Direct Methods Packages in 1990

  • C. J. Gilmore
Part of the NATO ASI Series book series (NSSB, volume 274)


Direct methods packages are the interface between theory and the user of that theory. It is safe to say that without easy-to-use programs direct methods would still be an esoteric, little used branch of crystallography rather than the most important technique available for solving the structures of ‘small’ molecules. The packages which will be discussed here are (in alphabetical order):
  1. (i)

    MITHRIL (Gilmore, 1984, Gilmore & Brown 1989)

  2. (ii)

    MULTAN88 : developed in its current form by Debaerdemaeker, Germain, Main, Refaat, Tate and Woolfson. MULTAN was the first direct methods package assembled for use by non-experts, and it has had a revolutionary impact on crystallography. It is still the most widely used suite of programs.

  3. (iii)

    SHELXS-86: SHELX in its many forms is the most widely used crystallographic package for structure solution and refinement. I will concentrate here on the direct methods routines in SHELXS-86, but with some comment on new developments in the SHELXS-90 system.

  4. (iv)

    SIMPEL: In its current form produced by Peschar and Schenk, and based on symbolic addition to produce a starting set.

  5. (iv)

    SIR88: The principal authors are Cascarano, Giacovazzo, Burla, Polidori, Camalli, Spagna and Viterbo. MULTAN-like in its construction it contains novel features based around structure seminvariants.



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  1. Baggio, R., Woolfson, M.M., Declercq, J-P and Germain G. (1978) Acta Cryst. A34, 883–892.CrossRefGoogle Scholar
  2. Bannister, C, Bricogne, G and Gilmore, C.J. In Maximum Entropy and Bayesian Methods Ed. J. Skilling, Kluwer (1989) 225–232.CrossRefGoogle Scholar
  3. Bricogne, G and Gilmore, C.J. (1990) Acta Crvst. A46, 284–297.CrossRefGoogle Scholar
  4. Burla, M.C., Cascanaro, G., Giacovazzo, C, Nunzi, A. and Polidori, G. (1987) Acta Crvst A43, 370–374.CrossRefGoogle Scholar
  5. Burla, M.C., Giacovazzo, C. and Polidori, G. (1987) Acta Cryst A43, 797–802.CrossRefGoogle Scholar
  6. Buerskens, P.T., Bosman, W.P., Doesburg, H.M., Gould, R.O., van der Hark, E.M., Prick, P.A.J., Noordick, J.H., Buerskend, G., Parthasarathi, V., Bruins-Slot, H.J., Haltiwanger, R.C., Strumpel, M.K., Smits, J.M.M., Garcia-Granda, S., Smykalla, C, Behm, H.J.J., Schäfer, G. and Admiraal, G. (1990) The DIRDIF90 program system. University of Nijmegen. In press.Google Scholar
  7. Cascanaro, G., Giacovazzo, C, Camalli, M., Burla, M.C., Nunzi, A. and Polidori, G. (1984) Acta Cryst. A40, 278–283.CrossRefGoogle Scholar
  8. Cascanaro, G., Giacovazzo, C. and Viterbo, D. (1987) Acta Cryst. A43, 22–29.CrossRefGoogle Scholar
  9. Declercq, J-P., Germain, G. and Woolfson, M.M. (1975) Acta Cryst. A31, 367–372.CrossRefGoogle Scholar
  10. Declercq, J-P., Germain, G. and Woolfson, M.M. (1979) Acta Cryst. A35, 622–626.CrossRefGoogle Scholar
  11. Debaerdemaeker, T., Tate, C. and Woolfson (1985) Acta Cryst. A41, 286–290.CrossRefGoogle Scholar
  12. Debaerdemaeker, T., Tate, C. and Woolfson (1988) Acta Cryst. A44, 353–357.CrossRefGoogle Scholar
  13. French, S. and Wilson, K. (1978) Acta Cryst. A34, S17–525.CrossRefGoogle Scholar
  14. Fan Hai-fu, Yao Jia-xing, Main, P. and Woolfson, M.M. (1983) Acta Cryst. A39, 566–569.CrossRefGoogle Scholar
  15. Fan Hai-fu, Qian Jin-zi, Zheng Chao-de, Gu Yuan-xin Ke Heng Min and Huang Sheng-hua (1990) Acta Cryst. A46, In press.Google Scholar
  16. Germain, G., Main, P. and Woolfson, M.M. (1970) Acta Cryst. 26, 274–285.CrossRefGoogle Scholar
  17. Gilmore, C.J. (1984) J. Appl. Cryst. 17, 42–46.CrossRefGoogle Scholar
  18. Gilmore, C.J. and Brown, S.R. (1988) Acta Crvst. A44, 1018–1021.CrossRefGoogle Scholar
  19. Gilmore, C.J. and Brown, S.R. (1989) J. Appl. Crvst. 21, 571–572.CrossRefGoogle Scholar
  20. Gilmore, C.J., Bricogne, G and Bannister, C. Acta Cryst. (1990) A46 297–308.CrossRefGoogle Scholar
  21. Gilmore, C.J. and Hauptman, H.A. (1985) A41, 457–462.Google Scholar
  22. Hauptman, H.A. Crystal Structure Analysis: The Role of the Cosine Seminvariants Plenum Press (1972) .Google Scholar
  23. Hauptman, H.A. (1977) Acta Cryst. A33, 556–568.CrossRefGoogle Scholar
  24. Hauptman, H.A. (1985) Acta Crvst. A41, 452–457.CrossRefGoogle Scholar
  25. Hull, S.E. and Irwin, MJ. (1978) Acta Crvst. A34, 863–870.CrossRefGoogle Scholar
  26. Kirkpatrick, S, Gelatt, CD. and Vecchi, M.P. (1983) Science 220, 671–680.CrossRefGoogle Scholar
  27. Main, P. in Crystal1ographic Computing Techniques Ed. F.R. Ahmed, Munskgaard (1976) 97–105.Google Scholar
  28. Peschar, P and Schenk, H. (1987) Acta Crvst. A43, 751–763.CrossRefGoogle Scholar
  29. Sheldrick, G.M., (1990) Acta Crvst. A46, In press.Google Scholar
  30. Viscovic, V. and Viterbo, D. Acta Crvst. (1979) A35, 500–501.Google Scholar
  31. White, P.S. and Woolfson, M.M. (1975) Acta Crvst. A31, 53–55.CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1991

Authors and Affiliations

  • C. J. Gilmore
    • 1
  1. 1.Department of ChemistryUniversity of GlasgowGlasgowScotland

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