nucleus

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id nucleus
name NMR nucleus
pattern .*NsUsCsLsEsUsSs:.*
endPattern \s*#{20,}s*
endPattern2 \s?*{20,}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 it’s output is missing, please notify software developers.

Template definition.

<record id="nucleus">.*N\sU\sC\sL\sE\sU\sS\s:{A,cc:elementType}\({X,a:nucleus}\)\s*</record>
<templateList>  <template id="paramagnetic" pattern="\s*===(\sSCALED:)?\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>
                </template>
            </templateList>
        </template>  <template id="diamagnetic" pattern="\s*===(\sSCALED:)?\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>
                </template>
            </templateList>
        </template>  <template id="spinorbit" pattern="\s*===(\sSCALED:)?\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>
                </template>
            </templateList>
        </template>  <template id="total" pattern="\s*===(\sSCALED:)?\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>
                </template>
            </templateList>
        </template>
    </templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='a:shielding']" value="nonsi2:ppm" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />