swap_compartment Struct Reference

Description

Structure containing compartment-specific data.

Public Attributes
int	nMol = 0
	Number of ion or water molecules detected in this compartment.
int	nMolBefore = 0
	Number of molecules before swapping.
int	nMolReq = 0
	Requested number of molecules in compartment.
real	nMolAv = 0._real
	Time-averaged number of molecules matching the compartment conditions.
std::vector< int >	nMolPast
	Past molecule counts for time-averaging.
std::vector< int >	ind
	Indices to collective array of atoms.
std::vector< real >	dist
	Distance of atom to bulk layer, which is normally the center layer of the compartment.
int	inflow_net = 0
	Net inflow of ions into this compartment.

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

• src/gromacs/swap/swapcoords.cpp