Collaboration diagram for SwapCoords::Impl:

Description

Main (private) data structure for the position swapping protocol.

Public Member Functions
gmx::ArrayRef< t_swapgrp >	splitGroups ()
	Return an ArrayRef to the split groups (a.k.a. channel groups)

gmx::ArrayRef< t_swapgrp >	ionGroups ()
	Return an ArrayRef to the ion groups.

gmx::ArrayRef< const t_swapgrp >	ionGroups () const
	Return an ArrayRef-to-const to the ion groups.

gmx::ArrayRef< t_swapgrp >	solventAndIonGroups ()
	Return an ArrayRef to the solvent and ion groups.

gmx::ArrayRef< const t_swapgrp >	solventAndIonGroups () const
	Return an ArrayRef-to-const to the solvent and ion groups.

t_swapgrp &	requiredGroup (SwapGroupSplittingType groupType)
	Return a reference to the split or solvent group `groupType`.

const t_swapgrp &	requiredGroup (SwapGroupSplittingType groupType) const
	Return a const reference to the split or solvent group `groupType`.

t_swapgrp &	ionGroup (size_t index)
	Return a reference to the ion group `index` (i.e within the set of ion groups)

const t_swapgrp &	ionGroup (size_t index) const
	Return a const reference to the ion group `index` (i.e within the set of ion groups)

Public Attributes
int	swapdim = -1
	One of XX, YY, ZZ.

t_pbc	pbc
	Needed to make molecules whole before exchanges.

FILE *	fpout = nullptr
	Output file.

std::vector< t_swapgrp >	groups
	Groups for channels, solvent and ions.

int	fluxleak = 0
	Flux not going through any of the channels.

real	deltaQ = 0._real
	The charge imbalance between the compartments.

Static Public Attributes
static constexpr int	sc_numRequiredGroups = static_cast<int>(SwapGroupSplittingType::Count)
	Three required groups: channel0, channel1, solvent.

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

Public Member Functions