dipole
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
dipole |
name |
Dipole moment |
pattern |
\s*-+\s*$\s*DIPOLE\sMOMENT\s*$\s*-+\s* |
endPattern |
\s*Magnitude.*$\s* |
endPattern2 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
electricproperties/dipole.xml |
Input
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -2.73052 -4.20537 0.24659
Nuclear contribution : 3.48724 4.50131 -0.28886
-----------------------------------------
Total Dipole Moment : 0.75672 0.29593 -0.04226
-----------------------------------------
Magnitude (a.u.) : 0.81363
Magnitude (Debye) : 2.06808
Output text
1<comment class="example.output" id="dipole">
2 <module cmlx:templateRef="dipole">
3 <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.48724 -2.73052 0.75672 4.50131 -4.20537 0.29593 -0.28886 0.24659 -0.04226</array>
4 <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81363</scalar>
5 <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.06808</scalar>
6 </module>
7 </comment>
Template definition
1<record repeat="4" />
2<record>\s*Electronic\scontribution\s*:{F,o:electronicX}{F,o:electronicY}{F,o:electronicZ}</record>
3<record>\s*Nuclear\scontribution\s*:{F,o:nuclearX}{F,o:nuclearY}{F,o:nuclearZ}</record>
4<record repeat="1" />
5<record>\s*Total\sDipole\sMoment\s*:{F,o:totaldipoleX}{F,o:totaldipoleY}{F,o:totaldipoleZ}</record>
6<record repeat="1" />
7<record>\s*Magnitude.*:{F,o:magnitude}</record>
8<record>\s*Magnitude.*:{F,o:magnitude}</record>
9<transform process="addUnits" xpath="(.//cml:scalar[@dictRef='o:magnitude'])[1]" value="nonsi2:au" />
10<transform process="addUnits" xpath="(.//cml:scalar[@dictRef='o:magnitude'])[2]" value="nonsi2:debye" />
11<transform process="moveRelative" xpath=".//cml:list[child::cml:scalar[@dictRef='o:nuclearX']]" to="../.." position="1" />
12<transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'X')]" />
13<transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'Y')]" />
14<transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'Z')]" />
15<transform process="joinArrays" xpath="." from=".//cml:array" />
16<transform process="addAttribute" xpath=".//cml:array" name="dictRef" value="cc:dipole" />
17<transform process="move" xpath=".//cml:array" to="." />
18<transform process="move" xpath=".//cml:scalar" to="." />
19<transform process="delete" xpath=".//cml:list" />