cctbx.crystal.burzlaff_zimmermann_dewolff module

Reference implementation of BZW lattice characters, from Table 9.3.1 of the International Tables. Use of this method is not recommended. See counterexamples given below.

Literature: Crystal lattices. H. Burzlaff, H. Zimmermann and P.M. de Wolff. In International Tables for Cyrstallography, Volume A: Space-group symmetry ed. Theo Hahn. Dordrecht: Kluwer Academic Publishers (1996). Note correction in the lattice_text table as given by W. Kabsch, J. Appl. Cryst. 26: 795-800 (1993). The 1996 edition of International Tables is apparently uncorrected from the 1989 edition.

Author: N.K. Sauter

class cctbx.crystal.burzlaff_zimmermann_dewolff.LatticeCharacter(unit_cell, tolerance=3.0)

Bases: object

all()

best()

best_bravais__()

show_summary()

show_summary_labelit_format()

class cctbx.crystal.burzlaff_zimmermann_dewolff.MetricCriteria(unit_cell, int_tol=0.97)

Bases: object

apply_sign_correction(cell)

character_tests()

equal(A, B)

equal_penalty(A, B)

penalty_scores()

zero(Product, B)

Product == 0 within fractional tolerance referred to by the quantities B. Usage: zero(D,(B,C)) | zero(E,(A,C)) | zero(F,(A,B)) Only these combinations can be used. This translates exactly into a tolerance on right angle, based on formula D=b.dot(c)=|b||c|cos(theta) internal_tolerance=0.97 corresponds to 1.72 degrees.

zero_penalty(Product, B)

cctbx.crystal.burzlaff_zimmermann_dewolff.counterexamples()

cctbx.crystal.burzlaff_zimmermann_dewolff.run()