cctbx::uctbx Namespace Reference

Unit Cell Toolbox namespace. More...


Classes

class  error_iteration_limit_exceeded
 Specific exception to indicate failure of reduction algorithm. More...
class  error_degenerate_unit_cell_parameters
 Specific exception to indicate failure of reduction algorithm. More...
class  fast_minimum_reduction
 Fast minimum-lengths cell reduction. More...
class  unit_cell
 Class for the handling of unit cell information. More...
class  incremental_d_star_sq
 Helper class for optimizing d_star_sq computations in loops over a grid of Miller indices. More...
struct  distance_mod_1

Functions

float spoil_optimization (float)
 Helper function to disable optimization.
double spoil_optimization (double)
 Helper function to disable optimization.
double d_star_sq_as_stol_sq (double d_star_sq)
 Conversion of d-spacing measures.
af::shared< double > d_star_sq_as_stol_sq (af::const_ref< double > const &d_star_sq)
 Conversion of d-spacing measures.
double d_star_sq_as_two_stol (double d_star_sq)
 Conversion of d-spacing measures.
af::shared< double > d_star_sq_as_two_stol (af::const_ref< double > const &d_star_sq)
 Conversion of d-spacing measures.
double d_star_sq_as_stol (double d_star_sq)
 Conversion of d-spacing measures.
af::shared< double > d_star_sq_as_stol (af::const_ref< double > const &d_star_sq)
 Conversion of d-spacing measures.
double d_star_sq_as_d (double d_star_sq)
 Conversion of d-spacing measures.
af::shared< double > d_star_sq_as_d (af::const_ref< double > const &d_star_sq)
 Conversion of d-spacing measures.
double d_star_sq_as_two_theta (double d_star_sq, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
af::shared< double > d_star_sq_as_two_theta (af::const_ref< double > const &d_star_sq, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
double stol_sq_as_d_star_sq (double stol_sq)
 Conversion of d-spacing measures.
af::shared< double > stol_sq_as_d_star_sq (af::const_ref< double > const &stol_sq)
 Conversion of d-spacing measures.
double two_stol_as_d_star_sq (double two_stol)
 Conversion of d-spacing measures.
af::shared< double > two_stol_as_d_star_sq (af::const_ref< double > const &two_stol)
 Conversion of d-spacing measures.
double stol_as_d_star_sq (double stol)
 Conversion of d-spacing measures.
af::shared< double > stol_as_d_star_sq (af::const_ref< double > const &stol)
 Conversion of d-spacing measures.
double d_as_d_star_sq (double d)
 Conversion of d-spacing measures.
af::shared< double > d_as_d_star_sq (af::const_ref< double > const &d)
 Conversion of d-spacing measures.
double two_theta_as_d_star_sq (double two_theta, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
af::shared< double > two_theta_as_d_star_sq (af::const_ref< double > const &two_theta, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
double two_theta_as_d (double two_theta, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
af::shared< double > two_theta_as_d (af::const_ref< double > const &two_theta, double wavelength, bool deg=false)
 Conversion of d-spacing measures.
template<typename FloatType>
FloatType mean_square_difference (scitbx::mat3< FloatType > const &a, scitbx::mat3< FloatType > const &b)
bool unit_cell_angles_are_feasible (scitbx::vec3< double > const &values_deg, double tolerance=1e-6)
 Foadi, J., Evans, G. (2011). Acta Cryst. A67, 93-95.


Detailed Description

Unit Cell Toolbox namespace.

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