mundy::metric Class Reference

Runtime-polymorphic metric (stk::topology-style value class). More...

#include <periodicity.hpp>

Public Member Functions
Configuration
void	set_cell_widths (const Vector3< double > &cell_widths)
	Set cell widths. Only valid for ORTHORHOMBIC_* types.
void	set_cell_matrix (const Matrix3< double > &h)
	Set cell matrix. Only valid for TRICLINIC_* types.

Type aliases
enum	metric_t : unsigned {   INVALID_METRIC = 0 , FREE_SPACE , ORTHORHOMBIC_X , ORTHORHOMBIC_Y ,   ORTHORHOMBIC_Z , ORTHORHOMBIC_XY , ORTHORHOMBIC_XZ , ORTHORHOMBIC_YZ ,   ORTHORHOMBIC_XYZ , TRICLINIC_X , TRICLINIC_Y , TRICLINIC_Z ,   TRICLINIC_XY , TRICLINIC_XZ , TRICLINIC_YZ , TRICLINIC_XYZ ,   NUM_METRIC_TYPES }
static constexpr metric_t	ORTHORHOMBIC = ORTHORHOMBIC_XYZ
	Alias for the common fully-periodic case.
static constexpr metric_t	TRICLINIC = TRICLINIC_XYZ
	Alias for the common fully-periodic case.
static constexpr metric_t	ORTHORHOMBIC_START = ORTHORHOMBIC_X
	First orthorhombic enum value (range sentinel).
static constexpr metric_t	ORTHORHOMBIC_END = ORTHORHOMBIC_XYZ
	Last orthorhombic enum value (range sentinel).
static constexpr metric_t	TRICLINIC_START = TRICLINIC_X
	First triclinic enum value (range sentinel).
static constexpr metric_t	TRICLINIC_END = TRICLINIC_XYZ
	Last triclinic enum value (range sentinel).

Visitation
template<typename Functor>
void	visit (Functor &&f) const
	Dispatch to a concrete metric type and invoke f with it.

Constructors
	metric ()=default
	metric (metric_t m)
static metric	from_string (std::string_view name)
	Construct from a string name. Throws std::invalid_argument on unrecognized input. Recognised names are the enum spellings plus "ORTHORHOMBIC" / "TRICLINIC" as aliases for ORTHORHOMBIC_XYZ and TRICLINIC_XYZ respectively.

Queries
bool	is_valid () const
metric_t	value () const
std::string_view	name () const
	Canonical string name. Round-trips through from_string.
bool	is_periodic (unsigned dim) const
	True if the given dimension is periodic under this metric. For orthorhombic metrics, dim maps to Cartesian x/y/z. For triclinic metrics, dim maps to the first/second/third lattice vector direction.
std::ostream &	operator<< (std::ostream &os, const metric &m)

Detailed Description

Holds a metric_t type tag plus cell parameters as an inline flat array. Construct from an enum or a string, inspect with is_periodic() / name(), stream with <<, and dispatch to a concrete metric type with visit().

mundy::metric m(mundy::metric::ORTHORHOMBIC_XYZ); m.set_cell_widths({10.0, 10.0, 10.0}); std::cout << m << "\n"; // prints "ORTHORHOMBIC_XYZ" m.visit([&](auto&& concrete) { // concrete is OrthorhombicMetric<AXIS_XYZ, double> Kokkos::parallel_for(n, MyFunctor{positions, concrete}); });

All cell parameters and concrete metrics produced by visit() are double-precision. Scalar-typed concrete metrics are not supported at the runtime level; obtain them directly from OrthorhombicMetric<> or TriclinicMetric<> if float precision is needed.

This class is host-only. Device kernels should receive concrete metric types directly so the compiler can inline all operations.

Member Enumeration Documentation

metric_t

enum mundy::metric::metric_t : unsigned

Enumerator
INVALID_METRIC	Default-constructed sentinel; metric is not yet configured.
FREE_SPACE	Non-periodic, Euclidean metric.
ORTHORHOMBIC_X	Axis-aligned cell, periodic along X only.
ORTHORHOMBIC_Y	Axis-aligned cell, periodic along Y only.
ORTHORHOMBIC_Z	Axis-aligned cell, periodic along Z only.
ORTHORHOMBIC_XY	Axis-aligned cell, periodic along X and Y.
ORTHORHOMBIC_XZ	Axis-aligned cell, periodic along X and Z.
ORTHORHOMBIC_YZ	Axis-aligned cell, periodic along Y and Z.
ORTHORHOMBIC_XYZ	Axis-aligned cell, periodic along all three axes.
TRICLINIC_X	Tilted cell, periodic along first lattice vector only.
TRICLINIC_Y	Tilted cell, periodic along second lattice vector only.
TRICLINIC_Z	Tilted cell, periodic along third lattice vector only.
TRICLINIC_XY	Tilted cell, periodic along first and second lattice vectors.
TRICLINIC_XZ	Tilted cell, periodic along first and third lattice vectors.
TRICLINIC_YZ	Tilted cell, periodic along second and third lattice vectors.
TRICLINIC_XYZ	Tilted cell, periodic along all three lattice vectors.
NUM_METRIC_TYPES

Constructor & Destructor Documentation

metric() [1/2]

mundy::metric::metric ( )

default

metric() [2/2]

mundy::metric::metric ( metric_t m )

inlineexplicit

Member Function Documentation

from_string()

metric mundy::metric::from_string ( std::string_view name )

inlinestatic

is_valid()

bool mundy::metric::is_valid ( ) const

inline

value()

metric_t mundy::metric::value ( ) const

inline

name()

std::string_view mundy::metric::name ( ) const

inline

is_periodic()

bool mundy::metric::is_periodic ( unsigned dim ) const

inline

set_cell_widths()

void mundy::metric::set_cell_widths ( const Vector3< double > & cell_widths )

inline

set_cell_matrix()

void mundy::metric::set_cell_matrix ( const Matrix3< double > & h )

inline

visit()

template<typename Functor>

void mundy::metric::visit

(

Functor &&

f

)

const

f receives one of: FreeSpaceMetric<double>, OrthorhombicMetric<axes, double>, TriclinicMetric<axes, double>. The switch is a one-time cost; the compiler inlines f for each arm. Asserts is_valid() before dispatching.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & os, const metric & m )

friend

Member Data Documentation

ORTHORHOMBIC

metric_t mundy::metric::ORTHORHOMBIC = ORTHORHOMBIC_XYZ

staticconstexpr

TRICLINIC

metric_t mundy::metric::TRICLINIC = TRICLINIC_XYZ

staticconstexpr

ORTHORHOMBIC_START

metric_t mundy::metric::ORTHORHOMBIC_START = ORTHORHOMBIC_X

staticconstexpr

ORTHORHOMBIC_END

metric_t mundy::metric::ORTHORHOMBIC_END = ORTHORHOMBIC_XYZ

staticconstexpr

TRICLINIC_START

metric_t mundy::metric::TRICLINIC_START = TRICLINIC_X

staticconstexpr

TRICLINIC_END

metric_t mundy::metric::TRICLINIC_END = TRICLINIC_XYZ

staticconstexpr