l202.orient ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l202.orient |
| name | input or standard orientation |
| repeat | * |
| pattern | \s*(Input|Standard)\s*orientation:\s*$\s*\-+\s* |
| endPattern | \s*\d.*$\s*\-+\s* |
| endOffset | 2 |
| xml:base | l202/l202.orient.xml |
Input ​
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.093266
3 1 0 1.030741 0.000000 -0.364422
4 1 0 -0.515370 -0.892648 -0.364422
5 1 0 -0.515371 0.892648 -0.364422
---------------------------------------------------------------------
Output text ​
xml
<comment class="example.output" id="l202.orient">
<module cmlx:templateRef="l202.orient">
<molecule id="mol.l202.orient" cmlx:templateRef="atom">
<atomArray>
<atom id="a1" elementType="C" x3="0.0" y3="0.0" z3="0.0">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom id="a2" elementType="H" x3="0.0" y3="0.0" z3="1.093266">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom id="a3" elementType="H" x3="1.030741" y3="0.0" z3="-0.364422">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom id="a4" elementType="H" x3="-0.51537" y3="-0.892648" z3="-0.364422">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom id="a5" elementType="H" x3="-0.515371" y3="0.892648" z3="-0.364422">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="g:atomicType">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<formula formalCharge="0" concise="C 1 H 4">
<atomArray elementType="C H" count="1.0 4.0" />
</formula>
<bondArray>
<bond atomRefs2="a1 a2" id="a1_a2" order="S" />
<bond atomRefs2="a1 a3" id="a1_a3" order="S" />
<bond atomRefs2="a1 a4" id="a1_a4" order="S" />
<bond atomRefs2="a1 a5" id="a1_a5" order="S" />
</bondArray>
<property dictRef="cml:molmass">
<scalar dataType="xsd:double" units="unit:dalton">16.04246</scalar>
</property>
</molecule>
</module>
</comment>Template definition ​
xml
<record repeat="5" />
<record repeat="*" makeArray="true" id="atom">{I,cc:serial}{I,cc:elementType}{I,g:atomicType}{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
<record />
<transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='atom']/cml:array" id="mol.l202.orient" />
<transform process="pullupSingleton" xpath="./cml:list" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />