occ::mults::NeighborPair Struct Reference

Neighbor pair information for crystal energy computation. More...

#include <crystal_energy.h>

Public Attributes
int	mol_i
	Index of first molecule.
int	mol_j
	Index of second molecule.
IVec3	cell_shift
	Lattice translation of mol_j.
double	weight
	Pair weight (typically 1.0 for canonical unique pairs)
double	com_distance = 0.0
	COM-COM distance (Angstrom), for electrostatic COM gate.

Detailed Description

Neighbor pair information for crystal energy computation.

Member Data Documentation

cell_shift

IVec3 occ::mults::NeighborPair::cell_shift

Lattice translation of mol_j.

com_distance

double occ::mults::NeighborPair::com_distance = 0.0

COM-COM distance (Angstrom), for electrostatic COM gate.

mol_i

int occ::mults::NeighborPair::mol_i

Index of first molecule.

mol_j

int occ::mults::NeighborPair::mol_j

Index of second molecule.

weight

double occ::mults::NeighborPair::weight

Pair weight (typically 1.0 for canonical unique pairs)

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

• /home/runner/work/occ/occ/include/occ/mults/crystal_energy.h