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l120 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl120
namel120
pattern\s*ONIOM\:\scalculating\senergy.*
endPattern\s*ONIOM\:\sextrapolated\senergy.*
endOffset1
repeat*
xml:basel120.xml

Input ​

         ONIOM: calculating energy.
         ONIOM: gridpoint  1 method:  low   system:  model energy:     1.049624455438
         ONIOM: gridpoint  2 method:  high  system:  model energy: -1567.753396581480
         ONIOM: gridpoint  3 method:  low   system:  real  energy:     1.256427003496
         ONIOM: extrapolated energy =   -1567.546594033421

Output text ​

xml
<comment class="example.output" id="l120">
        <module cmlx:lineCount="5" cmlx:templateRef="l120">
            <array dataType="xsd:integer" size="3" dictRef="cc:gridpoint">1 2 3</array>
            <array dataType="xsd:string" size="3" dictRef="cc:method">low high low</array>
            <array dataType="xsd:string" size="3" dictRef="cc:system">model model real</array>
            <array dataType="xsd:double" size="3" dictRef="cc:energy">1.049624455438 -1567.75339658148 1.256427003496</array>
            <scalar dataType="xsd:double" dictRef="cc:extraenergy">-1567.546594033421</scalar>
      </module>
    </comment>

Template definition ​

xml
<record repeat="1" />
<record id="gridpoint" makeArray="true" repeat="*">\s+ONIOM\:\sgridpoint&#123;I,cc:gridpoint&#125;method\:&#123;A,cc:method&#125;system\:&#123;A,cc:system&#125;energy\:&#123;F,cc:energy&#125;</record>
<record id="extraenergy">\s+ONIOM\:\sextrapolated\senergy\s\=&#123;F,cc:extraenergy&#125;</record>
<transform process="pullup" xpath="./cml:list/*" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />