_ex:

Description

Working data for replica exchange.

Public Attributes
int	repl
	Replica ID.

int	nrepl
	Total number of replica.

real	temp
	Temperature.

ReplicaExchangeType	type
	Replica exchange type from ReplicaExchangeType enum.

gmx::EnumerationArray < ReplicaExchangeType, real * >	q
	Quantity, e.g. temperature or lambda; first index is ere, second index is replica ID.

gmx_bool	bNPT
	Use constant pressure and temperature.

real *	pres
	Replica pressures.

int *	ind
	Replica indices.

int *	allswaps
	Used for keeping track of all the replica swaps.

int	nst
	Replica exchange interval (number of steps)

int	nex
	Number of exchanges per interval.

int	seed
	Random seed.

int	nattempt [2]
	Number of even and odd replica change attempts.

real *	prob_sum
	Sum of probabilities.

int **	nmoves
	Number of moves between replicas i and j.

int *	nexchange
	i-th element of the array is the number of exchanges between replica i-1 and i


int *	destinations
	Helper arrays for replica exchange; allocated here so they don't have to be allocated each time.

int **	cyclic

int **	order

int *	tmpswap

gmx_bool *	incycle

gmx_bool *	bEx


real *	prob
	Helper arrays to hold the quantities that are exchanged.

real *	Epot

real *	beta

real *	Vol

real **	de

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

Public Attributes