Public API

Contents

Index

Public interface

Lattices

CrystallographyCore.Lattice — Type
Lattice(data::AbstractMatrix)

Construct a Lattice from a matrix.

Note

The basis vectors of the matrix are stored as columns.

Examples

julia> Lattice([
           1.2 4.5 7.8
           2.3 5.6 8.9
           3.4 6.7 9.1
       ])
Lattice{Float64}
 1.2  4.5  7.8
 2.3  5.6  8.9
 3.4  6.7  9.1
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Reciprocal lattices

CrystallographyCore.ReciprocalLattice — Type
ReciprocalLattice(data::AbstractMatrix)

Construct a ReciprocalLattice from a matrix.

Note

The basis vectors of the matrix are stored as columns.

Warning

Avoid using this constructor directly. Use reciprocal instead.

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Cells

CrystallographyCore.Cell — Type
Cell(lattice, positions, atoms)

Create a new cell.

Argument lattice is a Lattice type. Fractional atomic positions positions are given by a vector of $N$ vectors with floating point values, where $N$ is the number of atoms. Argument atoms is a list of $N$ values, where the same kind of atoms need to be the same type.

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