xmol::geom::UnitCell class
#include <xmol/geom/UnitCell.h>

Contents

Public types

struct ClosestImage

Public static functions

static auto unit_cubic_cell() -> UnitCell

Constructors, destructors, conversion operators

UnitCell(const XYZ& v1, const XYZ& v2, const XYZ& v3)
UnitCell(double a, double b, double c, AngleValue alpha, AngleValue beta, AngleValue gamma)

Public functions

auto translation_vector(int i, int j, int k) const -> XYZ
void scale_by(double factor)
auto operator[](int i) const -> const XYZ&
auto alpha() -> AngleValue
auto beta() -> AngleValue
auto gamma() -> AngleValue
auto a() -> double
auto b() -> double
auto c() -> double
auto volume() const -> double
void scale_to_volume(double vol)
auto closest_image_to(const XYZ& ref, const XYZ& var) const -> ClosestImage