quadrupole

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

quadrupole

name

Quadrupole moment

pattern

\s*-{20,}\s*$\s*QUADRUPOLE\sMOMENT.*

endPattern

\s*TOT

endPattern2

~

endOffset

1

repeat

*

xml:base

electricproperties/quadrupole.xml

Input

------------------------
QUADRUPOLE MOMENT (A.U.)
------------------------

                XX           YY           ZZ           XY           XZ           YZ
  NUC       309.71894    532.88655      1.56654    194.61613    -18.36476    -25.54123
  EL       -336.59758   -568.46250    -37.10241   -194.83123     18.01215     25.52800
  TOT       -26.87864    -35.57595    -35.53587     -0.21510     -0.35261     -0.01323

Output text

1<comment class="example.output" id="quadrupole">
2        <module cmlx:templateRef="quadrupole">
3            <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">309.71894 -336.59758 -26.87864 532.88655 -568.46250 -35.57595 1.56654 -37.10241 -35.53587 194.61613 -194.83123 -0.21510 -18.36476 18.01215 -0.35261 -25.54123 25.52800 -0.01323</array>
4        </module>
5    </comment>

Template definition

1<record repeat="5" />
2<record repeat="3" makeArray="true">\s*\w*\s*{F,o:quadrupoleXX}{F,o:quadrupoleYY}{F,o:quadrupoleZZ}{F,o:quadrupoleXY}{F,o:quadrupoleXZ}{F,o:quadrupoleYZ}</record>
3<transform process="joinArrays" xpath=".//cml:array[starts-with(@dictRef,'o:quadrupole')]" />
4<transform process="addAttribute" xpath=".//cml:array" name="dictRef" value="cc:quadrupole" />
5<transform process="pullup" xpath=".//cml:array" />
6<transform process="delete" xpath=".//cml:list" />