3.5.1. 自動(dòng)化參數(shù)重新計(jì)算(OLEX2使用手冊(cè))
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.
譯文如下：
3.5. 表格和報(bào)告
3.5.1. 自動(dòng)化參數(shù)重新計(jì)算
Olex2可以重新計(jì)算一些參數(shù)以幫助生成報(bào)告、撰寫(xiě)論文和其他可能需要更新結(jié)構(gòu)的任務(wù)。計(jì)算參數(shù)并將其作為Olex2變量放置。目前，用戶可以指定鍵、角、平面法線與鍵夾角以及各種平面鍵參數(shù)的計(jì)算。以下示例展示了此功能的用法：
“DefineVar param_name”：
對(duì)于兩個(gè)選定的原子，將原子間距離儲(chǔ)存于“olex2.calculated.param_name”
對(duì)于三根選定的鍵，將其角度儲(chǔ)存于“olex2.calculated.param_name”
對(duì)于選定的一個(gè)平面和一根鍵，將平面法線與該鍵的夾角儲(chǔ)存于“olex2.calculated.param_namen”
對(duì)于選定的兩個(gè)平面，將有5個(gè)參數(shù)，質(zhì)心間距(centroid-to-centroid distance)儲(chǔ)存于“olex2.calculated.param_namecc”，第一個(gè)平面的質(zhì)心到第二個(gè)平面的距離儲(chǔ)存于“olex2.calculated.param_namepc”，兩個(gè)平面的法線夾角儲(chǔ)存于“olex2.calculated.param_namea”，平面質(zhì)心滑移距離儲(chǔ)存于“olex2.calculated.param_namesa”和“olex2.calculated.param_namesb”
要強(qiáng)制執(zhí)行變量計(jì)算，請(qǐng)鍵入“CalcVars”指令，該指令同時(shí)將打印計(jì)算值。
公眾號(hào)文章鏈接：
https://mp.weixin.qq.com/s?__biz=MzU0NjkzMTM1MQ==&mid=2247485336&idx=6&sn=4b390f50f381cee46406421136100efc&chksm=fb575060cc20d976367cbf2e20444b2de9ab9f02bf272a39b149ccd45fa4014b7c7d5854c16b&token=1126004319&lang=zh_CN#rd
