Skip to main content

Solving the Sayre equations for centrosymmetric structures with a genetic algorithm

Buy Article:

$51.00 plus tax (Refund Policy)

Abstract:

Sayre's equations give a set of relationships that exist among the structure factors of an equal-atom structure. In order to obtain the correct phases of the structure factors, a genetic algorithm is used to minimize a least-squares residual of Sayre's equations. In the genetic algorithm, a phase is treated as a gene and the whole set of phases is considered as a chromosome. Every chromosome is relaxed to a nearby local minimum by quenching after being produced from a previous generation. Trial calculations for a structure containing 92 non-H equal atoms with synthetic data and another structure containing 62 non-H equal atoms with real data are presented. Compared to simulated annealing, a genetic algorithm is a more efficient means of global optimization.

Keywords: Sayre equations; genetic algorithm

Document Type: Research Article

DOI: http://dx.doi.org/10.1107/S0108767304010001

Publication date: July 1, 2004

bsc/aya/2004/00000060/00000004/art00003
dcterms_title,dcterms_description,pub_keyword
6
5
20
40
5

Access Key

Free Content
Free content
New Content
New content
Open Access Content
Open access content
Subscribed Content
Subscribed content
Free Trial Content
Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more