occ::crystal::CrystalDimers Struct Reference

A class representing the molecular dimers in a crystal lattice. More...

#include <crystal.h>

Classes
struct	SymmetryRelatedDimer

Public Types
using	MoleculeNeighbors = std::vector< SymmetryRelatedDimer >

Public Attributes
double	radius {0.0}
	The search radius used to create this set of dimers.
std::vector< occ::core::Dimer >	unique_dimers
	A vector containing the unique dimers in the lattice.
std::vector< MoleculeNeighbors >	molecule_neighbors
	A vector of vectors containing the dimers surrounding each symmetry unique molecule in the lattice along with the indices of the unique dimers they correspond to.

Detailed Description

A class representing the molecular dimers in a crystal lattice.

A dimer is a pair of molecules that may or may not be symmetry related. A crystal dimers object stores the unique dimers in the lattice, as well as the complete set of dimers that are equivalent to the unique dimers

Member Typedef Documentation

MoleculeNeighbors

using occ::crystal::CrystalDimers::MoleculeNeighbors = std::vector<SymmetryRelatedDimer>

Member Data Documentation

molecule_neighbors

std::vector<MoleculeNeighbors> occ::crystal::CrystalDimers::molecule_neighbors

A vector of vectors containing the dimers surrounding each symmetry unique molecule in the lattice along with the indices of the unique dimers they correspond to.

Each inner vector contains the complete set of dimers that are surrounding a particular molecule

radius

double occ::crystal::CrystalDimers::radius {0.0}

The search radius used to create this set of dimers.

In angstroms

unique_dimers

std::vector<occ::core::Dimer> occ::crystal::CrystalDimers::unique_dimers

A vector containing the unique dimers in the lattice.

Each dimer is represented by its two molecules, in a Dimer class

---

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

• /home/runner/work/occ/occ/include/occ/crystal/crystal.h