l120
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Gaussian log |
id |
l120 |
name |
l120 |
pattern |
\s*ONIOM\:\scalculating\senergy.* |
endPattern |
\s*ONIOM\:\sextrapolated\senergy.* |
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
1<comment class="example.output" id="l120">
2 <module cmlx:lineCount="5" cmlx:templateRef="l120">
3 <array dataType="xsd:integer" size="3" dictRef="cc:gridpoint">1 2 3</array>
4 <array dataType="xsd:string" size="3" dictRef="cc:method">low high low</array>
5 <array dataType="xsd:string" size="3" dictRef="cc:system">model model real</array>
6 <array dataType="xsd:double" size="3" dictRef="cc:energy">1.049624455438 -1567.75339658148 1.256427003496</array>
7 <scalar dataType="xsd:double" dictRef="cc:extraenergy">-1567.546594033421</scalar>
8 </module>
9 </comment>
Template definition
1<record repeat="1" />
2<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>
3<record id="extraenergy">\s+ONIOM\:\sextrapolated\senergy\s\={F,cc:extraenergy}</record>
4<transform process="pullup" xpath="./cml:list/*" />
5<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />