powder.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/crystal/crystal.h>
#include <occ/crystal/hkl.h>
#include <occ/crystal/unitcell.h>
#include <utility>
#include <vector>

Include dependency graph for powder.h:

Classes
struct	occ::crystal::PowderPeak
	A single powder peak. More...
struct	occ::crystal::PowderPatternSettings
class	occ::crystal::PowderPattern
	A simulated powder X-ray diffraction pattern. More...

Namespaces
namespace	occ
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::crystal::xray_wavelength
	Characteristic K-alpha X-ray wavelengths, in Angstroms.

Functions
double	occ::crystal::d_spacing (const HKL &hkl, const UnitCell &uc)
	The d-spacing of a reflection, in Angstroms.
std::vector< PowderPeak >	occ::crystal::unique_reflections (const Crystal &crystal, double d_min)
	Enumerate the symmetry-unique reflections with d >= d_min.
CVec	occ::crystal::structure_factors (const Crystal &crystal, const std::vector< PowderPeak > &reflections, bool debye_waller=true)
	Structure factors F(hkl) for the given reflections.
double	occ::crystal::lorentz_polarization (double two_theta)
	Lorentz-polarization factor for an unpolarized source.
PowderPattern	occ::crystal::compute_powder_pattern (const Crystal &crystal, const PowderPatternSettings &settings={})
	Compute a powder pattern for the given crystal.

Variables
constexpr double	occ::crystal::xray_wavelength::Cu_Ka1 = 1.5405980
	K-alpha_1 lines.
constexpr double	occ::crystal::xray_wavelength::Mo_Ka1 = 0.7093000
constexpr double	occ::crystal::xray_wavelength::Co_Ka1 = 1.7889650
constexpr double	occ::crystal::xray_wavelength::Cr_Ka1 = 2.2897000
constexpr double	occ::crystal::xray_wavelength::Fe_Ka1 = 1.9360400
constexpr double	occ::crystal::xray_wavelength::Ag_Ka1 = 0.5594180
constexpr double	occ::crystal::xray_wavelength::Cu_Ka = 1.5418740
	Intensity-weighted mean of the K-alpha_1 / K-alpha_2 doublet.
constexpr double	occ::crystal::xray_wavelength::Mo_Ka = 0.7107300
constexpr double	occ::crystal::xray_wavelength::Co_Ka = 1.7902600
constexpr double	occ::crystal::xray_wavelength::Cr_Ka = 2.2909100
constexpr double	occ::crystal::xray_wavelength::Fe_Ka = 1.9373500
constexpr double	occ::crystal::xray_wavelength::Ag_Ka = 0.5608380