PeckCryst has been developed for the solution of molecular crystal structures from powder diffraction data using a particle swarm optimization (PSO) algorithm. In order to speed up the calculation process, a modified Bragg R factor is used as the evaluation function for the PSO algorithm. The effectiveness of the program has been tested by solving four known structures from powder diffraction data. A Python script is also provided for convenient repetitive running of PeckCryst. The distributed PeckCryst program is freely available from the authors upon request, and runs on Linux and Windows (32- and 64-bit) platforms.
%0 Journal Article
%1 Feng2009
%A Feng, Z. J.
%A Dong, C.
%A Jia, R. R.
%A Deng, X. D.
%A Cao, S. X.
%A Zhang, J. C.
%D 2009
%I International Union of Crystallography
%J J. Appl. Cryst.
%K *file-import-13-09-19 computer-program
%N 6
%P 0
%R 10.1107/s0021889809034207
%T PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm
%U http://dx.doi.org/10.1107/s0021889809034207
%V 42
%X PeckCryst has been developed for the solution of molecular crystal structures from powder diffraction data using a particle swarm optimization (PSO) algorithm. In order to speed up the calculation process, a modified Bragg R factor is used as the evaluation function for the PSO algorithm. The effectiveness of the program has been tested by solving four known structures from powder diffraction data. A Python script is also provided for convenient repetitive running of PeckCryst. The distributed PeckCryst program is freely available from the authors upon request, and runs on Linux and Windows (32- and 64-bit) platforms.
@article{Feng2009,
abstract = {{PeckCryst has been developed for the solution of molecular crystal structures from powder diffraction data using a particle swarm optimization (PSO) algorithm. In order to speed up the calculation process, a modified Bragg R factor is used as the evaluation function for the PSO algorithm. The effectiveness of the program has been tested by solving four known structures from powder diffraction data. A Python script is also provided for convenient repetitive running of PeckCryst. The distributed PeckCryst program is freely available from the authors upon request, and runs on Linux and Windows (32- and 64-bit) platforms.}},
added-at = {2019-03-11T21:00:05.000+0100},
author = {Feng, Z. J. and Dong, C. and Jia, R. R. and Deng, X. D. and Cao, S. X. and Zhang, J. C.},
biburl = {https://www.bibsonomy.org/bibtex/21bdad5128074b4e533b6864fe297952a/fairybasslet},
citeulike-article-id = {5896966},
citeulike-linkout-0 = {http://dx.doi.org/10.1107/s0021889809034207},
doi = {10.1107/s0021889809034207},
interhash = {1bf5af5a4fce9cd0a438c730f30295bb},
intrahash = {1bdad5128074b4e533b6864fe297952a},
issn = {urn:issn:0021-8898},
journal = {J. Appl. Cryst.},
keywords = {*file-import-13-09-19 computer-program},
month = dec,
number = 6,
pages = 0,
posted-at = {2012-05-04 00:32:20},
priority = {2},
publisher = {International Union of Crystallography},
timestamp = {2019-03-11T21:06:37.000+0100},
title = {{PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm}},
url = {http://dx.doi.org/10.1107/s0021889809034207},
volume = 42,
year = 2009
}