dipole.moment

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

ADF log

id

dipole.moment

pattern

\s*Dipole\s*Moment.*

endPattern

\s*This\smolecular\sdipole\smoment.*

endOffset

1

repeat

*

xml:base

results/dipole.moment.xml

Input

Dipole Moment  ***  (Debye)  ***
=============

Vector   :         0.35296978     -1.16140503     -0.40685166
Magnitude:         1.28022560

This molecular dipole moment is calculated with analytic integration

Output text

1<comment class="example.output" id="dipole.moment">
2        <module cmlx:templateRef="dipole.moment">
3            <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.35296978 -1.16140503 -0.40685166</array>
4            <scalar dataType="xsd:double" dictRef="x:dipole">1.28022560</scalar>
5        </module>
6    </comment>

Template definition

1<record repeat="3" />
2<record>\s*Vector\s*:{3F,cc:dipole}.*</record>
3<record>\s*Magnitude:\s*{F, x:dipole}</record>
4<transform process="pullup" xpath=".//cml:array" />
5<transform process="pullup" xpath=".//cml:scalar" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:list[count(*)=0]" />