nucleusο
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
ADF log |
id |
nucleus |
name |
NMR nucleus |
pattern |
.*N\sU\sC\sL\sE\sU\sS\s:.* |
endPattern |
\s*#{50,}\s* |
endPattern2 |
\s?\*{50,}\s* |
endPattern3 |
~ |
endOffset |
0 |
repeat |
* |
xml:base |
nmr/nucleus.xml |
Input
**** N U C L E U S : W(23)
...
================================================================================
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -7015.324
================================================================================
=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 9657.458
================================================================================
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -162.648
================================================================================
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 2479.486
################################################################################
********************************************************************************
**** N U C L E U S : W(22)
...
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = -7001.298
================================================================================
=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 9657.950
================================================================================
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
***********************************
CARTESIAN AXIS REPRESENTATION
isotropic shielding = -167.181
================================================================================
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
***********************************
CARTESIAN AXIS REPRESENTATION
...
isotropic shielding = 2489.471
################################################################################
Warning
Current template has input comments defined but itβs output is missing, please notify software developers.
Template definition
1<record id="nucleus">.*N\sU\sC\sL\sE\sU\sS\s:{A,cc:elementType}\({X,a:nucleus}\)\s*</record>
2<templateList> <template id="paramagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*PARAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sparamagnetic\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="paramagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
3 </template>
4 </templateList>
5 </template> <template id="diamagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*DIAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sdiamagnetic(\sNMR)?\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="diamagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
6 </template>
7 </templateList>
8 </template> <template id="spinorbit" pattern="\s*===(\s(UN)?SCALED:)?\s*SPIN-ORBIT\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sspin-orbit\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
9 </template>
10 </templateList>
11 </template> <template id="total" pattern="\s*===(\s(UN)?SCALED:)?\s*TOTAL\sNMR\sSHIELDING\sTENSOR\s*\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern="\s*isotropic(\sshielding)?.*" endPattern=".*"> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
12 </template>
13 </templateList>
14 </template>
15 </templateList>
16<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
17<transform process="addUnits" xpath=".//cml:scalar[@dictRef='a:shielding']" value="nonsi2:ppm" />
18<transform process="delete" xpath=".//cml:list[count(*)=0]" />
19<transform process="delete" xpath=".//cml:list[count(*)=0]" />
20<transform process="delete" xpath=".//cml:module[count(*)=0]" />