occ::crystal::PowderPeak Struct Reference

A single powder peak. More...

#include <powder.h>

Collaboration diagram for occ::crystal::PowderPeak:

Public Attributes
HKL	hkl
	The (symmetry-unique representative) Miller indices.
double	d {0.0}
	d-spacing in Angstroms
double	two_theta {0.0}
	Bragg angle 2*theta, in degrees
int	multiplicity {1}
	Number of distinct reflections in this reflection's orbit.
double	f_squared {0.0}
	|F(hkl)|^2, in electrons^2
double	intensity {0.0}
	multiplicity * |F|^2 * Lp

Detailed Description

A single powder peak.

Reflections from different orbits that share a d-spacing are indistinguishable in a powder experiment and are merged into one peak: silicon's (333) and (511) both sit at 2*theta = 94.95 degrees, and what is observed is their sum. hkl is then the strongest contributing reflection and multiplicity the total.

Member Data Documentation

d

double occ::crystal::PowderPeak::d {0.0}

d-spacing in Angstroms

f_squared

double occ::crystal::PowderPeak::f_squared {0.0}

|F(hkl)|^2, in electrons^2

hkl

HKL occ::crystal::PowderPeak::hkl

The (symmetry-unique representative) Miller indices.

intensity

double occ::crystal::PowderPeak::intensity {0.0}

multiplicity * |F|^2 * Lp

multiplicity

int occ::crystal::PowderPeak::multiplicity {1}

Number of distinct reflections in this reflection's orbit.

two_theta

double occ::crystal::PowderPeak::two_theta {0.0}

Bragg angle 2*theta, in degrees

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/crystal/powder.h