By J. S. Rollett
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Extra resources for Computing Methods in Crystallography
ROLLETT [3, §9-11 r The calculation of (<5x . <5x) is relatively slow, and this subroutine is therefore entered only when all other simpler checks pass. 10. The distance routine can be applied to the calculation of angles between short distances in a very straightforward way. Similar concepts are useful in the enumeration of those points of a triclinic lattice lying within a sphere. DIFFRACTOMETER CALCULATIONS 11. Consider a three-circle goniometer, or diffractometer, of the kind shown in Fig. 4.
The table length can be reduced to 8 numbers by tabulating cos 0 for Θ = 1\° by 15° steps to 82ψ and using cos0 = (l-i<5 2 )cos0-<5sin0 (3) where δ = φ—θ, to get cos φ from the functions for the 0 value nearest to φ% The next practically useful step in this process is to interpolate in the same way for the whole range 0 to π/2. It is well known that we can write π2θ> π 4 0 4 π60« cosn9/2 = 1 — + — + ... 64 Λ/0 Λ 40 [5, §3-5 J. S. ROLLETT This series, truncated after a few terms, has undesirable properties.
Different routines for different parameter types); 9. Advance atomic parameter number, go to 5 until no more parameters this atom; 10. Advance r, go to 5 until r = w + l ; 54 J. S. ROLLETT [6, §12-13 11. Get order of present matrix, nu ; 12. S e t / = 1; 13. Accumulate 14. 15. 16. 17. 18. Advance ι, go to 13 until i = nu+1 ; Go to 21 if right-hand sides only to be computed; S e t / = 1; Set y = i; Accumulate Σ*(Α*Αλ(ΜΙ) 19. Advance j , go to 18 until y = nu+1 ; 20. Advance i, go to 17 until i = nu+1 ; 21.