PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm
文献类型：期刊论文
| 作者 | Feng, ZJ ; Dong, C ; Jia, RR ; Di Deng, X ; Cao, SX ; Zhang, JC |
| 刊名 | JOURNAL OF APPLIED CRYSTALLOGRAPHY
 |
| 出版日期 | 2009 |
| 卷号 | 42页码:1189 |
| 关键词 | CRYSTAL-STRUCTURE DETERMINATION INITIO STRUCTURE SOLUTION GENETIC ALGORITHM X-RAY PATTERNS |
| ISSN号 | 0021-8898 |
| 通讯作者 | Zhang, JC (reprint author), Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China. |
| 中文摘要 | 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50643]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Feng, ZJ,Dong, C,Jia, RR,et al. PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY,2009,42:1189. |
| APA | Feng, ZJ,Dong, C,Jia, RR,Di Deng, X,Cao, SX,&Zhang, JC.(2009).PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm.JOURNAL OF APPLIED CRYSTALLOGRAPHY,42,1189. |
| MLA | Feng, ZJ,et al."PeckCryst: a program for structure determination from powder diffraction data using a particle swarm optimization algorithm".JOURNAL OF APPLIED CRYSTALLOGRAPHY 42(2009):1189. |
入库方式： OAI收割
来源：物理研究所
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