mundy::TriclinicMetric< PeriodicAxes, Scalar > Class Template Reference

General periodic metric for a tilted unit cell. More...

#include <periodicity.hpp>

Public Types
Type aliases
using	value_type = Scalar
using	OurVector3 = Vector3<Scalar>
using	OurMatrix3 = Matrix3<Scalar>
using	OurPoint = Point<Scalar>

Public Member Functions
Constructors
constexpr	TriclinicMetric ()=default
constexpr	TriclinicMetric (const OurMatrix3 &h)
void	set_cell_matrix (const OurMatrix3 &h)

Metric operations
template<ValidPointType PointT>
constexpr OurPoint	to_fractional (const PointT &p) const
template<ValidPointType PointT>
constexpr OurPoint	from_fractional (const PointT &frac) const
template<ValidVector3Type Vector3T>
constexpr OurVector3	frac_minimum_image (const Vector3T &fv) const
	Minimum-image displacement in fractional coordinates.
template<ValidVector3Type Vector3T>
constexpr OurVector3	frac_wrap_to_unit_cell (const Vector3T &fv) const
template<ValidPointType PointT1, ValidPointType PointT2>
constexpr OurVector3	sep (const PointT1 &p1, const PointT2 &p2) const
template<ValidPointType PointT>
constexpr OurPoint	wrap (const PointT &p) const
constexpr OurMatrix3	direct_lattice_vectors () const
template<ValidPointType PointT, typename Integer>
constexpr OurPoint	shift_image (const PointT &p, const Vector3< Integer > &n) const

Periodicity queries
constexpr bool	is_periodic (unsigned dim) const
constexpr unsigned	num_periodic_dimensions () const
template<unsigned dim>
static constexpr bool	is_periodic ()

Detailed Description

template<unsigned PeriodicAxes, typename Scalar>
class mundy::TriclinicMetric< PeriodicAxes, Scalar >

Template Parameters

PeriodicAxes	Bitmask of periodic lattice-vector directions. Combine AXIS_X (0b001), AXIS_Y (0b010), AXIS_Z (0b100) with | for multi-axis periodicity. AXIS_X/Y/Z refer to the first, second, and third lattice vector directions (fractional axes), not Cartesian x/y/z.
Scalar	Floating-point scalar type.

The cell is described by a 3x3 matrix h whose columns are the lattice vectors. For axis-aligned cells prefer OrthorhombicMetric: it avoids the matrix multiplications in to_fractional and from_fractional.

Member Typedef Documentation

value_type

template<unsigned PeriodicAxes, typename Scalar>

using mundy::TriclinicMetric< PeriodicAxes, Scalar >::value_type = Scalar

OurVector3

template<unsigned PeriodicAxes, typename Scalar>

using mundy::TriclinicMetric< PeriodicAxes, Scalar >::OurVector3 = Vector3<Scalar>

OurMatrix3

template<unsigned PeriodicAxes, typename Scalar>

using mundy::TriclinicMetric< PeriodicAxes, Scalar >::OurMatrix3 = Matrix3<Scalar>

OurPoint

template<unsigned PeriodicAxes, typename Scalar>

using mundy::TriclinicMetric< PeriodicAxes, Scalar >::OurPoint = Point<Scalar>

Constructor & Destructor Documentation

TriclinicMetric() [1/2]

template<unsigned PeriodicAxes, typename Scalar>

mundy::TriclinicMetric< PeriodicAxes, Scalar >::TriclinicMetric ( )

constexprdefault

TriclinicMetric() [2/2]

template<unsigned PeriodicAxes, typename Scalar>

mundy::TriclinicMetric< PeriodicAxes, Scalar >::TriclinicMetric ( const OurMatrix3 & h )

inlineexplicitconstexpr

Member Function Documentation

set_cell_matrix()

template<unsigned PeriodicAxes, typename Scalar>

void mundy::TriclinicMetric< PeriodicAxes, Scalar >::set_cell_matrix ( const OurMatrix3 & h )

inline

is_periodic() [1/2]

template<unsigned PeriodicAxes, typename Scalar>

template<unsigned dim>

constexpr bool mundy::TriclinicMetric< PeriodicAxes, Scalar >::is_periodic ( )

inlinestaticconstexpr

is_periodic() [2/2]

template<unsigned PeriodicAxes, typename Scalar>

bool mundy::TriclinicMetric< PeriodicAxes, Scalar >::is_periodic ( unsigned dim ) const

inlineconstexpr

num_periodic_dimensions()

template<unsigned PeriodicAxes, typename Scalar>

unsigned mundy::TriclinicMetric< PeriodicAxes, Scalar >::num_periodic_dimensions ( ) const

inlineconstexpr

to_fractional()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidPointType PointT>

OurPoint mundy::TriclinicMetric< PeriodicAxes, Scalar >::to_fractional ( const PointT & p ) const

inlineconstexpr

from_fractional()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidPointType PointT>

OurPoint mundy::TriclinicMetric< PeriodicAxes, Scalar >::from_fractional ( const PointT & frac ) const

inlineconstexpr

frac_minimum_image()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidVector3Type Vector3T>

OurVector3 mundy::TriclinicMetric< PeriodicAxes, Scalar >::frac_minimum_image ( const Vector3T & fv ) const

inlineconstexpr

Maps each periodic fractional component to [-0.5, 0.5) by subtracting round(). Non-periodic fractional components are passed through unchanged.

frac_wrap_to_unit_cell()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidVector3Type Vector3T>

OurVector3 mundy::TriclinicMetric< PeriodicAxes, Scalar >::frac_wrap_to_unit_cell ( const Vector3T & fv ) const

inlineconstexpr

sep()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidPointType PointT1, ValidPointType PointT2>

OurVector3 mundy::TriclinicMetric< PeriodicAxes, Scalar >::sep ( const PointT1 & p1, const PointT2 & p2 ) const

inlineconstexpr

wrap()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidPointType PointT>

OurPoint mundy::TriclinicMetric< PeriodicAxes, Scalar >::wrap ( const PointT & p ) const

inlineconstexpr

direct_lattice_vectors()

template<unsigned PeriodicAxes, typename Scalar>

OurMatrix3 mundy::TriclinicMetric< PeriodicAxes, Scalar >::direct_lattice_vectors ( ) const

inlineconstexpr

shift_image()

template<unsigned PeriodicAxes, typename Scalar>

template<ValidPointType PointT, typename Integer>

OurPoint mundy::TriclinicMetric< PeriodicAxes, Scalar >::shift_image ( const PointT & p, const Vector3< Integer > & n ) const

inlineconstexpr