l120

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l120
name l120
pattern \ s*ONIOM:scalculatingsenergy.*
endPattern \s *ONIOM:sextrapolatedsenergy.*
endOffset 1
repeat *
xml:base l120.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.

<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.

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