atom.info

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

VASP outcar

id

atom.info

name

Atom additional information

pattern

\s+Mass\sof\sIons\sin\sam.*

endPattern

\s*

endPattern2

\s*Atomic\sWigner-Seitz\sradii.*

repeat

*

xml:base

incar/atom.info.xml

Output text

1<comment class="example,output" id="atom.info">
2  Mass of Ions in am
3   POMASS = 140.12 16.00 12.01  1.00
4  Ionic Valenz
5   ZVAL   =  12.00  6.00  4.00  1.00
6  Atomic Wigner-Seitz radii
7 </comment>

Output text

 1<comment class="example.output" id="atom.info">
 2        <module cmlx:templateRef="atom.info">
 3            <list cmlx:templateRef="missingID">
 4                <list />
 5            </list>
 6            <list cmlx:templateRef="missingID">
 7                <array dataType="xsd:double" dictRef="cc:mass" size="4">47.88 16.00 12.01 1.00</array>
 8            </list>
 9            <list cmlx:templateRef="missingID">
10                <list />
11            </list>
12            <list cmlx:templateRef="missingID">
13                <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 4.00 1.00</array>
14            </list>
15        </module>
16    </comment>

Template definition

1<record repeat="1" />
2<record>\s+POMASS\s+={1_50F,cc:mass}</record>
3<record repeat="1" />
4<record>\s+ZVAL\s+={1_50F,cc:valence}</record>