Faunus::Scatter Namespace Reference

Routines related to scattering. More...

Classes
class	DebyeFormula
	Calculate scattering intensity, I(q), on a mesh using the Debye formula. More...
struct	FormFactorAtomicConstant
	Atom-specific constant form factor (q independent). More...
class	FormFactorSphere
	Form factor, F(q), for a hard sphere of radius R. More...
struct	FormFactorUnity
	Unity form factor (q independent). More...
class	SamplingPolicy
	A policy for collecting samples. More...
struct	Scatterer
	Lightweight scatterer holding position and atom type id. More...
class	StructureFactorIPBC
	Calculate scattering intensity using explicit q averaging in isotropic periodic boundary conditions (IPBC). More...
class	StructureFactorPBC
	Calculate scattering intensity using explicit q averaging. More...

Enumerations
enum	Algorithm { SIMD, EIGEN, GENERIC }

Functions
	TEST_CASE_TEMPLATE ("[Faunus] StructureFactorPBC", T, StructureFactorPBC< FormFactorUnity< float >, float, SIMD >, StructureFactorPBC< FormFactorUnity< float >, float, EIGEN >, StructureFactorPBC< FormFactorUnity< float >, float, GENERIC >)
	TEST_CASE ("[Faunus] StructureFactorIPBC")
	TEST_CASE ("[Faunus] FormFactorAtomicConstant")
template<typename T >
constexpr const auto &	getPosition (const T &scatterer)
	Helper to extract position from a scatterer or point. More...
template<std::floating_point T>
std::map< T, T >	averageByMagnitude (const std::vector< std::pair< T, T >> &pairs, T precision=T{10000})
	Average values with equivalent keys (same rounded magnitude). More...

Detailed Description

Routines related to scattering.

Function Documentation

averageByMagnitude()

template<std::floating_point T>

std::map<T, T> Faunus::Scatter::averageByMagnitude	(	const std::vector< std::pair< T, T >> &	pairs,
		T	precision = T{10000}
	)

Average values with equivalent keys (same rounded magnitude).

Groups (key, value) pairs by rounded key and computes the mean value for each group. Used to average intensities from equivalent q-vectors with the same |q| magnitude.

See also

Equivalent to Rust's average_duplicates in pripps/src/explicit.rs

getPosition()

template<typename T >

constexpr const auto& Faunus::Scatter::getPosition

(

const T &

scatterer

)

Helper to extract position from a scatterer or point.

For Scatterer types, returns the .pos member. For Point types (Eigen vectors), returns the point directly.