由於“X射線相位問題”的限制，傳統的直接法無法解出大分子的結構。 蘇武沛教授為尋找替代的方法，引入了模擬退火法，並成功地求出了大分子的結構。 我們根據其概念，以Ｃ程式語言撰寫了求解分子結構的程式，並嘗試將基因法的概念加入，希望能夠縮短程式運算的時間。

As a result of “the X-ray Phase Problem”, traditional direct methods can’t solve the structures of the large molecules. For exploring alternate methods, Wu-Pei Su applied simulated annealing to solve the structure of the large molecules and obtained success. Adopting his concept, we wrote a program for solving the structure of the molecules by C Program Language. And for decreasing the running time of the program, we introduced the concept of genetic algorithm into simulated annealing method.

第一章　簡介
第二章　模擬退火法
　第一節　固體退火過程.......................2-1
　第二節　Metropolis算法.....................2-3
　第三節　模擬退火法.........................2-5
第三章　以模擬退火法求解分子晶體結構
　第一節　Ｘ射線相位問題.....................3-1
　第二節　以模擬退火法求解分子晶體結構.......3-2
第四章　以基因法改良模擬退火法
　第一節　進行模擬退火程序前的準備工作.......4-1
　第二節　模擬退火算法的進行.................4-4
　第三節　以基因法改良模擬退火法.............4-8
第五章　程式介紹與討論
　第一節　程式介紹...........................5-1
　第二節　討論...............................5-7
附錄
　附錄一　程式主要架構.....................附錄1-1
　附錄二　程式設定.........................附錄2-1
　附錄三　程式中所使用的函式...............附錄3-1
　附錄四　散射因子表及Ｘ射線繞射資料格式...附錄4-1

第一章
【1.1】E.L. Lawler, “The Traveling salesman problem : a guided tour of combinatorial optimization”, 1985.
【1.2】Yan-Song Chen, W. P. Su, Siva P. Mallela and Russell A. Geanangel, “Solution of a New Molecular Structure ((SnClGe(SiC3H 9))3)4) by Simulated Annealing”, Acta Cryst. (1997). A53, 397-399.
【1.3】W. P. Su, “Simulated Annealing and the X-ray Phase Problem”.
第二章
【2.1】S. Kirpatrick, C. D. Gelatt, Jr. and M. P. Vecchi, Science 220 (1983) 671.
【2.2】N. Metropolis, M. Rosenbluth, A. Rosenbluth, A. Teller and E. Teller, J. Chem. Phys. 21 (1953) 1087.
【2.3】Aarts, E. H. L. (Emile H. L.), “Simulated annealing and Boltzmann machines”, 1989.
【2.4】P.J.M. van Laarhoven and E.H.L. Aarts, “Simulated annealing : theory and applications”, 1987.
【2.5】康立山, 謝雲, 尤矢勇, 羅祖華, “非數值並行算法—模擬退火算法” , 1994, 科學出版社, 北京.
第三章
【3.1】C. S. Barrett and T. B. assalski, Structure of metals:crystallographic methods, principles, data. 3rd. ed. Rev. ,Oxford 1980. Excellent guide to the practical solution of relatively simple structures.
【3.2】M. J. Buerger, Contemporary crystallography, McGraw-Hill, 1970. A fine introduction.
【3.3】B. E. Warren, X-ray diffraction, Addison-Wesley, 1969.
【3.4】C. Janot, Quasicrystals:a primer, Oxford, 1993.
【3.5】D. P. DiVincenzo and P. J. Steingardt, eds., Quasicrystals, World Scientific, 1991.
【3.6】R. Currat and T. Jansen, “Excitations in incommensurate crystal phases”, Solid state physics, 1991.
第四章
【4.1】John Holland, “Adaptation in Natural and Artificial System” , 1975.
【4.2】劉勇, 康立山, 陳毓屏, “非數值並行算法─遺傳算法” , 1995, 科學出版社, 北京.
【4.3】Holland, J. H., Outline for a logical theory of adaptive systems, Journal of the Association for Computing Machinery, 3 (1962), pp.297-314.
【4.4】Holland, J. H., A new kind of turnpike theorem, Bulletin of the American Mathematical Society, 75 (1969), pp. 1311-1317.
【4.5】Holland, J. H., Genetic algorithms and the optimal allocations of trials, SIAM Journal of Computing, 2 (1973), pp. 88-105.
【4.6】Holland, J. H., Adaptation in Natural and Artificial Systems, Ann Arbor:The University of Michigan Press, (1975).
【4.7】Holland, J. H., Genetic algorithms, Scientific American, 4 (1992), pp. 44-50.