- Generated by
1.9.8
|
occ
|
#include <powder.h>
Public Attributes | |
| double | wavelength {xray_wavelength::Cu_Ka1} |
| Incident wavelength in Angstroms. | |
| double | two_theta_min {5.0} |
| Lower limit of the 2*theta range, in degrees. | |
| double | two_theta_max {50.0} |
| Upper limit of the 2*theta range, in degrees. | |
| bool | debye_waller {true} |
| Apply Debye-Waller (temperature) factors from the asymmetric unit's ADPs. | |
| double | min_f_squared {1e-6} |
| Reflections whose |F|^2 falls below this are dropped from the peak list. | |
| long | max_reflection_box {50000000} |
| Refuse to enumerate more than this many points of reciprocal space. | |
| bool occ::crystal::PowderPatternSettings::debye_waller {true} |
Apply Debye-Waller (temperature) factors from the asymmetric unit's ADPs.
A no-op when the ADPs are zero, so it is safe to leave on. Neglecting it overestimates |F|^2 badly at higher angle – for a structure with U ~ 0.07 A^2 the error is already tens of percent by 2*theta = 30 degrees.
| long occ::crystal::PowderPatternSettings::max_reflection_box {50000000} |
Refuse to enumerate more than this many points of reciprocal space.
Guards against a wavelength typo (nanometres for Angstroms, say) asking for a hundred billion reflections.
| double occ::crystal::PowderPatternSettings::min_f_squared {1e-6} |
Reflections whose |F|^2 falls below this are dropped from the peak list.
Systematically absent reflections have |F|^2 identically zero, and a peak list full of them is not a useful product.
| double occ::crystal::PowderPatternSettings::two_theta_max {50.0} |
Upper limit of the 2*theta range, in degrees.
| double occ::crystal::PowderPatternSettings::two_theta_min {5.0} |
Lower limit of the 2*theta range, in degrees.
Must be greater than zero: the Lorentz factor diverges as 1/theta^2.
| double occ::crystal::PowderPatternSettings::wavelength {xray_wavelength::Cu_Ka1} |
Incident wavelength in Angstroms.
1.9.8