l101.qmmm ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l101.qmmm |
| pattern | \s+Charge.*Multiplicity.*for.*level\scalculation.* |
| endPattern | \s* |
| endPattern2 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | l101/l101.qmmm.xml |
Input ​
Charge = 0 Multiplicity = 1 for low level calculation on real system.
Charge = 0 Multiplicity = 1 for high level calculation on model system.
Charge = 0 Multiplicity = 1 for low level calculation on model system.
C-C_2 0 -0.23158 0.44977 0. H
H-H_ 0 -0.36056 1.51197 0. H
C-C_3 0 1.18639 -0.15104 0. L H-H_ 1 0. 0.
H-H_ 0 1.90836 0.63867 0. L
H-H_ 0 1.31801 -0.75462 0.87365 L
H-H_ 0 1.31801 -0.75463 -0.87365 L
O-O_2 0 -1.23909 -0.30422 0. H
Output text ​
xml
<comment class="example.output" id="l101.qmmm">
<module cmlx:templateRef="l101.qmmm">
<list cmlx:templateRef="chargemultlevelsystem">
<array dataType="xsd:integer" dictRef="g:charge" size="3">0 0 0</array>
<array dataType="xsd:integer" dictRef="g:multiplicity" size="3">1 1 1</array>
<array dataType="xsd:string" dictRef="x:level" size="3">low high low</array>
<array dataType="xsd:string" dictRef="x:system" size="3">real model model</array>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">C_2</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">-0.23158 0.44977 0.</array>
<scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">-0.36056 1.51197 0.</array>
<scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">C_3</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">1.18639 -0.15104 0.</array>
<scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
<scalar dataType="xsd:string" dictRef="x:atomlink">H-H_</scalar>
<scalar dataType="xsd:integer" dictRef="x:bondedto">1</scalar>
<array dataType="xsd:double" dictRef="x:scalefactor" size="2">0. 0.</array>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">1.90836 0.63867 0.</array>
<scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75462 0.87365</array>
<scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75463 -0.87365</array>
<scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
</list>
<list cmlx:templateRef="isotope">
<scalar dataType="xsd:string" dictRef="x:atom">O</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicType">O_2</scalar>
<scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
<array dataType="xsd:double" dictRef="x:coords" size="3">-1.23909 -0.30422 0.</array>
<scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
</list>
</module>
</comment>Template definition ​
xml
<record id="chargemultlevelsystem" repeat="*" makeArray="true">\s+Charge\s+\={I,g:charge}Multiplicity\s\={I,g:multiplicity}for\s{A,x:level}level\scalculation\son{A,x:system}system.*</record>
<templateList> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}--{F,x:charge}{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{3F,x:coords}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}-{F,x:charge}{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}\s+{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
</template>
</templateList>
<transform process="pullup" xpath="./cml:module/cml:list[@cmlx:templateRef='isotope']" repeat="1" />
<transform process="delete" xpath="./cml:module[count(*)=0]" />