occ::driver::NeighbourBond Struct Reference

One stamped neighbour interaction, as the decomposition sees it. More...

#include <morphology_types.h>

Public Attributes
int	source {0}
	unit-cell molecule the bond belongs to
int	target {0}
	unit-cell molecule at the other end
int	shift [3] {0, 0, 0}
	cell offset of the target
double	energy {0.0}
	interaction_energy("Total"), kJ/mol

Detailed Description

One stamped neighbour interaction, as the decomposition sees it.

Emitted only on request: it is the input an external check of the broken-bond sum needs, and the per-molecule pair list written elsewhere is a different object that need not agree bond by bond.

Member Data Documentation

energy

double occ::cg::NeighbourBond::energy {0.0}

interaction_energy("Total"), kJ/mol

shift

int occ::cg::NeighbourBond::shift[3] {0, 0, 0}

cell offset of the target

source

int occ::cg::NeighbourBond::source {0}

unit-cell molecule the bond belongs to

target

int occ::cg::NeighbourBond::target {0}

unit-cell molecule at the other end

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

• /home/runner/work/occ/occ/include/occ/cg/morphology_types.h