3.5.1. 自动化参数重新计算(OLEX2使用手册)
原文如下：
Tables and Reports
Automated parameter recalculation
Olex2 can recalculate some parameters to help with report generation, paper writing and other tasks which may require updating your structure. The parameters are calculated and placed as Olex2 variables. Currently the user can specify bonds, angles, plane normal to bond angle and various plane-to-plane parameters calculation. The following examples show the usage of this feature.
‘DefineVar param_name’:
for two selected atoms will store the interatomic distance in the ‘olex2.calculated.param_name’
for three selected bonds it will be the angle stored in ‘olex2.calculated.param_name’
for the election of a plane and a bond it will be the angle between the plane normal and the bon stored in ‘olex2.calculated.param_namen’
for two selected planes it will be 5 parameters, centroid-to-centroid distance stored in ‘olex2.calculated.param_namecc’, centroid of the first plane to the second plane distance stored in ‘olex2.calculated.param_namepc’, angle between the plane normals stored in ‘olex2.calculated.param_namea’ and plane centroid shifts stored in ‘olex2.calculated.param_namesa’ and ‘olex2.calculated.param_namesb’
To enforce the variable calculations, type ‘CalcVars’ command which will also print the calculate values.
译文如下：
3.5. 表格和报告
3.5.1. 自动化参数重新计算
Olex2可以重新计算一些参数以帮助生成报告、撰写论文和其他可能需要更新结构的任务。计算参数并将其作为Olex2变量放置。目前，用户可以指定键、角、平面法线与键夹角以及各种平面键参数的计算。以下示例展示了此功能的用法：
“DefineVar param_name”：
对于两个选定的原子，将原子间距离储存于“olex2.calculated.param_name”
对于三根选定的键，将其角度储存于“olex2.calculated.param_name”
对于选定的一个平面和一根键，将平面法线与该键的夹角储存于“olex2.calculated.param_namen”
对于选定的两个平面，将有5个参数，质心间距(centroid-to-centroid distance)储存于“olex2.calculated.param_namecc”，第一个平面的质心到第二个平面的距离储存于“olex2.calculated.param_namepc”，两个平面的法线夹角储存于“olex2.calculated.param_namea”，平面质心滑移距离储存于“olex2.calculated.param_namesa”和“olex2.calculated.param_namesb”
要强制执行变量计算，请键入“CalcVars”指令，该指令同时将打印计算值。
公众号文章链接：
https://mp.weixin.qq.com/s?__biz=MzU0NjkzMTM1MQ==&mid=2247485336&idx=6&sn=4b390f50f381cee46406421136100efc&chksm=fb575060cc20d976367cbf2e20444b2de9ab9f02bf272a39b149ccd45fa4014b7c7d5854c16b&token=1126004319&lang=zh_CN#rd
