利用DIALS软件进行晶体结构解析流程（二）

尝试处理多晶的情况（Multi-lattice）

导入数据，*.cbf or .h5格式文件，h5的文件需要先转为cbf格式

$dials.import data

找点

$dials.find_spots imported.expt min_spot_size=3  ##可设置选点大小，默认为3

Index

$dials.index imported.expt strong.refl max_lattices=2

By default only one lattice is searched for, but if there are sufficient unindexed reflections remaining after indexing the first lattice, we can switch on indexing of multiple lattices using the parameter max_lattice=2 (e.g.)

将两个晶胞切开分别对其优化

$dials.split_experiments indexed.expt indexed.refl
##This step can generate split_0.expt,split_0.refl, split_1.expt and split.refl files.
$dials.refine_bravails_setting split_0.expt split_0.refl
$dials.refine_bravails_setting split_1.expt split.refl
##Refine respectively

选择合适的晶胞并优化

$dials.refine split_0.expt split_0.refl

Integrate

$dials.integrate refine.expt refined.refl nproc=40

Export

$dials.export integrate.expt integrate.refl mtz.hklout=integrate.mtz  

参考官网Tutorials：

https://dials.github.io/documentation/tutorials/index.html