atoms¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole control file |
| id | atoms |
| name | Atom definition section |
| pattern | \s*\u0024atoms\s* |
| endPattern | \s*\u0024.* |
| endPattern2 | ~ |
| endOffset | 0 |
| xml:base | atoms.xml |
Input
$atoms
ru 1 \
basis =ru def2-SVP \
ecp =ru def2-ecp \
jbas =ru def2-SVP
n 2-7 \
basis =n def2-SVP \
jbas =n def2-SVP
h 8-31 \
basis =h def2-SVP \
jbas =h def2-SVP
c 32-61 \
basis =c def2-SVP \
jbas =c def2-SVP
Output text
<comment class="example.output" id="atoms">
<module cmlx:templateRef="atoms">
<module cmlx:templateRef="atomdef">
<list dictRef="t:atom">
<scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
<scalar dataType="xsd:string" dictRef="t:atomrange">1</scalar>
</list>
<list dictRef="t:basis">
<scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
<scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
</list>
<list dictRef="t:ecp">
<scalar dataType="xsd:string" dictRef="cc:elementType">ru</scalar>
<scalar dataType="xsd:string" dictRef="t:ecp">def2-ecp</scalar>
</list>
</module>
<module cmlx:templateRef="atomdef">
<list dictRef="t:atom">
<scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
<scalar dataType="xsd:string" dictRef="t:atomrange">2-7</scalar>
</list>
<list dictRef="t:basis">
<scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
<scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
</list>
</module>
<module cmlx:templateRef="atomdef">
<list dictRef="t:atom">
<scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
<scalar dataType="xsd:string" dictRef="t:atomrange">8-31</scalar>
</list>
<list dictRef="t:basis">
<scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
<scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
</list>
</module>
<module cmlx:templateRef="atomdef">
<list dictRef="t:atom">
<scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
<scalar dataType="xsd:string" dictRef="t:atomrange">32-61</scalar>
</list>
<list dictRef="t:basis">
<scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
<scalar dataType="xsd:string" dictRef="t:basis">def2-SVP</scalar>
</list>
</module>
</module>
</comment>
Template definition
<record repeat="1" />
<templateList> <template id="atomdef" pattern="\s*[A-Za-z]{1,3}\s*([0-9,-]+)[\s*\\?]+" endPattern="\s*[A-Za-z]{1,3}\s*([0-9,-]+)[\s*\\?]+" endPattern2="~" endOffset="0" repeat="*"> <record>{A,cc:elementType}{X,t:atomrange}\s*\\?\s*</record> <templateList> <template id="basis" pattern="\s*basis.*" endPattern=".*" endOffset="0"> <record>\s*basis\s*=\s*{A,cc:elementType}{X,t:basis}[\s*\\?]+</record> <transform process="addDictRef" xpath=".//cml:list/cml:list" value="t:basis" /> <transform process="pullup" xpath=".//cml:list/cml:list" repeat="2" />
</template> <template id="jbas" pattern="\s*jbas.*" endPattern=".*" endOffset="0"> <record>\s*jbas\s*=\s*{A,cc:elementType}{X,t:jbas}[\s*\\?]+</record> <transform process="addDictRef" xpath=".//cml:list/cml:list" value="t:jbas" /> <transform process="pullup" xpath=".//cml:list/cml:list" repeat="2" />
</template> <template id="ecp" pattern="\s*ecp.*" endPattern=".*" endOffset="0"> <record>\s*ecp\s*=\s*{A,cc:elementType}{X,t:ecp}[\s*\\?]+</record> <transform process="addDictRef" xpath=".//cml:list/cml:list" value="t:ecp" /> <transform process="pullup" xpath=".//cml:list/cml:list" repeat="2" />
</template>
</templateList> <transform process="addDictRef" xpath=".//cml:list/cml:list" value="t:atom" /> <transform process="pullup" xpath=".//cml:list/cml:list" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />