ioChem-BD

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atom.info ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idatom.info
nameAtom additional information
pattern\s+Mass\sof\sIons\sin\sam.*
endPattern\s*
endPattern2\s*Atomic\sWigner-Seitz\sradii.*
repeat*
xml:baseincar/atom.info.xml

Output text ​

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

Output text ​

xml
<comment class="example.output" id="atom.info">
        <module cmlx:templateRef="atom.info">
            <list cmlx:templateRef="missingID">
                <list />  
            </list>
            <list cmlx:templateRef="missingID">
                <array dataType="xsd:double" dictRef="cc:mass" size="4">47.88 16.00 12.01 1.00</array>
            </list>
            <list cmlx:templateRef="missingID">
                <list />
            </list>
            <list cmlx:templateRef="missingID">
                <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 4.00 1.00</array>
            </list>
        </module>    
    </comment>

Template definition ​

xml
<record repeat="1" />
<record>\s+POMASS\s+=&#123;1_50F,cc:mass&#125;</record>
<record repeat="1" />
<record>\s+ZVAL\s+=&#123;1_50F,cc:valence&#125;</record>